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/6XRZ-c79080bf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/6XRZ-c79080bf/inputs/seq.fa: 1
curr_seq: _GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU
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 87 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: 440
n_atoms_counter: 440
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/6XRZ-c79080bf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/6XRZ-c79080bf/inputs/seq.fa: 1
curr_seq: _GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU
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 87 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: 440
n_atoms_counter: 440
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/6XRZ-c79080bf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/6XRZ-c79080bf/inputs/seq.fa: 1
curr_seq: _GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU
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 87 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: 440
n_atoms_counter: 440
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/6XRZ-c79080bf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/6XRZ-c79080bf/inputs/seq.fa: 1
curr_seq: _GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU
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 87 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: 440
n_atoms_counter: 440
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/6XRZ-c79080bf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/6XRZ-c79080bf/inputs/seq.fa: 1
curr_seq: _GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU
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 87 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: 440
n_atoms_counter: 440
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/6XRZ-c79080bf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/6XRZ-c79080bf/inputs/seq.fa: 1
curr_seq: _GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU
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 87 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: 440
n_atoms_counter: 440
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/6XRZ-c79080bf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/6XRZ-c79080bf/inputs/seq.fa: 1
curr_seq: _GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU
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 87 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: 440
n_atoms_counter: 440
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/6XRZ-c79080bf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/6XRZ-c79080bf/inputs/seq.fa: 1
curr_seq: _GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU
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 87 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: 440
n_atoms_counter: 440
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/6XRZ-c79080bf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/6XRZ-c79080bf/inputs/seq.fa: 1
curr_seq: _GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU
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 87 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: 440
n_atoms_counter: 440
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/6XRZ-c79080bf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/6XRZ-c79080bf/inputs/seq.fa: 1
curr_seq: _GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUUUUUAAACGGGUUUGCGGUGUAAGUGCAGCCCGUCUUACACCGUGCGGCACAGGCACUAGUACUGAUGUCGUAUACAGGGCUUUU
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 87 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: 440
n_atoms_counter: 440
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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: -327.100948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.850948 (E_RNA)
where:
Base-Base interactions energy: -9.975
where: short stacking energy: -9.975
Base-Backbone interact. energy: -0.000
local terms energy: -338.876216
where:
bonds (distance) C4'-P energy: -84.527
bonds (distance) P-C4' energy: -78.729
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -73.069
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -327.100948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.850948 (E_RNA)
where:
Base-Base interactions energy: -9.975
where: short stacking energy: -9.975
Base-Backbone interact. energy: -0.000
local terms energy: -338.876216
where:
bonds (distance) C4'-P energy: -84.527
bonds (distance) P-C4' energy: -78.729
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -73.069
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -327.100948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.850948 (E_RNA)
where:
Base-Base interactions energy: -9.975
where: short stacking energy: -9.975
Base-Backbone interact. energy: -0.000
local terms energy: -338.876216
where:
bonds (distance) C4'-P energy: -84.527
bonds (distance) P-C4' energy: -78.729
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -73.069
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -327.100948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.850948 (E_RNA)
where:
Base-Base interactions energy: -9.975
where: short stacking energy: -9.975
Base-Backbone interact. energy: -0.000
local terms energy: -338.876216
where:
bonds (distance) C4'-P energy: -84.527
bonds (distance) P-C4' energy: -78.729
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -73.069
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -327.100948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.850948 (E_RNA)
where:
Base-Base interactions energy: -9.975
where: short stacking energy: -9.975
Base-Backbone interact. energy: -0.000
local terms energy: -338.876216
where:
bonds (distance) C4'-P energy: -84.527
bonds (distance) P-C4' energy: -78.729
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -73.069
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -327.100948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.850948 (E_RNA)
where:
Base-Base interactions energy: -9.975
where: short stacking energy: -9.975
Base-Backbone interact. energy: -0.000
local terms energy: -338.876216
where:
bonds (distance) C4'-P energy: -84.527
bonds (distance) P-C4' energy: -78.729
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -73.069
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -327.100948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.850948 (E_RNA)
where:
Base-Base interactions energy: -9.975
where: short stacking energy: -9.975
Base-Backbone interact. energy: -0.000
local terms energy: -338.876216
where:
bonds (distance) C4'-P energy: -84.527
bonds (distance) P-C4' energy: -78.729
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -73.069
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -327.100948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.850948 (E_RNA)
where:
Base-Base interactions energy: -9.975
where: short stacking energy: -9.975
Base-Backbone interact. energy: -0.000
local terms energy: -338.876216
where:
bonds (distance) C4'-P energy: -84.527
bonds (distance) P-C4' energy: -78.729
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -73.069
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -327.100948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.850948 (E_RNA)
where:
Base-Base interactions energy: -9.975
where: short stacking energy: -9.975
Base-Backbone interact. energy: -0.000
local terms energy: -338.876216
where:
bonds (distance) C4'-P energy: -84.527
bonds (distance) P-C4' energy: -78.729
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -73.069
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -327.100948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.850948 (E_RNA)
where:
Base-Base interactions energy: -9.975
where: short stacking energy: -9.975
Base-Backbone interact. energy: -0.000
local terms energy: -338.876216
where:
bonds (distance) C4'-P energy: -84.527
bonds (distance) P-C4' energy: -78.729
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -73.069
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -455.151835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.151835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.901835 (E_RNA)
where:
Base-Base interactions energy: -231.516
where: short stacking energy: -215.943
Base-Backbone interact. energy: -0.375
local terms energy: -245.010318
where:
bonds (distance) C4'-P energy: -50.380
bonds (distance) P-C4' energy: -60.800
flat angles C4'-P-C4' energy: -61.562
flat angles P-C4'-P energy: -29.042
tors. eta vs tors. theta energy: -43.227
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -417.588760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.588760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.338760 (E_RNA)
where:
Base-Base interactions energy: -211.113
where: short stacking energy: -176.010
Base-Backbone interact. energy: -0.873
local terms energy: -227.353132
where:
bonds (distance) C4'-P energy: -55.711
bonds (distance) P-C4' energy: -49.170
flat angles C4'-P-C4' energy: -54.121
flat angles P-C4'-P energy: -36.666
tors. eta vs tors. theta energy: -31.684
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -394.079683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.079683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.829683 (E_RNA)
where:
Base-Base interactions energy: -177.873
where: short stacking energy: -176.705
Base-Backbone interact. energy: 0.252
local terms energy: -238.209643
where:
bonds (distance) C4'-P energy: -55.408
bonds (distance) P-C4' energy: -51.384
flat angles C4'-P-C4' energy: -58.791
flat angles P-C4'-P energy: -33.983
tors. eta vs tors. theta energy: -38.644
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -379.162422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.162422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.912422 (E_RNA)
where:
Base-Base interactions energy: -195.396
where: short stacking energy: -161.487
Base-Backbone interact. energy: -1.204
local terms energy: -204.312144
where:
bonds (distance) C4'-P energy: -49.177
bonds (distance) P-C4' energy: -56.185
flat angles C4'-P-C4' energy: -50.665
flat angles P-C4'-P energy: -26.985
tors. eta vs tors. theta energy: -21.300
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -339.058875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.058875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.808875 (E_RNA)
where:
Base-Base interactions energy: -153.894
where: short stacking energy: -153.894
Base-Backbone interact. energy: 0.234
local terms energy: -207.149620
where:
bonds (distance) C4'-P energy: -51.555
bonds (distance) P-C4' energy: -44.187
flat angles C4'-P-C4' energy: -48.930
flat angles P-C4'-P energy: -29.947
tors. eta vs tors. theta energy: -32.530
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -330.470478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.470478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.220478 (E_RNA)
where:
Base-Base interactions energy: -22.160
where: short stacking energy: -22.160
Base-Backbone interact. energy: -0.000
local terms energy: -330.060178
where:
bonds (distance) C4'-P energy: -81.352
bonds (distance) P-C4' energy: -75.105
flat angles C4'-P-C4' energy: -63.496
flat angles P-C4'-P energy: -71.683
tors. eta vs tors. theta energy: -38.425
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -327.616698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.616698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.366698 (E_RNA)
where:
Base-Base interactions energy: -20.754
where: short stacking energy: -20.754
Base-Backbone interact. energy: -0.000
local terms energy: -328.613017
where:
bonds (distance) C4'-P energy: -80.710
bonds (distance) P-C4' energy: -74.866
flat angles C4'-P-C4' energy: -63.474
flat angles P-C4'-P energy: -71.373
tors. eta vs tors. theta energy: -38.190
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -330.755941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.755941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.505941 (E_RNA)
where:
Base-Base interactions energy: -22.315
where: short stacking energy: -22.315
Base-Backbone interact. energy: -0.000
local terms energy: -330.190389
where:
bonds (distance) C4'-P energy: -81.903
bonds (distance) P-C4' energy: -74.418
flat angles C4'-P-C4' energy: -63.438
flat angles P-C4'-P energy: -72.066
tors. eta vs tors. theta energy: -38.365
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -334.105315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.105315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.855315 (E_RNA)
where:
Base-Base interactions energy: -26.884
where: short stacking energy: -26.884
Base-Backbone interact. energy: -0.000
local terms energy: -328.970834
where:
bonds (distance) C4'-P energy: -80.289
bonds (distance) P-C4' energy: -74.611
flat angles C4'-P-C4' energy: -63.866
flat angles P-C4'-P energy: -71.928
tors. eta vs tors. theta energy: -38.277
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -329.208605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.208605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.958605 (E_RNA)
where:
Base-Base interactions energy: -16.434
where: short stacking energy: -16.434
Base-Backbone interact. energy: -0.000
local terms energy: -334.524673
where:
bonds (distance) C4'-P energy: -82.470
bonds (distance) P-C4' energy: -77.761
flat angles C4'-P-C4' energy: -63.297
flat angles P-C4'-P energy: -72.553
tors. eta vs tors. theta energy: -38.444
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -514.928893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.928893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.678893 (E_RNA)
where:
Base-Base interactions energy: -278.855
where: short stacking energy: -197.322
Base-Backbone interact. energy: -0.615
local terms energy: -257.209176
where:
bonds (distance) C4'-P energy: -60.779
bonds (distance) P-C4' energy: -61.378
flat angles C4'-P-C4' energy: -59.287
flat angles P-C4'-P energy: -33.854
tors. eta vs tors. theta energy: -41.911
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -493.146772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.146772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.896772 (E_RNA)
where:
Base-Base interactions energy: -256.666
where: short stacking energy: -184.489
Base-Backbone interact. energy: 0.197
local terms energy: -258.428590
where:
bonds (distance) C4'-P energy: -56.644
bonds (distance) P-C4' energy: -60.291
flat angles C4'-P-C4' energy: -56.721
flat angles P-C4'-P energy: -41.271
tors. eta vs tors. theta energy: -43.501
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -409.812160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.812160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.562160 (E_RNA)
where:
Base-Base interactions energy: -204.568
where: short stacking energy: -189.942
Base-Backbone interact. energy: -0.402
local terms energy: -226.592374
where:
bonds (distance) C4'-P energy: -52.744
bonds (distance) P-C4' energy: -52.579
flat angles C4'-P-C4' energy: -52.174
flat angles P-C4'-P energy: -31.890
tors. eta vs tors. theta energy: -37.206
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -368.394000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.394000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.144000 (E_RNA)
where:
Base-Base interactions energy: -174.059
where: short stacking energy: -156.050
Base-Backbone interact. energy: -0.862
local terms energy: -215.223776
where:
bonds (distance) C4'-P energy: -52.624
bonds (distance) P-C4' energy: -46.869
flat angles C4'-P-C4' energy: -55.882
flat angles P-C4'-P energy: -35.795
tors. eta vs tors. theta energy: -24.053
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -446.721144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.721144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.471144 (E_RNA)
where:
Base-Base interactions energy: -248.427
where: short stacking energy: -154.804
Base-Backbone interact. energy: 0.079
local terms energy: -220.123736
where:
bonds (distance) C4'-P energy: -47.594
bonds (distance) P-C4' energy: -57.247
flat angles C4'-P-C4' energy: -46.199
flat angles P-C4'-P energy: -30.235
tors. eta vs tors. theta energy: -38.849
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -372.234330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.234330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.984330 (E_RNA)
where:
Base-Base interactions energy: -204.629
where: short stacking energy: -124.080
Base-Backbone interact. energy: -0.046
local terms energy: -189.309056
where:
bonds (distance) C4'-P energy: -55.550
bonds (distance) P-C4' energy: -55.712
flat angles C4'-P-C4' energy: -45.934
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -10.982
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -281.510541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.510541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.260541 (E_RNA)
where:
Base-Base interactions energy: -136.697
where: short stacking energy: -110.727
Base-Backbone interact. energy: 0.545
local terms energy: -167.108468
where:
bonds (distance) C4'-P energy: -44.567
bonds (distance) P-C4' energy: -46.797
flat angles C4'-P-C4' energy: -53.314
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -0.165
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -274.617611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.617611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.367611 (E_RNA)
where:
Base-Base interactions energy: -129.711
where: short stacking energy: -104.356
Base-Backbone interact. energy: -0.818
local terms energy: -165.838310
where:
bonds (distance) C4'-P energy: -56.806
bonds (distance) P-C4' energy: -50.008
flat angles C4'-P-C4' energy: -42.198
flat angles P-C4'-P energy: -15.699
tors. eta vs tors. theta energy: -1.126
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -232.754789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.754789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.504789 (E_RNA)
where:
Base-Base interactions energy: -105.624
where: short stacking energy: -95.179
Base-Backbone interact. energy: -1.647
local terms energy: -147.234115
where:
bonds (distance) C4'-P energy: -43.668
bonds (distance) P-C4' energy: -39.415
flat angles C4'-P-C4' energy: -43.931
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: 1.918
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -235.122583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.122583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.872583 (E_RNA)
where:
Base-Base interactions energy: -112.809
where: short stacking energy: -72.608
Base-Backbone interact. energy: -1.024
local terms energy: -143.040198
where:
bonds (distance) C4'-P energy: -50.541
bonds (distance) P-C4' energy: -43.314
flat angles C4'-P-C4' energy: -39.977
flat angles P-C4'-P energy: -17.645
tors. eta vs tors. theta energy: 8.436
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -557.972660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.972660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.722660 (E_RNA)
where:
Base-Base interactions energy: -311.438
where: short stacking energy: -200.680
Base-Backbone interact. energy: -2.865
local terms energy: -265.420452
where:
bonds (distance) C4'-P energy: -57.993
bonds (distance) P-C4' energy: -53.220
flat angles C4'-P-C4' energy: -57.901
flat angles P-C4'-P energy: -44.445
tors. eta vs tors. theta energy: -51.863
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -524.148251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.148251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.898251 (E_RNA)
where:
Base-Base interactions energy: -304.990
where: short stacking energy: -194.107
Base-Backbone interact. energy: -0.815
local terms energy: -240.093643
where:
bonds (distance) C4'-P energy: -58.527
bonds (distance) P-C4' energy: -60.328
flat angles C4'-P-C4' energy: -48.776
flat angles P-C4'-P energy: -29.318
tors. eta vs tors. theta energy: -43.144
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -399.097910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.097910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.847910 (E_RNA)
where:
Base-Base interactions energy: -189.644
where: short stacking energy: -163.677
Base-Backbone interact. energy: -0.474
local terms energy: -230.729934
where:
bonds (distance) C4'-P energy: -52.747
bonds (distance) P-C4' energy: -56.250
flat angles C4'-P-C4' energy: -51.017
flat angles P-C4'-P energy: -32.163
tors. eta vs tors. theta energy: -38.554
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -399.129890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.129890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.879890 (E_RNA)
where:
Base-Base interactions energy: -215.292
where: short stacking energy: -145.625
Base-Backbone interact. energy: -1.244
local terms energy: -204.343797
where:
bonds (distance) C4'-P energy: -54.818
bonds (distance) P-C4' energy: -54.868
flat angles C4'-P-C4' energy: -39.172
flat angles P-C4'-P energy: -29.690
tors. eta vs tors. theta energy: -25.795
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -447.561894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.561894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.311894 (E_RNA)
where:
Base-Base interactions energy: -243.818
where: short stacking energy: -137.180
Base-Backbone interact. energy: -1.907
local terms energy: -223.586382
where:
bonds (distance) C4'-P energy: -51.312
bonds (distance) P-C4' energy: -62.737
flat angles C4'-P-C4' energy: -52.688
flat angles P-C4'-P energy: -33.333
tors. eta vs tors. theta energy: -23.517
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -495.097885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.097885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.847885 (E_RNA)
where:
Base-Base interactions energy: -309.803
where: short stacking energy: -153.984
Base-Backbone interact. energy: -1.733
local terms energy: -205.311663
where:
bonds (distance) C4'-P energy: -48.333
bonds (distance) P-C4' energy: -47.029
flat angles C4'-P-C4' energy: -44.373
flat angles P-C4'-P energy: -32.061
tors. eta vs tors. theta energy: -33.517
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -351.653988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.653988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.403988 (E_RNA)
where:
Base-Base interactions energy: -200.147
where: short stacking energy: -108.761
Base-Backbone interact. energy: -0.870
local terms energy: -172.387676
where:
bonds (distance) C4'-P energy: -54.163
bonds (distance) P-C4' energy: -52.717
flat angles C4'-P-C4' energy: -35.569
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -6.525
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -257.754322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.754322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.504322 (E_RNA)
where:
Base-Base interactions energy: -134.224
where: short stacking energy: -96.420
Base-Backbone interact. energy: 0.471
local terms energy: -145.751079
where:
bonds (distance) C4'-P energy: -39.204
bonds (distance) P-C4' energy: -46.039
flat angles C4'-P-C4' energy: -32.254
flat angles P-C4'-P energy: -24.321
tors. eta vs tors. theta energy: -3.932
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -268.598292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.598292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.348292 (E_RNA)
where:
Base-Base interactions energy: -119.140
where: short stacking energy: -75.602
Base-Backbone interact. energy: -0.944
local terms energy: -170.264753
where:
bonds (distance) C4'-P energy: -47.126
bonds (distance) P-C4' energy: -48.035
flat angles C4'-P-C4' energy: -44.755
flat angles P-C4'-P energy: -28.834
tors. eta vs tors. theta energy: -1.514
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -213.026580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.026580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.776580 (E_RNA)
where:
Base-Base interactions energy: -93.006
where: short stacking energy: -77.303
Base-Backbone interact. energy: 3.391
local terms energy: -145.161787
where:
bonds (distance) C4'-P energy: -47.783
bonds (distance) P-C4' energy: -49.945
flat angles C4'-P-C4' energy: -26.253
flat angles P-C4'-P energy: -22.171
tors. eta vs tors. theta energy: 0.990
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -593.481838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.481838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.231838 (E_RNA)
where:
Base-Base interactions energy: -347.615
where: short stacking energy: -220.241
Base-Backbone interact. energy: -0.944
local terms energy: -266.672298
where:
bonds (distance) C4'-P energy: -49.387
bonds (distance) P-C4' energy: -59.027
flat angles C4'-P-C4' energy: -56.941
flat angles P-C4'-P energy: -46.049
tors. eta vs tors. theta energy: -55.268
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -558.451178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.451178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.201178 (E_RNA)
where:
Base-Base interactions energy: -319.594
where: short stacking energy: -207.918
Base-Backbone interact. energy: -0.587
local terms energy: -260.020536
where:
bonds (distance) C4'-P energy: -56.059
bonds (distance) P-C4' energy: -59.109
flat angles C4'-P-C4' energy: -53.516
flat angles P-C4'-P energy: -32.210
tors. eta vs tors. theta energy: -59.128
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -477.668451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.668451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.418451 (E_RNA)
where:
Base-Base interactions energy: -262.077
where: short stacking energy: -215.005
Base-Backbone interact. energy: -0.351
local terms energy: -236.989908
where:
bonds (distance) C4'-P energy: -46.926
bonds (distance) P-C4' energy: -59.089
flat angles C4'-P-C4' energy: -52.761
flat angles P-C4'-P energy: -35.421
tors. eta vs tors. theta energy: -42.793
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -501.421697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.421697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.171697 (E_RNA)
where:
Base-Base interactions energy: -297.008
where: short stacking energy: -165.707
Base-Backbone interact. energy: -1.183
local terms energy: -224.980448
where:
bonds (distance) C4'-P energy: -42.298
bonds (distance) P-C4' energy: -62.741
flat angles C4'-P-C4' energy: -48.772
flat angles P-C4'-P energy: -38.228
tors. eta vs tors. theta energy: -32.941
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -345.677492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.677492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.427492 (E_RNA)
where:
Base-Base interactions energy: -173.505
where: short stacking energy: -135.826
Base-Backbone interact. energy: -1.265
local terms energy: -192.657859
where:
bonds (distance) C4'-P energy: -52.352
bonds (distance) P-C4' energy: -49.052
flat angles C4'-P-C4' energy: -46.632
flat angles P-C4'-P energy: -27.312
tors. eta vs tors. theta energy: -17.310
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -475.544473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.544473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.294473 (E_RNA)
where:
Base-Base interactions energy: -297.336
where: short stacking energy: -145.473
Base-Backbone interact. energy: 5.857
local terms energy: -205.814790
where:
bonds (distance) C4'-P energy: -47.774
bonds (distance) P-C4' energy: -54.418
flat angles C4'-P-C4' energy: -48.865
flat angles P-C4'-P energy: -24.783
tors. eta vs tors. theta energy: -29.975
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -359.084460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.084460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.834460 (E_RNA)
where:
Base-Base interactions energy: -186.445
where: short stacking energy: -132.865
Base-Backbone interact. energy: -0.518
local terms energy: -193.871140
where:
bonds (distance) C4'-P energy: -49.229
bonds (distance) P-C4' energy: -50.865
flat angles C4'-P-C4' energy: -45.399
flat angles P-C4'-P energy: -31.532
tors. eta vs tors. theta energy: -16.847
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -288.045300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.045300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.795300 (E_RNA)
where:
Base-Base interactions energy: -129.863
where: short stacking energy: -101.053
Base-Backbone interact. energy: -1.047
local terms energy: -178.884989
where:
bonds (distance) C4'-P energy: -58.070
bonds (distance) P-C4' energy: -47.515
flat angles C4'-P-C4' energy: -51.064
flat angles P-C4'-P energy: -21.609
tors. eta vs tors. theta energy: -0.627
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -249.928695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.928695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.678695 (E_RNA)
where:
Base-Base interactions energy: -113.023
where: short stacking energy: -67.302
Base-Backbone interact. energy: -1.145
local terms energy: -157.510688
where:
bonds (distance) C4'-P energy: -58.575
bonds (distance) P-C4' energy: -49.267
flat angles C4'-P-C4' energy: -38.009
flat angles P-C4'-P energy: -24.716
tors. eta vs tors. theta energy: 13.056
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -231.528501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.528501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.278501 (E_RNA)
where:
Base-Base interactions energy: -80.077
where: short stacking energy: -53.617
Base-Backbone interact. energy: -0.967
local terms energy: -172.233642
where:
bonds (distance) C4'-P energy: -55.707
bonds (distance) P-C4' energy: -56.716
flat angles C4'-P-C4' energy: -44.672
flat angles P-C4'-P energy: -22.632
tors. eta vs tors. theta energy: 7.493
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -602.335032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.335032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.085032 (E_RNA)
where:
Base-Base interactions energy: -358.538
where: short stacking energy: -203.783
Base-Backbone interact. energy: -0.374
local terms energy: -265.172890
where:
bonds (distance) C4'-P energy: -65.279
bonds (distance) P-C4' energy: -48.919
flat angles C4'-P-C4' energy: -56.877
flat angles P-C4'-P energy: -46.569
tors. eta vs tors. theta energy: -47.529
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -574.541595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.291595 (E_RNA)
where:
Base-Base interactions energy: -340.350
where: short stacking energy: -196.431
Base-Backbone interact. energy: 0.577
local terms energy: -256.517887
where:
bonds (distance) C4'-P energy: -47.680
bonds (distance) P-C4' energy: -59.234
flat angles C4'-P-C4' energy: -56.513
flat angles P-C4'-P energy: -44.394
tors. eta vs tors. theta energy: -48.696
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -519.861773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.861773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.611773 (E_RNA)
where:
Base-Base interactions energy: -292.666
where: short stacking energy: -190.012
Base-Backbone interact. energy: -0.937
local terms energy: -248.009159
where:
bonds (distance) C4'-P energy: -51.422
bonds (distance) P-C4' energy: -48.570
flat angles C4'-P-C4' energy: -61.500
flat angles P-C4'-P energy: -44.737
tors. eta vs tors. theta energy: -41.781
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -429.099641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.099641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.849641 (E_RNA)
where:
Base-Base interactions energy: -243.041
where: short stacking energy: -166.440
Base-Backbone interact. energy: 5.517
local terms energy: -213.325841
where:
bonds (distance) C4'-P energy: -52.223
bonds (distance) P-C4' energy: -56.114
flat angles C4'-P-C4' energy: -46.934
flat angles P-C4'-P energy: -32.948
tors. eta vs tors. theta energy: -25.106
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -530.789577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.789577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.539577 (E_RNA)
where:
Base-Base interactions energy: -320.647
where: short stacking energy: -176.159
Base-Backbone interact. energy: -1.241
local terms energy: -230.651511
where:
bonds (distance) C4'-P energy: -48.458
bonds (distance) P-C4' energy: -48.048
flat angles C4'-P-C4' energy: -55.680
flat angles P-C4'-P energy: -34.586
tors. eta vs tors. theta energy: -43.880
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -321.753663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.753663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.503663 (E_RNA)
where:
Base-Base interactions energy: -157.142
where: short stacking energy: -115.566
Base-Backbone interact. energy: 0.149
local terms energy: -186.510423
where:
bonds (distance) C4'-P energy: -45.536
bonds (distance) P-C4' energy: -49.546
flat angles C4'-P-C4' energy: -49.459
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -19.937
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -325.701991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.701991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.451991 (E_RNA)
where:
Base-Base interactions energy: -153.396
where: short stacking energy: -130.693
Base-Backbone interact. energy: -0.403
local terms energy: -193.653520
where:
bonds (distance) C4'-P energy: -41.390
bonds (distance) P-C4' energy: -51.750
flat angles C4'-P-C4' energy: -43.199
flat angles P-C4'-P energy: -31.994
tors. eta vs tors. theta energy: -25.321
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -319.507753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.507753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.257753 (E_RNA)
where:
Base-Base interactions energy: -170.433
where: short stacking energy: -103.037
Base-Backbone interact. energy: -0.009
local terms energy: -170.815336
where:
bonds (distance) C4'-P energy: -49.381
bonds (distance) P-C4' energy: -48.511
flat angles C4'-P-C4' energy: -35.706
flat angles P-C4'-P energy: -31.098
tors. eta vs tors. theta energy: -6.119
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -244.001392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.001392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.751392 (E_RNA)
where:
Base-Base interactions energy: -93.329
where: short stacking energy: -83.679
Base-Backbone interact. energy: 1.126
local terms energy: -173.548102
where:
bonds (distance) C4'-P energy: -54.139
bonds (distance) P-C4' energy: -53.290
flat angles C4'-P-C4' energy: -38.987
flat angles P-C4'-P energy: -25.216
tors. eta vs tors. theta energy: -1.916
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -213.582556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.582556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.332556 (E_RNA)
where:
Base-Base interactions energy: -67.359
where: short stacking energy: -63.872
Base-Backbone interact. energy: 0.031
local terms energy: -168.004292
where:
bonds (distance) C4'-P energy: -47.876
bonds (distance) P-C4' energy: -44.564
flat angles C4'-P-C4' energy: -48.494
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -6.777
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -632.332037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.332037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.082037 (E_RNA)
where:
Base-Base interactions energy: -410.337
where: short stacking energy: -209.304
Base-Backbone interact. energy: 2.416
local terms energy: -246.161323
where:
bonds (distance) C4'-P energy: -50.534
bonds (distance) P-C4' energy: -50.395
flat angles C4'-P-C4' energy: -53.647
flat angles P-C4'-P energy: -43.873
tors. eta vs tors. theta energy: -47.712
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -600.961865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.961865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.711865 (E_RNA)
where:
Base-Base interactions energy: -371.147
where: short stacking energy: -186.013
Base-Backbone interact. energy: -1.657
local terms energy: -249.907805
where:
bonds (distance) C4'-P energy: -48.007
bonds (distance) P-C4' energy: -56.609
flat angles C4'-P-C4' energy: -60.746
flat angles P-C4'-P energy: -48.127
tors. eta vs tors. theta energy: -36.418
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -543.267365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.267365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.017365 (E_RNA)
where:
Base-Base interactions energy: -331.197
where: short stacking energy: -178.634
Base-Backbone interact. energy: -0.367
local terms energy: -233.453529
where:
bonds (distance) C4'-P energy: -47.564
bonds (distance) P-C4' energy: -58.982
flat angles C4'-P-C4' energy: -57.173
flat angles P-C4'-P energy: -26.948
tors. eta vs tors. theta energy: -42.786
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -535.089860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.089860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.839860 (E_RNA)
where:
Base-Base interactions energy: -331.051
where: short stacking energy: -179.367
Base-Backbone interact. energy: -1.971
local terms energy: -223.817749
where:
bonds (distance) C4'-P energy: -45.608
bonds (distance) P-C4' energy: -59.574
flat angles C4'-P-C4' energy: -50.882
flat angles P-C4'-P energy: -34.391
tors. eta vs tors. theta energy: -33.363
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -457.507645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.507645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.257645 (E_RNA)
where:
Base-Base interactions energy: -296.218
where: short stacking energy: -160.071
Base-Backbone interact. energy: -1.076
local terms energy: -181.963374
where:
bonds (distance) C4'-P energy: -43.576
bonds (distance) P-C4' energy: -40.353
flat angles C4'-P-C4' energy: -44.108
flat angles P-C4'-P energy: -27.175
tors. eta vs tors. theta energy: -26.752
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -386.987418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.987418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.737418 (E_RNA)
where:
Base-Base interactions energy: -197.514
where: short stacking energy: -127.076
Base-Backbone interact. energy: 0.821
local terms energy: -212.043831
where:
bonds (distance) C4'-P energy: -47.116
bonds (distance) P-C4' energy: -53.626
flat angles C4'-P-C4' energy: -59.488
flat angles P-C4'-P energy: -37.041
tors. eta vs tors. theta energy: -14.773
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -335.307644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.307644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.057644 (E_RNA)
where:
Base-Base interactions energy: -187.662
where: short stacking energy: -104.867
Base-Backbone interact. energy: 0.093
local terms energy: -169.488631
where:
bonds (distance) C4'-P energy: -41.897
bonds (distance) P-C4' energy: -52.696
flat angles C4'-P-C4' energy: -42.674
flat angles P-C4'-P energy: -32.151
tors. eta vs tors. theta energy: -0.070
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -258.691492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.691492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.441492 (E_RNA)
where:
Base-Base interactions energy: -99.550
where: short stacking energy: -90.198
Base-Backbone interact. energy: -0.626
local terms energy: -180.266026
where:
bonds (distance) C4'-P energy: -47.667
bonds (distance) P-C4' energy: -57.906
flat angles C4'-P-C4' energy: -45.818
flat angles P-C4'-P energy: -28.046
tors. eta vs tors. theta energy: -0.829
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -238.414439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.414439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.164439 (E_RNA)
where:
Base-Base interactions energy: -102.450
where: short stacking energy: -95.078
Base-Backbone interact. energy: 0.549
local terms energy: -158.263084
where:
bonds (distance) C4'-P energy: -40.126
bonds (distance) P-C4' energy: -40.540
flat angles C4'-P-C4' energy: -49.416
flat angles P-C4'-P energy: -21.707
tors. eta vs tors. theta energy: -6.474
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -219.741254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.741254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.491254 (E_RNA)
where:
Base-Base interactions energy: -66.199
where: short stacking energy: -63.154
Base-Backbone interact. energy: 0.096
local terms energy: -175.388091
where:
bonds (distance) C4'-P energy: -39.995
bonds (distance) P-C4' energy: -52.574
flat angles C4'-P-C4' energy: -49.706
flat angles P-C4'-P energy: -28.091
tors. eta vs tors. theta energy: -5.022
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -649.782142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.782142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.532142 (E_RNA)
where:
Base-Base interactions energy: -409.279
where: short stacking energy: -209.138
Base-Backbone interact. energy: -1.707
local terms energy: -260.546026
where:
bonds (distance) C4'-P energy: -52.568
bonds (distance) P-C4' energy: -61.933
flat angles C4'-P-C4' energy: -63.721
flat angles P-C4'-P energy: -33.758
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -606.845920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.845920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.595920 (E_RNA)
where:
Base-Base interactions energy: -384.058
where: short stacking energy: -193.068
Base-Backbone interact. energy: -2.037
local terms energy: -242.500834
where:
bonds (distance) C4'-P energy: -52.070
bonds (distance) P-C4' energy: -57.778
flat angles C4'-P-C4' energy: -53.934
flat angles P-C4'-P energy: -36.696
tors. eta vs tors. theta energy: -42.023
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -545.217959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.217959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.967959 (E_RNA)
where:
Base-Base interactions energy: -339.235
where: short stacking energy: -169.005
Base-Backbone interact. energy: -0.441
local terms energy: -227.292594
where:
bonds (distance) C4'-P energy: -49.562
bonds (distance) P-C4' energy: -51.877
flat angles C4'-P-C4' energy: -54.480
flat angles P-C4'-P energy: -43.052
tors. eta vs tors. theta energy: -28.322
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -564.533778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.533778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.283778 (E_RNA)
where:
Base-Base interactions energy: -343.246
where: short stacking energy: -171.776
Base-Backbone interact. energy: -2.224
local terms energy: -240.813213
where:
bonds (distance) C4'-P energy: -53.497
bonds (distance) P-C4' energy: -55.948
flat angles C4'-P-C4' energy: -50.650
flat angles P-C4'-P energy: -42.342
tors. eta vs tors. theta energy: -38.376
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -491.806324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.806324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.556324 (E_RNA)
where:
Base-Base interactions energy: -294.146
where: short stacking energy: -167.216
Base-Backbone interact. energy: -1.190
local terms energy: -218.221073
where:
bonds (distance) C4'-P energy: -49.921
bonds (distance) P-C4' energy: -60.815
flat angles C4'-P-C4' energy: -53.428
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -33.154
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -345.723174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.723174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.473174 (E_RNA)
where:
Base-Base interactions energy: -163.412
where: short stacking energy: -112.138
Base-Backbone interact. energy: 4.032
local terms energy: -208.092557
where:
bonds (distance) C4'-P energy: -50.192
bonds (distance) P-C4' energy: -58.351
flat angles C4'-P-C4' energy: -55.159
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -19.067
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -349.600226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.600226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.350226 (E_RNA)
where:
Base-Base interactions energy: -206.925
where: short stacking energy: -99.572
Base-Backbone interact. energy: -1.085
local terms energy: -163.340041
where:
bonds (distance) C4'-P energy: -44.105
bonds (distance) P-C4' energy: -45.371
flat angles C4'-P-C4' energy: -39.850
flat angles P-C4'-P energy: -27.875
tors. eta vs tors. theta energy: -6.139
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -282.513321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.513321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.263321 (E_RNA)
where:
Base-Base interactions energy: -122.893
where: short stacking energy: -100.249
Base-Backbone interact. energy: -2.588
local terms energy: -178.781965
where:
bonds (distance) C4'-P energy: -45.858
bonds (distance) P-C4' energy: -48.715
flat angles C4'-P-C4' energy: -47.652
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -11.314
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -240.958362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.958362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.708362 (E_RNA)
where:
Base-Base interactions energy: -95.314
where: short stacking energy: -86.105
Base-Backbone interact. energy: -1.065
local terms energy: -166.329540
where:
bonds (distance) C4'-P energy: -35.912
bonds (distance) P-C4' energy: -41.827
flat angles C4'-P-C4' energy: -51.999
flat angles P-C4'-P energy: -28.433
tors. eta vs tors. theta energy: -8.157
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -209.373855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.373855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.123855 (E_RNA)
where:
Base-Base interactions energy: -83.172
where: short stacking energy: -72.292
Base-Backbone interact. energy: 3.170
local terms energy: -151.121800
where:
bonds (distance) C4'-P energy: -44.161
bonds (distance) P-C4' energy: -47.111
flat angles C4'-P-C4' energy: -40.271
flat angles P-C4'-P energy: -27.898
tors. eta vs tors. theta energy: 8.319
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -693.127962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.127962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.877962 (E_RNA)
where:
Base-Base interactions energy: -459.425
where: short stacking energy: -210.857
Base-Backbone interact. energy: 0.569
local terms energy: -256.021103
where:
bonds (distance) C4'-P energy: -56.105
bonds (distance) P-C4' energy: -59.126
flat angles C4'-P-C4' energy: -54.737
flat angles P-C4'-P energy: -34.277
tors. eta vs tors. theta energy: -51.776
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -627.638217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.638217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.388217 (E_RNA)
where:
Base-Base interactions energy: -388.946
where: short stacking energy: -169.840
Base-Backbone interact. energy: -1.308
local terms energy: -259.133837
where:
bonds (distance) C4'-P energy: -56.773
bonds (distance) P-C4' energy: -63.836
flat angles C4'-P-C4' energy: -58.214
flat angles P-C4'-P energy: -46.889
tors. eta vs tors. theta energy: -33.422
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -561.505576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.505576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.255576 (E_RNA)
where:
Base-Base interactions energy: -363.194
where: short stacking energy: -192.778
Base-Backbone interact. energy: 0.353
local terms energy: -220.414783
where:
bonds (distance) C4'-P energy: -53.142
bonds (distance) P-C4' energy: -50.872
flat angles C4'-P-C4' energy: -41.856
flat angles P-C4'-P energy: -33.832
tors. eta vs tors. theta energy: -40.712
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -536.510951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.510951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.260951 (E_RNA)
where:
Base-Base interactions energy: -335.532
where: short stacking energy: -175.305
Base-Backbone interact. energy: -1.854
local terms energy: -220.874886
where:
bonds (distance) C4'-P energy: -48.363
bonds (distance) P-C4' energy: -50.899
flat angles C4'-P-C4' energy: -51.102
flat angles P-C4'-P energy: -43.704
tors. eta vs tors. theta energy: -26.807
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -501.728553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.728553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.478553 (E_RNA)
where:
Base-Base interactions energy: -314.121
where: short stacking energy: -164.969
Base-Backbone interact. energy: -0.503
local terms energy: -208.854625
where:
bonds (distance) C4'-P energy: -50.765
bonds (distance) P-C4' energy: -53.247
flat angles C4'-P-C4' energy: -46.668
flat angles P-C4'-P energy: -26.182
tors. eta vs tors. theta energy: -31.991
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -349.261544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.261544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.011544 (E_RNA)
where:
Base-Base interactions energy: -177.929
where: short stacking energy: -136.848
Base-Backbone interact. energy: -1.875
local terms energy: -191.207360
where:
bonds (distance) C4'-P energy: -46.941
bonds (distance) P-C4' energy: -58.058
flat angles C4'-P-C4' energy: -52.940
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -9.884
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -365.508831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.508831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.258831 (E_RNA)
where:
Base-Base interactions energy: -203.500
where: short stacking energy: -124.834
Base-Backbone interact. energy: -0.801
local terms energy: -182.958066
where:
bonds (distance) C4'-P energy: -46.416
bonds (distance) P-C4' energy: -46.252
flat angles C4'-P-C4' energy: -41.630
flat angles P-C4'-P energy: -27.376
tors. eta vs tors. theta energy: -21.284
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -299.601044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.601044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.351044 (E_RNA)
where:
Base-Base interactions energy: -130.656
where: short stacking energy: -107.854
Base-Backbone interact. energy: 2.621
local terms energy: -193.316966
where:
bonds (distance) C4'-P energy: -53.878
bonds (distance) P-C4' energy: -46.060
flat angles C4'-P-C4' energy: -53.104
flat angles P-C4'-P energy: -30.374
tors. eta vs tors. theta energy: -9.902
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -258.000305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.000305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.750305 (E_RNA)
where:
Base-Base interactions energy: -129.319
where: short stacking energy: -91.333
Base-Backbone interact. energy: 0.005
local terms energy: -150.436145
where:
bonds (distance) C4'-P energy: -50.868
bonds (distance) P-C4' energy: -40.911
flat angles C4'-P-C4' energy: -32.982
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -2.458
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -216.536829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.536829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.286829 (E_RNA)
where:
Base-Base interactions energy: -60.470
where: short stacking energy: -51.961
Base-Backbone interact. energy: 0.356
local terms energy: -178.172444
where:
bonds (distance) C4'-P energy: -53.221
bonds (distance) P-C4' energy: -55.312
flat angles C4'-P-C4' energy: -44.686
flat angles P-C4'-P energy: -33.010
tors. eta vs tors. theta energy: 8.056
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -712.410035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.410035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.160035 (E_RNA)
where:
Base-Base interactions energy: -473.096
where: short stacking energy: -212.023
Base-Backbone interact. energy: -1.289
local terms energy: -259.775244
where:
bonds (distance) C4'-P energy: -57.990
bonds (distance) P-C4' energy: -57.185
flat angles C4'-P-C4' energy: -56.690
flat angles P-C4'-P energy: -37.506
tors. eta vs tors. theta energy: -50.404
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -640.569796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.569796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.319796 (E_RNA)
where:
Base-Base interactions energy: -404.664
where: short stacking energy: -177.510
Base-Backbone interact. energy: -1.140
local terms energy: -256.515115
where:
bonds (distance) C4'-P energy: -61.402
bonds (distance) P-C4' energy: -62.151
flat angles C4'-P-C4' energy: -46.501
flat angles P-C4'-P energy: -44.154
tors. eta vs tors. theta energy: -42.307
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -591.472363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.472363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.222363 (E_RNA)
where:
Base-Base interactions energy: -394.872
where: short stacking energy: -193.959
Base-Backbone interact. energy: -0.157
local terms energy: -218.193627
where:
bonds (distance) C4'-P energy: -40.161
bonds (distance) P-C4' energy: -52.169
flat angles C4'-P-C4' energy: -58.489
flat angles P-C4'-P energy: -26.091
tors. eta vs tors. theta energy: -41.284
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -546.472202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.472202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.222202 (E_RNA)
where:
Base-Base interactions energy: -354.910
where: short stacking energy: -158.710
Base-Backbone interact. energy: -1.258
local terms energy: -212.053960
where:
bonds (distance) C4'-P energy: -44.394
bonds (distance) P-C4' energy: -54.867
flat angles C4'-P-C4' energy: -47.252
flat angles P-C4'-P energy: -37.990
tors. eta vs tors. theta energy: -27.552
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -535.657241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.657241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.407241 (E_RNA)
where:
Base-Base interactions energy: -333.866
where: short stacking energy: -174.674
Base-Backbone interact. energy: -0.634
local terms energy: -222.907047
where:
bonds (distance) C4'-P energy: -50.000
bonds (distance) P-C4' energy: -49.196
flat angles C4'-P-C4' energy: -59.830
flat angles P-C4'-P energy: -34.756
tors. eta vs tors. theta energy: -29.125
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -385.504584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.504584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.254584 (E_RNA)
where:
Base-Base interactions energy: -194.144
where: short stacking energy: -130.109
Base-Backbone interact. energy: -1.397
local terms energy: -211.713342
where:
bonds (distance) C4'-P energy: -55.292
bonds (distance) P-C4' energy: -57.149
flat angles C4'-P-C4' energy: -49.952
flat angles P-C4'-P energy: -29.230
tors. eta vs tors. theta energy: -20.091
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -363.649014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.649014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.399014 (E_RNA)
where:
Base-Base interactions energy: -208.695
where: short stacking energy: -127.506
Base-Backbone interact. energy: -0.424
local terms energy: -176.280811
where:
bonds (distance) C4'-P energy: -44.795
bonds (distance) P-C4' energy: -39.451
flat angles C4'-P-C4' energy: -50.014
flat angles P-C4'-P energy: -35.267
tors. eta vs tors. theta energy: -6.753
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -263.810884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.810884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.560884 (E_RNA)
where:
Base-Base interactions energy: -133.021
where: short stacking energy: -81.144
Base-Backbone interact. energy: 2.132
local terms energy: -154.671594
where:
bonds (distance) C4'-P energy: -47.647
bonds (distance) P-C4' energy: -49.693
flat angles C4'-P-C4' energy: -41.914
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: 4.442
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -260.985300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.985300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.735300 (E_RNA)
where:
Base-Base interactions energy: -104.330
where: short stacking energy: -80.517
Base-Backbone interact. energy: -0.315
local terms energy: -178.090301
where:
bonds (distance) C4'-P energy: -51.708
bonds (distance) P-C4' energy: -49.199
flat angles C4'-P-C4' energy: -47.522
flat angles P-C4'-P energy: -30.904
tors. eta vs tors. theta energy: 1.242
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -221.936612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.686612 (E_RNA)
where:
Base-Base interactions energy: -104.752
where: short stacking energy: -69.549
Base-Backbone interact. energy: 2.229
local terms energy: -141.163307
where:
bonds (distance) C4'-P energy: -40.940
bonds (distance) P-C4' energy: -52.909
flat angles C4'-P-C4' energy: -39.524
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: 11.141
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -710.343643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.343643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.093643 (E_RNA)
where:
Base-Base interactions energy: -462.924
where: short stacking energy: -215.378
Base-Backbone interact. energy: -0.393
local terms energy: -268.776773
where:
bonds (distance) C4'-P energy: -56.782
bonds (distance) P-C4' energy: -51.767
flat angles C4'-P-C4' energy: -57.645
flat angles P-C4'-P energy: -41.822
tors. eta vs tors. theta energy: -60.762
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -652.309568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.309568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.059568 (E_RNA)
where:
Base-Base interactions energy: -435.030
where: short stacking energy: -186.513
Base-Backbone interact. energy: -1.237
local terms energy: -237.792605
where:
bonds (distance) C4'-P energy: -57.776
bonds (distance) P-C4' energy: -57.394
flat angles C4'-P-C4' energy: -53.388
flat angles P-C4'-P energy: -28.155
tors. eta vs tors. theta energy: -41.080
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -616.698350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.698350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.448350 (E_RNA)
where:
Base-Base interactions energy: -399.962
where: short stacking energy: -187.179
Base-Backbone interact. energy: -0.421
local terms energy: -238.065305
where:
bonds (distance) C4'-P energy: -50.938
bonds (distance) P-C4' energy: -52.978
flat angles C4'-P-C4' energy: -62.646
flat angles P-C4'-P energy: -32.056
tors. eta vs tors. theta energy: -39.448
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -583.511229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.511229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.261229 (E_RNA)
where:
Base-Base interactions energy: -372.673
where: short stacking energy: -183.683
Base-Backbone interact. energy: -1.320
local terms energy: -231.268952
where:
bonds (distance) C4'-P energy: -52.718
bonds (distance) P-C4' energy: -47.460
flat angles C4'-P-C4' energy: -47.372
flat angles P-C4'-P energy: -34.936
tors. eta vs tors. theta energy: -48.783
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -527.753702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.753702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.503702 (E_RNA)
where:
Base-Base interactions energy: -354.596
where: short stacking energy: -158.298
Base-Backbone interact. energy: -0.479
local terms energy: -194.429258
where:
bonds (distance) C4'-P energy: -38.957
bonds (distance) P-C4' energy: -44.091
flat angles C4'-P-C4' energy: -54.326
flat angles P-C4'-P energy: -26.023
tors. eta vs tors. theta energy: -31.032
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -406.228497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.228497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.978497 (E_RNA)
where:
Base-Base interactions energy: -222.304
where: short stacking energy: -131.023
Base-Backbone interact. energy: -2.141
local terms energy: -203.533726
where:
bonds (distance) C4'-P energy: -44.216
bonds (distance) P-C4' energy: -58.476
flat angles C4'-P-C4' energy: -48.481
flat angles P-C4'-P energy: -26.500
tors. eta vs tors. theta energy: -25.862
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -330.925157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.925157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.675157 (E_RNA)
where:
Base-Base interactions energy: -162.336
where: short stacking energy: -118.683
Base-Backbone interact. energy: -1.051
local terms energy: -189.288016
where:
bonds (distance) C4'-P energy: -41.815
bonds (distance) P-C4' energy: -57.415
flat angles C4'-P-C4' energy: -48.254
flat angles P-C4'-P energy: -34.332
tors. eta vs tors. theta energy: -7.472
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -296.972545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.972545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.722545 (E_RNA)
where:
Base-Base interactions energy: -129.143
where: short stacking energy: -98.579
Base-Backbone interact. energy: 2.730
local terms energy: -192.309667
where:
bonds (distance) C4'-P energy: -53.274
bonds (distance) P-C4' energy: -41.833
flat angles C4'-P-C4' energy: -53.000
flat angles P-C4'-P energy: -35.581
tors. eta vs tors. theta energy: -8.622
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -248.480062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.480062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.230062 (E_RNA)
where:
Base-Base interactions energy: -91.871
where: short stacking energy: -83.389
Base-Backbone interact. energy: -1.384
local terms energy: -176.974431
where:
bonds (distance) C4'-P energy: -54.697
bonds (distance) P-C4' energy: -46.645
flat angles C4'-P-C4' energy: -41.711
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -11.375
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -215.480893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.480893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.230893 (E_RNA)
where:
Base-Base interactions energy: -101.688
where: short stacking energy: -77.026
Base-Backbone interact. energy: 4.756
local terms energy: -140.299006
where:
bonds (distance) C4'-P energy: -36.287
bonds (distance) P-C4' energy: -45.790
flat angles C4'-P-C4' energy: -39.258
flat angles P-C4'-P energy: -23.123
tors. eta vs tors. theta energy: 4.159
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -702.534667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.534667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.284667 (E_RNA)
where:
Base-Base interactions energy: -450.731
where: short stacking energy: -206.673
Base-Backbone interact. energy: -0.574
local terms energy: -272.980448
where:
bonds (distance) C4'-P energy: -56.738
bonds (distance) P-C4' energy: -63.873
flat angles C4'-P-C4' energy: -56.574
flat angles P-C4'-P energy: -49.377
tors. eta vs tors. theta energy: -46.418
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -636.053206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.053206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.803206 (E_RNA)
where:
Base-Base interactions energy: -430.965
where: short stacking energy: -184.555
Base-Backbone interact. energy: -1.892
local terms energy: -224.946929
where:
bonds (distance) C4'-P energy: -51.252
bonds (distance) P-C4' energy: -48.044
flat angles C4'-P-C4' energy: -48.295
flat angles P-C4'-P energy: -40.404
tors. eta vs tors. theta energy: -36.952
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -643.031806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.031806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.781806 (E_RNA)
where:
Base-Base interactions energy: -419.896
where: short stacking energy: -187.690
Base-Backbone interact. energy: 5.522
local terms energy: -250.408028
where:
bonds (distance) C4'-P energy: -53.324
bonds (distance) P-C4' energy: -62.657
flat angles C4'-P-C4' energy: -58.072
flat angles P-C4'-P energy: -28.657
tors. eta vs tors. theta energy: -47.699
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -584.412863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.412863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.162863 (E_RNA)
where:
Base-Base interactions energy: -376.864
where: short stacking energy: -196.741
Base-Backbone interact. energy: 0.717
local terms energy: -230.016058
where:
bonds (distance) C4'-P energy: -58.683
bonds (distance) P-C4' energy: -54.580
flat angles C4'-P-C4' energy: -52.041
flat angles P-C4'-P energy: -19.916
tors. eta vs tors. theta energy: -44.796
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -550.425100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.425100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.175100 (E_RNA)
where:
Base-Base interactions energy: -331.093
where: short stacking energy: -170.403
Base-Backbone interact. energy: -2.323
local terms energy: -238.759005
where:
bonds (distance) C4'-P energy: -58.494
bonds (distance) P-C4' energy: -52.460
flat angles C4'-P-C4' energy: -54.378
flat angles P-C4'-P energy: -37.601
tors. eta vs tors. theta energy: -35.826
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -416.909809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.909809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.659809 (E_RNA)
where:
Base-Base interactions energy: -222.984
where: short stacking energy: -129.114
Base-Backbone interact. energy: -0.574
local terms energy: -215.101779
where:
bonds (distance) C4'-P energy: -54.059
bonds (distance) P-C4' energy: -50.137
flat angles C4'-P-C4' energy: -49.707
flat angles P-C4'-P energy: -43.485
tors. eta vs tors. theta energy: -17.713
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -348.948842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.948842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.698842 (E_RNA)
where:
Base-Base interactions energy: -176.849
where: short stacking energy: -111.012
Base-Backbone interact. energy: -0.839
local terms energy: -193.011062
where:
bonds (distance) C4'-P energy: -51.641
bonds (distance) P-C4' energy: -57.135
flat angles C4'-P-C4' energy: -52.472
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -10.226
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -242.711344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.711344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.461344 (E_RNA)
where:
Base-Base interactions energy: -91.024
where: short stacking energy: -75.932
Base-Backbone interact. energy: 0.372
local terms energy: -173.810284
where:
bonds (distance) C4'-P energy: -51.167
bonds (distance) P-C4' energy: -54.769
flat angles C4'-P-C4' energy: -35.256
flat angles P-C4'-P energy: -35.423
tors. eta vs tors. theta energy: 2.804
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -248.804335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.804335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.554335 (E_RNA)
where:
Base-Base interactions energy: -97.432
where: short stacking energy: -78.704
Base-Backbone interact. energy: -0.900
local terms energy: -172.221925
where:
bonds (distance) C4'-P energy: -45.510
bonds (distance) P-C4' energy: -43.590
flat angles C4'-P-C4' energy: -39.135
flat angles P-C4'-P energy: -31.483
tors. eta vs tors. theta energy: -12.505
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -242.433289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.433289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.183289 (E_RNA)
where:
Base-Base interactions energy: -100.349
where: short stacking energy: -72.188
Base-Backbone interact. energy: -1.262
local terms energy: -162.572043
where:
bonds (distance) C4'-P energy: -44.521
bonds (distance) P-C4' energy: -54.203
flat angles C4'-P-C4' energy: -42.006
flat angles P-C4'-P energy: -27.919
tors. eta vs tors. theta energy: 6.078
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -716.868068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.868068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.618068 (E_RNA)
where:
Base-Base interactions energy: -471.471
where: short stacking energy: -225.411
Base-Backbone interact. energy: 0.113
local terms energy: -267.259564
where:
bonds (distance) C4'-P energy: -57.220
bonds (distance) P-C4' energy: -53.795
flat angles C4'-P-C4' energy: -61.932
flat angles P-C4'-P energy: -38.655
tors. eta vs tors. theta energy: -55.658
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -647.209410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.209410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.959410 (E_RNA)
where:
Base-Base interactions energy: -416.682
where: short stacking energy: -199.341
Base-Backbone interact. energy: -3.014
local terms energy: -249.263461
where:
bonds (distance) C4'-P energy: -52.309
bonds (distance) P-C4' energy: -57.811
flat angles C4'-P-C4' energy: -48.265
flat angles P-C4'-P energy: -43.258
tors. eta vs tors. theta energy: -47.620
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -611.319731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.319731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.069731 (E_RNA)
where:
Base-Base interactions energy: -402.906
where: short stacking energy: -170.007
Base-Backbone interact. energy: -0.876
local terms energy: -229.287988
where:
bonds (distance) C4'-P energy: -45.254
bonds (distance) P-C4' energy: -52.177
flat angles C4'-P-C4' energy: -56.024
flat angles P-C4'-P energy: -39.156
tors. eta vs tors. theta energy: -36.676
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -572.155328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.155328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.905328 (E_RNA)
where:
Base-Base interactions energy: -363.223
where: short stacking energy: -186.958
Base-Backbone interact. energy: -1.366
local terms energy: -229.315753
where:
bonds (distance) C4'-P energy: -47.015
bonds (distance) P-C4' energy: -53.385
flat angles C4'-P-C4' energy: -53.471
flat angles P-C4'-P energy: -32.644
tors. eta vs tors. theta energy: -42.801
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -567.768701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.768701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.518701 (E_RNA)
where:
Base-Base interactions energy: -368.152
where: short stacking energy: -164.201
Base-Backbone interact. energy: -1.396
local terms energy: -219.970230
where:
bonds (distance) C4'-P energy: -55.931
bonds (distance) P-C4' energy: -52.892
flat angles C4'-P-C4' energy: -48.181
flat angles P-C4'-P energy: -33.986
tors. eta vs tors. theta energy: -28.980
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -452.311290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.311290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.061290 (E_RNA)
where:
Base-Base interactions energy: -258.707
where: short stacking energy: -144.372
Base-Backbone interact. energy: 0.909
local terms energy: -216.263173
where:
bonds (distance) C4'-P energy: -50.837
bonds (distance) P-C4' energy: -60.160
flat angles C4'-P-C4' energy: -52.926
flat angles P-C4'-P energy: -26.953
tors. eta vs tors. theta energy: -25.388
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -339.367084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.367084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.117084 (E_RNA)
where:
Base-Base interactions energy: -180.538
where: short stacking energy: -111.778
Base-Backbone interact. energy: -0.552
local terms energy: -180.026680
where:
bonds (distance) C4'-P energy: -49.878
bonds (distance) P-C4' energy: -56.769
flat angles C4'-P-C4' energy: -41.378
flat angles P-C4'-P energy: -17.206
tors. eta vs tors. theta energy: -14.796
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -274.723246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.723246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.473246 (E_RNA)
where:
Base-Base interactions energy: -121.934
where: short stacking energy: -106.868
Base-Backbone interact. energy: 1.742
local terms energy: -176.280316
where:
bonds (distance) C4'-P energy: -43.106
bonds (distance) P-C4' energy: -58.330
flat angles C4'-P-C4' energy: -40.051
flat angles P-C4'-P energy: -26.275
tors. eta vs tors. theta energy: -8.518
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -220.101785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.101785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.851785 (E_RNA)
where:
Base-Base interactions energy: -87.729
where: short stacking energy: -73.560
Base-Backbone interact. energy: -0.822
local terms energy: -153.301256
where:
bonds (distance) C4'-P energy: -43.214
bonds (distance) P-C4' energy: -49.115
flat angles C4'-P-C4' energy: -36.606
flat angles P-C4'-P energy: -30.236
tors. eta vs tors. theta energy: 5.870
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -244.350016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.350016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.100016 (E_RNA)
where:
Base-Base interactions energy: -112.565
where: short stacking energy: -80.420
Base-Backbone interact. energy: 4.153
local terms energy: -157.688151
where:
bonds (distance) C4'-P energy: -43.014
bonds (distance) P-C4' energy: -47.122
flat angles C4'-P-C4' energy: -37.982
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -6.848
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -720.141848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.141848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.891848 (E_RNA)
where:
Base-Base interactions energy: -476.405
where: short stacking energy: -211.717
Base-Backbone interact. energy: 2.114
local terms energy: -267.600028
where:
bonds (distance) C4'-P energy: -59.770
bonds (distance) P-C4' energy: -62.354
flat angles C4'-P-C4' energy: -54.239
flat angles P-C4'-P energy: -39.504
tors. eta vs tors. theta energy: -51.734
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -665.183637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.183637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.933637 (E_RNA)
where:
Base-Base interactions energy: -427.360
where: short stacking energy: -206.887
Base-Backbone interact. energy: 0.347
local terms energy: -259.920685
where:
bonds (distance) C4'-P energy: -52.265
bonds (distance) P-C4' energy: -57.165
flat angles C4'-P-C4' energy: -57.662
flat angles P-C4'-P energy: -38.621
tors. eta vs tors. theta energy: -54.208
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -642.030199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.030199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.780199 (E_RNA)
where:
Base-Base interactions energy: -418.022
where: short stacking energy: -208.917
Base-Backbone interact. energy: 1.804
local terms energy: -247.562746
where:
bonds (distance) C4'-P energy: -53.603
bonds (distance) P-C4' energy: -51.450
flat angles C4'-P-C4' energy: -56.028
flat angles P-C4'-P energy: -36.499
tors. eta vs tors. theta energy: -49.983
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -587.729524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.729524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.479524 (E_RNA)
where:
Base-Base interactions energy: -384.131
where: short stacking energy: -182.165
Base-Backbone interact. energy: -1.524
local terms energy: -223.824379
where:
bonds (distance) C4'-P energy: -50.014
bonds (distance) P-C4' energy: -44.882
flat angles C4'-P-C4' energy: -57.980
flat angles P-C4'-P energy: -29.415
tors. eta vs tors. theta energy: -41.533
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -583.220238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.220238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.970238 (E_RNA)
where:
Base-Base interactions energy: -375.330
where: short stacking energy: -171.450
Base-Backbone interact. energy: -1.251
local terms energy: -228.388953
where:
bonds (distance) C4'-P energy: -47.021
bonds (distance) P-C4' energy: -45.547
flat angles C4'-P-C4' energy: -50.940
flat angles P-C4'-P energy: -47.006
tors. eta vs tors. theta energy: -37.875
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -487.472881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.472881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.222881 (E_RNA)
where:
Base-Base interactions energy: -287.422
where: short stacking energy: -159.432
Base-Backbone interact. energy: -1.312
local terms energy: -220.488351
where:
bonds (distance) C4'-P energy: -43.058
bonds (distance) P-C4' energy: -46.103
flat angles C4'-P-C4' energy: -51.530
flat angles P-C4'-P energy: -41.817
tors. eta vs tors. theta energy: -37.980
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -352.342572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.342572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.092572 (E_RNA)
where:
Base-Base interactions energy: -195.839
where: short stacking energy: -118.042
Base-Backbone interact. energy: -0.082
local terms energy: -178.171698
where:
bonds (distance) C4'-P energy: -49.769
bonds (distance) P-C4' energy: -52.981
flat angles C4'-P-C4' energy: -40.069
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -11.243
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -285.444535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.444535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.194535 (E_RNA)
where:
Base-Base interactions energy: -139.197
where: short stacking energy: -82.854
Base-Backbone interact. energy: -1.238
local terms energy: -166.759880
where:
bonds (distance) C4'-P energy: -44.281
bonds (distance) P-C4' energy: -51.317
flat angles C4'-P-C4' energy: -38.422
flat angles P-C4'-P energy: -31.770
tors. eta vs tors. theta energy: -0.969
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -218.709353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.709353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.459353 (E_RNA)
where:
Base-Base interactions energy: -94.364
where: short stacking energy: -85.618
Base-Backbone interact. energy: 2.422
local terms energy: -148.517482
where:
bonds (distance) C4'-P energy: -39.634
bonds (distance) P-C4' energy: -42.635
flat angles C4'-P-C4' energy: -43.223
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: 2.217
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -232.356563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.356563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.106563 (E_RNA)
where:
Base-Base interactions energy: -90.514
where: short stacking energy: -84.344
Base-Backbone interact. energy: 1.848
local terms energy: -165.441293
where:
bonds (distance) C4'-P energy: -47.783
bonds (distance) P-C4' energy: -46.249
flat angles C4'-P-C4' energy: -45.077
flat angles P-C4'-P energy: -27.119
tors. eta vs tors. theta energy: 0.787
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -753.542048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.542048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.292048 (E_RNA)
where:
Base-Base interactions energy: -516.938
where: short stacking energy: -219.196
Base-Backbone interact. energy: -4.823
local terms energy: -253.531806
where:
bonds (distance) C4'-P energy: -58.245
bonds (distance) P-C4' energy: -52.213
flat angles C4'-P-C4' energy: -57.852
flat angles P-C4'-P energy: -35.572
tors. eta vs tors. theta energy: -49.649
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -692.739331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.739331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.489331 (E_RNA)
where:
Base-Base interactions energy: -456.989
where: short stacking energy: -225.625
Base-Backbone interact. energy: 1.753
local terms energy: -259.252861
where:
bonds (distance) C4'-P energy: -52.756
bonds (distance) P-C4' energy: -56.462
flat angles C4'-P-C4' energy: -57.215
flat angles P-C4'-P energy: -39.789
tors. eta vs tors. theta energy: -53.031
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -634.763898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.763898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.513898 (E_RNA)
where:
Base-Base interactions energy: -410.824
where: short stacking energy: -206.124
Base-Backbone interact. energy: -1.400
local terms energy: -244.288962
where:
bonds (distance) C4'-P energy: -53.126
bonds (distance) P-C4' energy: -51.029
flat angles C4'-P-C4' energy: -57.290
flat angles P-C4'-P energy: -40.182
tors. eta vs tors. theta energy: -42.662
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -581.335674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.335674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.085674 (E_RNA)
where:
Base-Base interactions energy: -381.123
where: short stacking energy: -169.603
Base-Backbone interact. energy: -0.760
local terms energy: -221.202234
where:
bonds (distance) C4'-P energy: -50.180
bonds (distance) P-C4' energy: -48.139
flat angles C4'-P-C4' energy: -53.361
flat angles P-C4'-P energy: -41.933
tors. eta vs tors. theta energy: -27.588
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -614.182221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.182221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.932221 (E_RNA)
where:
Base-Base interactions energy: -396.296
where: short stacking energy: -194.559
Base-Backbone interact. energy: -1.005
local terms energy: -238.631420
where:
bonds (distance) C4'-P energy: -55.775
bonds (distance) P-C4' energy: -44.319
flat angles C4'-P-C4' energy: -44.230
flat angles P-C4'-P energy: -46.917
tors. eta vs tors. theta energy: -47.391
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -492.960145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.960145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.710145 (E_RNA)
where:
Base-Base interactions energy: -303.367
where: short stacking energy: -169.368
Base-Backbone interact. energy: -2.011
local terms energy: -209.332159
where:
bonds (distance) C4'-P energy: -54.012
bonds (distance) P-C4' energy: -44.678
flat angles C4'-P-C4' energy: -44.932
flat angles P-C4'-P energy: -31.606
tors. eta vs tors. theta energy: -34.105
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -451.844208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.844208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.594208 (E_RNA)
where:
Base-Base interactions energy: -267.010
where: short stacking energy: -143.197
Base-Backbone interact. energy: -1.131
local terms energy: -205.453306
where:
bonds (distance) C4'-P energy: -52.651
bonds (distance) P-C4' energy: -47.934
flat angles C4'-P-C4' energy: -49.818
flat angles P-C4'-P energy: -29.009
tors. eta vs tors. theta energy: -26.042
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -299.987898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.987898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.737898 (E_RNA)
where:
Base-Base interactions energy: -145.412
where: short stacking energy: -87.516
Base-Backbone interact. energy: -1.143
local terms energy: -175.182908
where:
bonds (distance) C4'-P energy: -50.999
bonds (distance) P-C4' energy: -51.472
flat angles C4'-P-C4' energy: -37.463
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -14.941
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -290.204383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.204383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.954383 (E_RNA)
where:
Base-Base interactions energy: -148.322
where: short stacking energy: -109.799
Base-Backbone interact. energy: -0.460
local terms energy: -163.172904
where:
bonds (distance) C4'-P energy: -50.307
bonds (distance) P-C4' energy: -42.368
flat angles C4'-P-C4' energy: -34.127
flat angles P-C4'-P energy: -27.647
tors. eta vs tors. theta energy: -8.725
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -241.188722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.188722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.938722 (E_RNA)
where:
Base-Base interactions energy: -112.580
where: short stacking energy: -77.402
Base-Backbone interact. energy: 0.564
local terms energy: -150.922269
where:
bonds (distance) C4'-P energy: -44.712
bonds (distance) P-C4' energy: -38.337
flat angles C4'-P-C4' energy: -40.689
flat angles P-C4'-P energy: -27.692
tors. eta vs tors. theta energy: 0.509
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -758.709526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.709526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.459526 (E_RNA)
where:
Base-Base interactions energy: -520.708
where: short stacking energy: -221.335
Base-Backbone interact. energy: -0.715
local terms energy: -259.036608
where:
bonds (distance) C4'-P energy: -53.031
bonds (distance) P-C4' energy: -56.954
flat angles C4'-P-C4' energy: -57.090
flat angles P-C4'-P energy: -34.020
tors. eta vs tors. theta energy: -57.941
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -714.826696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.826696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.576696 (E_RNA)
where:
Base-Base interactions energy: -476.590
where: short stacking energy: -212.730
Base-Backbone interact. energy: -0.008
local terms energy: -259.978711
where:
bonds (distance) C4'-P energy: -51.724
bonds (distance) P-C4' energy: -51.178
flat angles C4'-P-C4' energy: -63.225
flat angles P-C4'-P energy: -47.177
tors. eta vs tors. theta energy: -46.674
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -632.756439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.756439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.506439 (E_RNA)
where:
Base-Base interactions energy: -403.354
where: short stacking energy: -216.036
Base-Backbone interact. energy: -1.060
local terms energy: -250.093403
where:
bonds (distance) C4'-P energy: -50.431
bonds (distance) P-C4' energy: -55.642
flat angles C4'-P-C4' energy: -55.998
flat angles P-C4'-P energy: -27.722
tors. eta vs tors. theta energy: -60.301
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -572.644167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.644167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.394167 (E_RNA)
where:
Base-Base interactions energy: -370.789
where: short stacking energy: -196.322
Base-Backbone interact. energy: -1.295
local terms energy: -222.310282
where:
bonds (distance) C4'-P energy: -46.576
bonds (distance) P-C4' energy: -44.675
flat angles C4'-P-C4' energy: -56.394
flat angles P-C4'-P energy: -38.321
tors. eta vs tors. theta energy: -36.344
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -592.624694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.624694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.374694 (E_RNA)
where:
Base-Base interactions energy: -414.608
where: short stacking energy: -201.736
Base-Backbone interact. energy: -3.073
local terms energy: -196.693679
where:
bonds (distance) C4'-P energy: -37.788
bonds (distance) P-C4' energy: -38.960
flat angles C4'-P-C4' energy: -44.521
flat angles P-C4'-P energy: -31.650
tors. eta vs tors. theta energy: -43.775
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -483.196068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.196068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.946068 (E_RNA)
where:
Base-Base interactions energy: -308.007
where: short stacking energy: -163.949
Base-Backbone interact. energy: 0.108
local terms energy: -197.047151
where:
bonds (distance) C4'-P energy: -49.800
bonds (distance) P-C4' energy: -33.622
flat angles C4'-P-C4' energy: -48.536
flat angles P-C4'-P energy: -36.064
tors. eta vs tors. theta energy: -29.025
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -467.075083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.075083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.825083 (E_RNA)
where:
Base-Base interactions energy: -306.658
where: short stacking energy: -141.417
Base-Backbone interact. energy: -0.687
local terms energy: -181.480257
where:
bonds (distance) C4'-P energy: -36.746
bonds (distance) P-C4' energy: -49.079
flat angles C4'-P-C4' energy: -50.383
flat angles P-C4'-P energy: -20.887
tors. eta vs tors. theta energy: -24.385
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -361.608134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.608134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.358134 (E_RNA)
where:
Base-Base interactions energy: -206.523
where: short stacking energy: -121.858
Base-Backbone interact. energy: -1.009
local terms energy: -175.826495
where:
bonds (distance) C4'-P energy: -46.494
bonds (distance) P-C4' energy: -41.096
flat angles C4'-P-C4' energy: -48.854
flat angles P-C4'-P energy: -24.150
tors. eta vs tors. theta energy: -15.232
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -279.063326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.063326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.813326 (E_RNA)
where:
Base-Base interactions energy: -140.667
where: short stacking energy: -94.603
Base-Backbone interact. energy: -1.716
local terms energy: -158.430073
where:
bonds (distance) C4'-P energy: -40.440
bonds (distance) P-C4' energy: -52.051
flat angles C4'-P-C4' energy: -43.635
flat angles P-C4'-P energy: -26.465
tors. eta vs tors. theta energy: 4.161
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -227.643283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.643283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.393283 (E_RNA)
where:
Base-Base interactions energy: -111.601
where: short stacking energy: -70.575
Base-Backbone interact. energy: 6.602
local terms energy: -144.394364
where:
bonds (distance) C4'-P energy: -50.616
bonds (distance) P-C4' energy: -49.497
flat angles C4'-P-C4' energy: -33.745
flat angles P-C4'-P energy: -24.563
tors. eta vs tors. theta energy: 14.026
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -759.154973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.154973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.904973 (E_RNA)
where:
Base-Base interactions energy: -516.936
where: short stacking energy: -220.815
Base-Backbone interact. energy: -0.683
local terms energy: -263.286386
where:
bonds (distance) C4'-P energy: -49.149
bonds (distance) P-C4' energy: -59.821
flat angles C4'-P-C4' energy: -64.131
flat angles P-C4'-P energy: -35.343
tors. eta vs tors. theta energy: -54.842
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -697.199546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.199546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.949546 (E_RNA)
where:
Base-Base interactions energy: -447.883
where: short stacking energy: -242.812
Base-Backbone interact. energy: 3.100
local terms energy: -274.167209
where:
bonds (distance) C4'-P energy: -59.886
bonds (distance) P-C4' energy: -59.424
flat angles C4'-P-C4' energy: -61.497
flat angles P-C4'-P energy: -42.737
tors. eta vs tors. theta energy: -50.623
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -643.230072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.230072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.980072 (E_RNA)
where:
Base-Base interactions energy: -408.264
where: short stacking energy: -222.658
Base-Backbone interact. energy: -0.507
local terms energy: -256.209280
where:
bonds (distance) C4'-P energy: -48.408
bonds (distance) P-C4' energy: -54.141
flat angles C4'-P-C4' energy: -65.388
flat angles P-C4'-P energy: -34.163
tors. eta vs tors. theta energy: -54.110
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -640.707531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.707531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.457531 (E_RNA)
where:
Base-Base interactions energy: -443.223
where: short stacking energy: -196.701
Base-Backbone interact. energy: -1.571
local terms energy: -217.662793
where:
bonds (distance) C4'-P energy: -50.048
bonds (distance) P-C4' energy: -55.080
flat angles C4'-P-C4' energy: -52.446
flat angles P-C4'-P energy: -29.864
tors. eta vs tors. theta energy: -30.225
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -598.801897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.801897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.551897 (E_RNA)
where:
Base-Base interactions energy: -389.487
where: short stacking energy: -178.652
Base-Backbone interact. energy: -1.448
local terms energy: -229.616277
where:
bonds (distance) C4'-P energy: -44.442
bonds (distance) P-C4' energy: -50.144
flat angles C4'-P-C4' energy: -53.108
flat angles P-C4'-P energy: -38.587
tors. eta vs tors. theta energy: -43.334
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -481.900046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.900046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.650046 (E_RNA)
where:
Base-Base interactions energy: -303.967
where: short stacking energy: -167.549
Base-Backbone interact. energy: -1.212
local terms energy: -198.471083
where:
bonds (distance) C4'-P energy: -30.429
bonds (distance) P-C4' energy: -53.401
flat angles C4'-P-C4' energy: -54.670
flat angles P-C4'-P energy: -33.247
tors. eta vs tors. theta energy: -26.725
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -463.222837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.222837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.972837 (E_RNA)
where:
Base-Base interactions energy: -285.130
where: short stacking energy: -130.615
Base-Backbone interact. energy: -0.891
local terms energy: -198.951559
where:
bonds (distance) C4'-P energy: -44.380
bonds (distance) P-C4' energy: -54.747
flat angles C4'-P-C4' energy: -46.521
flat angles P-C4'-P energy: -32.906
tors. eta vs tors. theta energy: -20.397
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -317.745338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.745338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.495338 (E_RNA)
where:
Base-Base interactions energy: -167.604
where: short stacking energy: -90.833
Base-Backbone interact. energy: -1.254
local terms energy: -170.637024
where:
bonds (distance) C4'-P energy: -46.970
bonds (distance) P-C4' energy: -59.079
flat angles C4'-P-C4' energy: -40.783
flat angles P-C4'-P energy: -20.823
tors. eta vs tors. theta energy: -2.983
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -252.046416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.046416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.796416 (E_RNA)
where:
Base-Base interactions energy: -107.215
where: short stacking energy: -68.532
Base-Backbone interact. energy: -1.267
local terms energy: -165.314422
where:
bonds (distance) C4'-P energy: -46.586
bonds (distance) P-C4' energy: -48.401
flat angles C4'-P-C4' energy: -46.098
flat angles P-C4'-P energy: -17.369
tors. eta vs tors. theta energy: -6.860
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -226.885740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.885740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.635740 (E_RNA)
where:
Base-Base interactions energy: -108.264
where: short stacking energy: -77.642
Base-Backbone interact. energy: -1.209
local terms energy: -139.162905
where:
bonds (distance) C4'-P energy: -44.655
bonds (distance) P-C4' energy: -45.275
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -25.480
tors. eta vs tors. theta energy: 7.544
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -762.718577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.718577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.468577 (E_RNA)
where:
Base-Base interactions energy: -526.357
where: short stacking energy: -214.743
Base-Backbone interact. energy: -1.712
local terms energy: -256.400127
where:
bonds (distance) C4'-P energy: -59.237
bonds (distance) P-C4' energy: -51.338
flat angles C4'-P-C4' energy: -57.545
flat angles P-C4'-P energy: -33.602
tors. eta vs tors. theta energy: -54.678
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -716.769282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.769282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.519282 (E_RNA)
where:
Base-Base interactions energy: -472.152
where: short stacking energy: -238.462
Base-Backbone interact. energy: -0.472
local terms energy: -265.894956
where:
bonds (distance) C4'-P energy: -49.607
bonds (distance) P-C4' energy: -46.642
flat angles C4'-P-C4' energy: -62.050
flat angles P-C4'-P energy: -44.880
tors. eta vs tors. theta energy: -62.716
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -632.758673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.758673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.508673 (E_RNA)
where:
Base-Base interactions energy: -392.481
where: short stacking energy: -203.176
Base-Backbone interact. energy: -0.352
local terms energy: -261.675602
where:
bonds (distance) C4'-P energy: -54.623
bonds (distance) P-C4' energy: -57.325
flat angles C4'-P-C4' energy: -52.969
flat angles P-C4'-P energy: -41.945
tors. eta vs tors. theta energy: -54.814
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -688.480455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.480455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.230455 (E_RNA)
where:
Base-Base interactions energy: -486.584
where: short stacking energy: -200.788
Base-Backbone interact. energy: -2.275
local terms energy: -221.372134
where:
bonds (distance) C4'-P energy: -56.434
bonds (distance) P-C4' energy: -47.111
flat angles C4'-P-C4' energy: -50.024
flat angles P-C4'-P energy: -25.041
tors. eta vs tors. theta energy: -42.762
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -620.257821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.257821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.007821 (E_RNA)
where:
Base-Base interactions energy: -406.848
where: short stacking energy: -181.197
Base-Backbone interact. energy: -1.624
local terms energy: -233.535986
where:
bonds (distance) C4'-P energy: -48.800
bonds (distance) P-C4' energy: -55.348
flat angles C4'-P-C4' energy: -52.378
flat angles P-C4'-P energy: -35.527
tors. eta vs tors. theta energy: -41.483
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -514.921268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.921268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.671268 (E_RNA)
where:
Base-Base interactions energy: -330.771
where: short stacking energy: -178.357
Base-Backbone interact. energy: -1.913
local terms energy: -203.986738
where:
bonds (distance) C4'-P energy: -43.715
bonds (distance) P-C4' energy: -42.760
flat angles C4'-P-C4' energy: -55.651
flat angles P-C4'-P energy: -25.957
tors. eta vs tors. theta energy: -35.904
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -468.893083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.893083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.643083 (E_RNA)
where:
Base-Base interactions energy: -293.847
where: short stacking energy: -164.631
Base-Backbone interact. energy: 0.078
local terms energy: -196.874013
where:
bonds (distance) C4'-P energy: -50.474
bonds (distance) P-C4' energy: -50.714
flat angles C4'-P-C4' energy: -38.796
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -36.102
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -277.713414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.713414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.463414 (E_RNA)
where:
Base-Base interactions energy: -108.131
where: short stacking energy: -75.773
Base-Backbone interact. energy: -0.715
local terms energy: -190.616779
where:
bonds (distance) C4'-P energy: -56.876
bonds (distance) P-C4' energy: -54.835
flat angles C4'-P-C4' energy: -36.206
flat angles P-C4'-P energy: -26.839
tors. eta vs tors. theta energy: -15.861
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -302.758749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.758749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.508749 (E_RNA)
where:
Base-Base interactions energy: -155.465
where: short stacking energy: -88.128
Base-Backbone interact. energy: -0.448
local terms energy: -168.595771
where:
bonds (distance) C4'-P energy: -46.617
bonds (distance) P-C4' energy: -55.239
flat angles C4'-P-C4' energy: -45.267
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: 2.584
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -224.724686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.724686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.474686 (E_RNA)
where:
Base-Base interactions energy: -89.784
where: short stacking energy: -75.198
Base-Backbone interact. energy: 2.870
local terms energy: -159.560840
where:
bonds (distance) C4'-P energy: -51.042
bonds (distance) P-C4' energy: -47.705
flat angles C4'-P-C4' energy: -41.288
flat angles P-C4'-P energy: -28.488
tors. eta vs tors. theta energy: 8.962
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -762.552310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.552310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.302310 (E_RNA)
where:
Base-Base interactions energy: -521.134
where: short stacking energy: -205.465
Base-Backbone interact. energy: -1.842
local terms energy: -261.326882
where:
bonds (distance) C4'-P energy: -54.524
bonds (distance) P-C4' energy: -60.438
flat angles C4'-P-C4' energy: -57.626
flat angles P-C4'-P energy: -37.013
tors. eta vs tors. theta energy: -51.726
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -678.962050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.962050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.712050 (E_RNA)
where:
Base-Base interactions energy: -462.728
where: short stacking energy: -212.008
Base-Backbone interact. energy: -0.618
local terms energy: -237.366453
where:
bonds (distance) C4'-P energy: -49.068
bonds (distance) P-C4' energy: -49.223
flat angles C4'-P-C4' energy: -51.830
flat angles P-C4'-P energy: -32.859
tors. eta vs tors. theta energy: -54.388
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -653.272830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.272830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.022830 (E_RNA)
where:
Base-Base interactions energy: -440.936
where: short stacking energy: -225.991
Base-Backbone interact. energy: 3.324
local terms energy: -237.411447
where:
bonds (distance) C4'-P energy: -46.351
bonds (distance) P-C4' energy: -45.544
flat angles C4'-P-C4' energy: -52.012
flat angles P-C4'-P energy: -33.388
tors. eta vs tors. theta energy: -60.116
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -699.368499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.368499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.118499 (E_RNA)
where:
Base-Base interactions energy: -485.568
where: short stacking energy: -214.735
Base-Backbone interact. energy: -0.781
local terms energy: -234.769929
where:
bonds (distance) C4'-P energy: -44.484
bonds (distance) P-C4' energy: -42.050
flat angles C4'-P-C4' energy: -60.738
flat angles P-C4'-P energy: -43.907
tors. eta vs tors. theta energy: -43.590
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -608.475367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.475367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.225367 (E_RNA)
where:
Base-Base interactions energy: -414.261
where: short stacking energy: -172.732
Base-Backbone interact. energy: -2.415
local terms energy: -213.549923
where:
bonds (distance) C4'-P energy: -45.600
bonds (distance) P-C4' energy: -52.932
flat angles C4'-P-C4' energy: -50.237
flat angles P-C4'-P energy: -23.534
tors. eta vs tors. theta energy: -41.247
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -512.400012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.400012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.150012 (E_RNA)
where:
Base-Base interactions energy: -321.402
where: short stacking energy: -159.989
Base-Backbone interact. energy: -0.719
local terms energy: -212.029040
where:
bonds (distance) C4'-P energy: -49.261
bonds (distance) P-C4' energy: -53.539
flat angles C4'-P-C4' energy: -46.609
flat angles P-C4'-P energy: -33.586
tors. eta vs tors. theta energy: -29.034
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -493.132119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.132119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.882119 (E_RNA)
where:
Base-Base interactions energy: -320.231
where: short stacking energy: -158.126
Base-Backbone interact. energy: 2.903
local terms energy: -197.553543
where:
bonds (distance) C4'-P energy: -45.974
bonds (distance) P-C4' energy: -51.028
flat angles C4'-P-C4' energy: -44.595
flat angles P-C4'-P energy: -31.511
tors. eta vs tors. theta energy: -24.446
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -320.246302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.246302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.996302 (E_RNA)
where:
Base-Base interactions energy: -176.700
where: short stacking energy: -116.703
Base-Backbone interact. energy: -0.799
local terms energy: -164.496754
where:
bonds (distance) C4'-P energy: -35.874
bonds (distance) P-C4' energy: -41.509
flat angles C4'-P-C4' energy: -48.442
flat angles P-C4'-P energy: -31.665
tors. eta vs tors. theta energy: -7.007
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -243.986174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.986174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.736174 (E_RNA)
where:
Base-Base interactions energy: -140.154
where: short stacking energy: -79.771
Base-Backbone interact. energy: -0.413
local terms energy: -125.169176
where:
bonds (distance) C4'-P energy: -42.208
bonds (distance) P-C4' energy: -45.352
flat angles C4'-P-C4' energy: -24.156
flat angles P-C4'-P energy: -15.655
tors. eta vs tors. theta energy: 2.202
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -231.630884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.630884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.380884 (E_RNA)
where:
Base-Base interactions energy: -97.146
where: short stacking energy: -90.758
Base-Backbone interact. energy: -0.568
local terms energy: -155.666900
where:
bonds (distance) C4'-P energy: -49.873
bonds (distance) P-C4' energy: -50.493
flat angles C4'-P-C4' energy: -44.391
flat angles P-C4'-P energy: -14.700
tors. eta vs tors. theta energy: 3.790
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -757.837140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.837140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.587140 (E_RNA)
where:
Base-Base interactions energy: -513.084
where: short stacking energy: -218.727
Base-Backbone interact. energy: 1.704
local terms energy: -268.207271
where:
bonds (distance) C4'-P energy: -60.415
bonds (distance) P-C4' energy: -54.127
flat angles C4'-P-C4' energy: -58.001
flat angles P-C4'-P energy: -39.427
tors. eta vs tors. theta energy: -56.236
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -713.830911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.830911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.580911 (E_RNA)
where:
Base-Base interactions energy: -481.647
where: short stacking energy: -207.875
Base-Backbone interact. energy: 0.135
local terms energy: -254.068277
where:
bonds (distance) C4'-P energy: -52.844
bonds (distance) P-C4' energy: -57.435
flat angles C4'-P-C4' energy: -56.265
flat angles P-C4'-P energy: -39.650
tors. eta vs tors. theta energy: -47.875
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -663.204947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.204947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.954947 (E_RNA)
where:
Base-Base interactions energy: -421.873
where: short stacking energy: -214.210
Base-Backbone interact. energy: -0.731
local terms energy: -262.350912
where:
bonds (distance) C4'-P energy: -53.713
bonds (distance) P-C4' energy: -56.381
flat angles C4'-P-C4' energy: -59.602
flat angles P-C4'-P energy: -37.818
tors. eta vs tors. theta energy: -54.837
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -739.341956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.341956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.091956 (E_RNA)
where:
Base-Base interactions energy: -519.651
where: short stacking energy: -214.179
Base-Backbone interact. energy: -2.443
local terms energy: -238.997900
where:
bonds (distance) C4'-P energy: -51.486
bonds (distance) P-C4' energy: -53.514
flat angles C4'-P-C4' energy: -52.320
flat angles P-C4'-P energy: -36.357
tors. eta vs tors. theta energy: -45.320
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -611.044692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.044692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.794692 (E_RNA)
where:
Base-Base interactions energy: -422.019
where: short stacking energy: -178.870
Base-Backbone interact. energy: -3.077
local terms energy: -207.698977
where:
bonds (distance) C4'-P energy: -41.516
bonds (distance) P-C4' energy: -52.611
flat angles C4'-P-C4' energy: -47.328
flat angles P-C4'-P energy: -32.734
tors. eta vs tors. theta energy: -33.510
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -513.911368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.911368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.661368 (E_RNA)
where:
Base-Base interactions energy: -302.381
where: short stacking energy: -168.164
Base-Backbone interact. energy: -0.426
local terms energy: -232.854597
where:
bonds (distance) C4'-P energy: -59.638
bonds (distance) P-C4' energy: -54.038
flat angles C4'-P-C4' energy: -53.412
flat angles P-C4'-P energy: -35.488
tors. eta vs tors. theta energy: -30.278
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -518.328115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.328115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.078115 (E_RNA)
where:
Base-Base interactions energy: -318.042
where: short stacking energy: -161.543
Base-Backbone interact. energy: -2.892
local terms energy: -219.144285
where:
bonds (distance) C4'-P energy: -47.263
bonds (distance) P-C4' energy: -56.931
flat angles C4'-P-C4' energy: -53.438
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -37.859
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -324.641494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.641494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.391494 (E_RNA)
where:
Base-Base interactions energy: -185.853
where: short stacking energy: -91.015
Base-Backbone interact. energy: -0.444
local terms energy: -160.094634
where:
bonds (distance) C4'-P energy: -55.098
bonds (distance) P-C4' energy: -44.696
flat angles C4'-P-C4' energy: -36.645
flat angles P-C4'-P energy: -18.638
tors. eta vs tors. theta energy: -5.017
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -242.699417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.699417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.449417 (E_RNA)
where:
Base-Base interactions energy: -122.812
where: short stacking energy: -107.350
Base-Backbone interact. energy: -0.550
local terms energy: -141.087338
where:
bonds (distance) C4'-P energy: -41.381
bonds (distance) P-C4' energy: -40.171
flat angles C4'-P-C4' energy: -43.888
flat angles P-C4'-P energy: -22.787
tors. eta vs tors. theta energy: 7.141
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -202.619629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.619629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.369629 (E_RNA)
where:
Base-Base interactions energy: -78.443
where: short stacking energy: -77.612
Base-Backbone interact. energy: 0.117
local terms energy: -146.043560
where:
bonds (distance) C4'-P energy: -45.041
bonds (distance) P-C4' energy: -51.865
flat angles C4'-P-C4' energy: -25.537
flat angles P-C4'-P energy: -24.819
tors. eta vs tors. theta energy: 1.217
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -770.100799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.100799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.850799 (E_RNA)
where:
Base-Base interactions energy: -533.816
where: short stacking energy: -210.787
Base-Backbone interact. energy: -1.180
local terms energy: -256.855183
where:
bonds (distance) C4'-P energy: -51.569
bonds (distance) P-C4' energy: -58.419
flat angles C4'-P-C4' energy: -59.443
flat angles P-C4'-P energy: -34.978
tors. eta vs tors. theta energy: -52.446
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -728.048752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.048752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.798752 (E_RNA)
where:
Base-Base interactions energy: -492.118
where: short stacking energy: -238.416
Base-Backbone interact. energy: -1.260
local terms energy: -256.419910
where:
bonds (distance) C4'-P energy: -52.741
bonds (distance) P-C4' energy: -55.742
flat angles C4'-P-C4' energy: -46.165
flat angles P-C4'-P energy: -42.713
tors. eta vs tors. theta energy: -59.059
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -639.670171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.670171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.420171 (E_RNA)
where:
Base-Base interactions energy: -413.945
where: short stacking energy: -218.066
Base-Backbone interact. energy: -1.854
local terms energy: -245.621983
where:
bonds (distance) C4'-P energy: -48.487
bonds (distance) P-C4' energy: -59.834
flat angles C4'-P-C4' energy: -55.372
flat angles P-C4'-P energy: -34.248
tors. eta vs tors. theta energy: -47.681
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -747.532082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.532082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.282082 (E_RNA)
where:
Base-Base interactions energy: -515.795
where: short stacking energy: -218.819
Base-Backbone interact. energy: 0.145
local terms energy: -253.632006
where:
bonds (distance) C4'-P energy: -41.143
bonds (distance) P-C4' energy: -52.773
flat angles C4'-P-C4' energy: -59.574
flat angles P-C4'-P energy: -36.287
tors. eta vs tors. theta energy: -63.855
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -620.341193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.341193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.091193 (E_RNA)
where:
Base-Base interactions energy: -416.897
where: short stacking energy: -167.156
Base-Backbone interact. energy: -4.898
local terms energy: -220.296969
where:
bonds (distance) C4'-P energy: -52.408
bonds (distance) P-C4' energy: -42.168
flat angles C4'-P-C4' energy: -58.799
flat angles P-C4'-P energy: -33.581
tors. eta vs tors. theta energy: -33.341
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -545.073349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.073349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.823349 (E_RNA)
where:
Base-Base interactions energy: -343.876
where: short stacking energy: -175.580
Base-Backbone interact. energy: -0.500
local terms energy: -222.447120
where:
bonds (distance) C4'-P energy: -45.581
bonds (distance) P-C4' energy: -60.188
flat angles C4'-P-C4' energy: -53.836
flat angles P-C4'-P energy: -33.705
tors. eta vs tors. theta energy: -29.137
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -453.126856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.126856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.876856 (E_RNA)
where:
Base-Base interactions energy: -274.081
where: short stacking energy: -142.814
Base-Backbone interact. energy: 2.253
local terms energy: -203.048774
where:
bonds (distance) C4'-P energy: -48.447
bonds (distance) P-C4' energy: -52.029
flat angles C4'-P-C4' energy: -53.525
flat angles P-C4'-P energy: -27.539
tors. eta vs tors. theta energy: -21.509
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -339.565109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.565109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.315109 (E_RNA)
where:
Base-Base interactions energy: -190.901
where: short stacking energy: -103.368
Base-Backbone interact. energy: 3.240
local terms energy: -173.654597
where:
bonds (distance) C4'-P energy: -51.527
bonds (distance) P-C4' energy: -50.981
flat angles C4'-P-C4' energy: -44.019
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -2.900
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -274.325906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.325906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.075906 (E_RNA)
where:
Base-Base interactions energy: -140.828
where: short stacking energy: -104.444
Base-Backbone interact. energy: 0.452
local terms energy: -155.699213
where:
bonds (distance) C4'-P energy: -52.156
bonds (distance) P-C4' energy: -47.534
flat angles C4'-P-C4' energy: -45.903
flat angles P-C4'-P energy: -8.044
tors. eta vs tors. theta energy: -2.062
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -206.105605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.105605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.855605 (E_RNA)
where:
Base-Base interactions energy: -71.524
where: short stacking energy: -62.486
Base-Backbone interact. energy: -1.292
local terms energy: -155.039873
where:
bonds (distance) C4'-P energy: -44.920
bonds (distance) P-C4' energy: -53.444
flat angles C4'-P-C4' energy: -40.204
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: 9.801
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -785.052818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.052818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.802818 (E_RNA)
where:
Base-Base interactions energy: -553.746
where: short stacking energy: -231.810
Base-Backbone interact. energy: 1.354
local terms energy: -254.411030
where:
bonds (distance) C4'-P energy: -51.153
bonds (distance) P-C4' energy: -49.025
flat angles C4'-P-C4' energy: -60.638
flat angles P-C4'-P energy: -37.171
tors. eta vs tors. theta energy: -56.424
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -736.772324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.772324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.522324 (E_RNA)
where:
Base-Base interactions energy: -493.881
where: short stacking energy: -237.078
Base-Backbone interact. energy: 0.512
local terms energy: -265.153714
where:
bonds (distance) C4'-P energy: -54.777
bonds (distance) P-C4' energy: -51.700
flat angles C4'-P-C4' energy: -57.962
flat angles P-C4'-P energy: -40.742
tors. eta vs tors. theta energy: -59.971
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -763.670755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.670755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.420755 (E_RNA)
where:
Base-Base interactions energy: -541.536
where: short stacking energy: -234.104
Base-Backbone interact. energy: -1.086
local terms energy: -242.798548
where:
bonds (distance) C4'-P energy: -42.822
bonds (distance) P-C4' energy: -57.552
flat angles C4'-P-C4' energy: -56.512
flat angles P-C4'-P energy: -25.977
tors. eta vs tors. theta energy: -59.936
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -626.411606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.411606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.161606 (E_RNA)
where:
Base-Base interactions energy: -397.793
where: short stacking energy: -200.067
Base-Backbone interact. energy: -1.149
local terms energy: -249.219967
where:
bonds (distance) C4'-P energy: -49.572
bonds (distance) P-C4' energy: -61.214
flat angles C4'-P-C4' energy: -54.528
flat angles P-C4'-P energy: -33.583
tors. eta vs tors. theta energy: -50.323
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -578.741782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.741782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.491782 (E_RNA)
where:
Base-Base interactions energy: -388.104
where: short stacking energy: -164.903
Base-Backbone interact. energy: -4.575
local terms energy: -207.812306
where:
bonds (distance) C4'-P energy: -47.505
bonds (distance) P-C4' energy: -48.715
flat angles C4'-P-C4' energy: -41.029
flat angles P-C4'-P energy: -29.800
tors. eta vs tors. theta energy: -40.763
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -537.164036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.164036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.914036 (E_RNA)
where:
Base-Base interactions energy: -336.730
where: short stacking energy: -175.574
Base-Backbone interact. energy: -1.578
local terms energy: -220.606634
where:
bonds (distance) C4'-P energy: -46.029
bonds (distance) P-C4' energy: -56.408
flat angles C4'-P-C4' energy: -54.518
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -38.426
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -475.952158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.952158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.702158 (E_RNA)
where:
Base-Base interactions energy: -287.992
where: short stacking energy: -147.774
Base-Backbone interact. energy: -0.296
local terms energy: -209.414075
where:
bonds (distance) C4'-P energy: -45.275
bonds (distance) P-C4' energy: -48.528
flat angles C4'-P-C4' energy: -51.771
flat angles P-C4'-P energy: -42.087
tors. eta vs tors. theta energy: -21.753
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -403.244400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.244400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.994400 (E_RNA)
where:
Base-Base interactions energy: -239.529
where: short stacking energy: -128.579
Base-Backbone interact. energy: 0.103
local terms energy: -185.568025
where:
bonds (distance) C4'-P energy: -54.791
bonds (distance) P-C4' energy: -42.005
flat angles C4'-P-C4' energy: -39.995
flat angles P-C4'-P energy: -25.768
tors. eta vs tors. theta energy: -23.008
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -250.141368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.141368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.891368 (E_RNA)
where:
Base-Base interactions energy: -113.264
where: short stacking energy: -99.411
Base-Backbone interact. energy: -0.563
local terms energy: -158.064914
where:
bonds (distance) C4'-P energy: -43.145
bonds (distance) P-C4' energy: -45.160
flat angles C4'-P-C4' energy: -42.143
flat angles P-C4'-P energy: -16.349
tors. eta vs tors. theta energy: -11.268
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -211.098640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.098640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.848640 (E_RNA)
where:
Base-Base interactions energy: -94.607
where: short stacking energy: -81.586
Base-Backbone interact. energy: 2.964
local terms energy: -141.205977
where:
bonds (distance) C4'-P energy: -43.466
bonds (distance) P-C4' energy: -48.570
flat angles C4'-P-C4' energy: -39.534
flat angles P-C4'-P energy: -16.182
tors. eta vs tors. theta energy: 6.546
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -790.521301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.521301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.271301 (E_RNA)
where:
Base-Base interactions energy: -553.418
where: short stacking energy: -212.767
Base-Backbone interact. energy: -1.302
local terms energy: -257.551794
where:
bonds (distance) C4'-P energy: -58.267
bonds (distance) P-C4' energy: -60.769
flat angles C4'-P-C4' energy: -55.131
flat angles P-C4'-P energy: -41.142
tors. eta vs tors. theta energy: -42.243
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -788.864510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.864510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.614510 (E_RNA)
where:
Base-Base interactions energy: -537.607
where: short stacking energy: -222.354
Base-Backbone interact. energy: -1.774
local terms energy: -271.233948
where:
bonds (distance) C4'-P energy: -52.383
bonds (distance) P-C4' energy: -57.567
flat angles C4'-P-C4' energy: -49.581
flat angles P-C4'-P energy: -39.375
tors. eta vs tors. theta energy: -72.328
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -708.952404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.952404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.702404 (E_RNA)
where:
Base-Base interactions energy: -474.577
where: short stacking energy: -220.331
Base-Backbone interact. energy: 4.479
local terms energy: -260.604110
where:
bonds (distance) C4'-P energy: -58.352
bonds (distance) P-C4' energy: -53.933
flat angles C4'-P-C4' energy: -60.814
flat angles P-C4'-P energy: -31.893
tors. eta vs tors. theta energy: -55.611
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -673.489077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.489077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.239077 (E_RNA)
where:
Base-Base interactions energy: -451.178
where: short stacking energy: -190.543
Base-Backbone interact. energy: -3.187
local terms energy: -240.874789
where:
bonds (distance) C4'-P energy: -49.884
bonds (distance) P-C4' energy: -52.908
flat angles C4'-P-C4' energy: -51.302
flat angles P-C4'-P energy: -36.365
tors. eta vs tors. theta energy: -50.415
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -552.613647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.613647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.363647 (E_RNA)
where:
Base-Base interactions energy: -337.130
where: short stacking energy: -187.158
Base-Backbone interact. energy: -0.219
local terms energy: -237.013976
where:
bonds (distance) C4'-P energy: -56.216
bonds (distance) P-C4' energy: -51.911
flat angles C4'-P-C4' energy: -49.852
flat angles P-C4'-P energy: -36.021
tors. eta vs tors. theta energy: -43.013
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -566.442455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.442455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.192455 (E_RNA)
where:
Base-Base interactions energy: -348.829
where: short stacking energy: -181.736
Base-Backbone interact. energy: -0.866
local terms energy: -238.497038
where:
bonds (distance) C4'-P energy: -53.765
bonds (distance) P-C4' energy: -44.601
flat angles C4'-P-C4' energy: -52.453
flat angles P-C4'-P energy: -32.244
tors. eta vs tors. theta energy: -55.434
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -477.106346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.106346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.856346 (E_RNA)
where:
Base-Base interactions energy: -291.428
where: short stacking energy: -160.356
Base-Backbone interact. energy: -0.693
local terms energy: -206.735741
where:
bonds (distance) C4'-P energy: -48.600
bonds (distance) P-C4' energy: -45.861
flat angles C4'-P-C4' energy: -56.030
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -31.962
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -424.898293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.898293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.648293 (E_RNA)
where:
Base-Base interactions energy: -251.481
where: short stacking energy: -127.026
Base-Backbone interact. energy: 0.090
local terms energy: -195.257077
where:
bonds (distance) C4'-P energy: -46.488
bonds (distance) P-C4' energy: -46.136
flat angles C4'-P-C4' energy: -51.610
flat angles P-C4'-P energy: -37.689
tors. eta vs tors. theta energy: -13.333
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -234.445961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.445961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.195961 (E_RNA)
where:
Base-Base interactions energy: -84.227
where: short stacking energy: -75.814
Base-Backbone interact. energy: 1.331
local terms energy: -173.299634
where:
bonds (distance) C4'-P energy: -53.971
bonds (distance) P-C4' energy: -44.245
flat angles C4'-P-C4' energy: -44.216
flat angles P-C4'-P energy: -24.584
tors. eta vs tors. theta energy: -6.284
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -224.797799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.797799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.547799 (E_RNA)
where:
Base-Base interactions energy: -94.736
where: short stacking energy: -79.426
Base-Backbone interact. energy: 1.625
local terms energy: -153.436455
where:
bonds (distance) C4'-P energy: -45.155
bonds (distance) P-C4' energy: -51.295
flat angles C4'-P-C4' energy: -38.937
flat angles P-C4'-P energy: -10.558
tors. eta vs tors. theta energy: -7.492
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -848.093977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.093977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.843977 (E_RNA)
where:
Base-Base interactions energy: -567.368
where: short stacking energy: -254.879
Base-Backbone interact. energy: -2.007
local terms energy: -300.468983
where:
bonds (distance) C4'-P energy: -56.987
bonds (distance) P-C4' energy: -54.567
flat angles C4'-P-C4' energy: -66.011
flat angles P-C4'-P energy: -42.937
tors. eta vs tors. theta energy: -79.967
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -779.080044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.080044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.830044 (E_RNA)
where:
Base-Base interactions energy: -539.031
where: short stacking energy: -213.094
Base-Backbone interact. energy: -1.479
local terms energy: -260.320078
where:
bonds (distance) C4'-P energy: -50.938
bonds (distance) P-C4' energy: -56.421
flat angles C4'-P-C4' energy: -55.746
flat angles P-C4'-P energy: -39.201
tors. eta vs tors. theta energy: -58.014
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -739.650618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.650618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.400618 (E_RNA)
where:
Base-Base interactions energy: -507.470
where: short stacking energy: -222.595
Base-Backbone interact. energy: -0.621
local terms energy: -253.308740
where:
bonds (distance) C4'-P energy: -38.503
bonds (distance) P-C4' energy: -53.569
flat angles C4'-P-C4' energy: -58.211
flat angles P-C4'-P energy: -43.281
tors. eta vs tors. theta energy: -59.745
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -697.516690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.516690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.266690 (E_RNA)
where:
Base-Base interactions energy: -485.617
where: short stacking energy: -212.129
Base-Backbone interact. energy: -0.834
local terms energy: -232.815559
where:
bonds (distance) C4'-P energy: -43.997
bonds (distance) P-C4' energy: -52.191
flat angles C4'-P-C4' energy: -53.895
flat angles P-C4'-P energy: -36.903
tors. eta vs tors. theta energy: -45.830
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -628.102607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.102607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.852607 (E_RNA)
where:
Base-Base interactions energy: -404.522
where: short stacking energy: -185.982
Base-Backbone interact. energy: 2.491
local terms energy: -247.821557
where:
bonds (distance) C4'-P energy: -57.665
bonds (distance) P-C4' energy: -49.785
flat angles C4'-P-C4' energy: -52.539
flat angles P-C4'-P energy: -40.089
tors. eta vs tors. theta energy: -47.743
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -556.553238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.553238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.303238 (E_RNA)
where:
Base-Base interactions energy: -368.412
where: short stacking energy: -199.429
Base-Backbone interact. energy: 2.188
local terms energy: -212.078895
where:
bonds (distance) C4'-P energy: -38.507
bonds (distance) P-C4' energy: -46.563
flat angles C4'-P-C4' energy: -50.167
flat angles P-C4'-P energy: -31.669
tors. eta vs tors. theta energy: -45.172
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -468.625575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.625575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.375575 (E_RNA)
where:
Base-Base interactions energy: -285.908
where: short stacking energy: -169.339
Base-Backbone interact. energy: 1.315
local terms energy: -205.782917
where:
bonds (distance) C4'-P energy: -51.013
bonds (distance) P-C4' energy: -53.273
flat angles C4'-P-C4' energy: -42.608
flat angles P-C4'-P energy: -36.979
tors. eta vs tors. theta energy: -21.910
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -460.894972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.894972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.644972 (E_RNA)
where:
Base-Base interactions energy: -282.431
where: short stacking energy: -135.791
Base-Backbone interact. energy: -1.536
local terms energy: -198.678092
where:
bonds (distance) C4'-P energy: -48.800
bonds (distance) P-C4' energy: -57.566
flat angles C4'-P-C4' energy: -43.504
flat angles P-C4'-P energy: -30.420
tors. eta vs tors. theta energy: -18.388
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -254.432979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.432979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.182979 (E_RNA)
where:
Base-Base interactions energy: -105.710
where: short stacking energy: -99.936
Base-Backbone interact. energy: 2.152
local terms energy: -172.625225
where:
bonds (distance) C4'-P energy: -45.476
bonds (distance) P-C4' energy: -51.109
flat angles C4'-P-C4' energy: -44.043
flat angles P-C4'-P energy: -26.419
tors. eta vs tors. theta energy: -5.578
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -239.472446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.472446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.222446 (E_RNA)
where:
Base-Base interactions energy: -117.960
where: short stacking energy: -95.182
Base-Backbone interact. energy: -1.017
local terms energy: -142.246035
where:
bonds (distance) C4'-P energy: -37.957
bonds (distance) P-C4' energy: -35.858
flat angles C4'-P-C4' energy: -48.221
flat angles P-C4'-P energy: -17.059
tors. eta vs tors. theta energy: -3.150
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -858.166231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.166231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.916231 (E_RNA)
where:
Base-Base interactions energy: -590.257
where: short stacking energy: -252.730
Base-Backbone interact. energy: 2.262
local terms energy: -291.922121
where:
bonds (distance) C4'-P energy: -65.699
bonds (distance) P-C4' energy: -54.718
flat angles C4'-P-C4' energy: -55.718
flat angles P-C4'-P energy: -41.427
tors. eta vs tors. theta energy: -74.361
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -792.906419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.906419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.656419 (E_RNA)
where:
Base-Base interactions energy: -541.204
where: short stacking energy: -219.278
Base-Backbone interact. energy: -2.753
local terms energy: -270.699544
where:
bonds (distance) C4'-P energy: -59.272
bonds (distance) P-C4' energy: -59.880
flat angles C4'-P-C4' energy: -55.245
flat angles P-C4'-P energy: -39.566
tors. eta vs tors. theta energy: -56.737
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -758.386596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.386596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.136596 (E_RNA)
where:
Base-Base interactions energy: -532.506
where: short stacking energy: -215.141
Base-Backbone interact. energy: -0.369
local terms energy: -247.262087
where:
bonds (distance) C4'-P energy: -48.613
bonds (distance) P-C4' energy: -49.762
flat angles C4'-P-C4' energy: -56.433
flat angles P-C4'-P energy: -34.267
tors. eta vs tors. theta energy: -58.187
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -673.069582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.069582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.819582 (E_RNA)
where:
Base-Base interactions energy: -442.854
where: short stacking energy: -199.036
Base-Backbone interact. energy: -1.417
local terms energy: -250.549485
where:
bonds (distance) C4'-P energy: -55.061
bonds (distance) P-C4' energy: -48.764
flat angles C4'-P-C4' energy: -52.817
flat angles P-C4'-P energy: -39.447
tors. eta vs tors. theta energy: -54.460
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -638.771226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.771226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.521226 (E_RNA)
where:
Base-Base interactions energy: -423.130
where: short stacking energy: -197.953
Base-Backbone interact. energy: -0.688
local terms energy: -236.703227
where:
bonds (distance) C4'-P energy: -53.537
bonds (distance) P-C4' energy: -48.432
flat angles C4'-P-C4' energy: -56.745
flat angles P-C4'-P energy: -31.893
tors. eta vs tors. theta energy: -46.097
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -553.903183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.903183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.653183 (E_RNA)
where:
Base-Base interactions energy: -341.737
where: short stacking energy: -164.022
Base-Backbone interact. energy: 0.043
local terms energy: -233.958993
where:
bonds (distance) C4'-P energy: -55.349
bonds (distance) P-C4' energy: -52.584
flat angles C4'-P-C4' energy: -60.297
flat angles P-C4'-P energy: -33.154
tors. eta vs tors. theta energy: -32.575
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -466.138067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.138067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.888067 (E_RNA)
where:
Base-Base interactions energy: -314.922
where: short stacking energy: -165.215
Base-Backbone interact. energy: -0.199
local terms energy: -172.767398
where:
bonds (distance) C4'-P energy: -40.448
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -42.384
flat angles P-C4'-P energy: -26.358
tors. eta vs tors. theta energy: -31.687
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -455.987388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.987388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.737388 (E_RNA)
where:
Base-Base interactions energy: -283.044
where: short stacking energy: -145.992
Base-Backbone interact. energy: -0.768
local terms energy: -193.925250
where:
bonds (distance) C4'-P energy: -44.723
bonds (distance) P-C4' energy: -41.419
flat angles C4'-P-C4' energy: -54.323
flat angles P-C4'-P energy: -25.946
tors. eta vs tors. theta energy: -27.514
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -270.078374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.078374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.828374 (E_RNA)
where:
Base-Base interactions energy: -118.873
where: short stacking energy: -93.024
Base-Backbone interact. energy: 2.904
local terms energy: -175.860167
where:
bonds (distance) C4'-P energy: -44.451
bonds (distance) P-C4' energy: -52.403
flat angles C4'-P-C4' energy: -48.251
flat angles P-C4'-P energy: -25.334
tors. eta vs tors. theta energy: -5.420
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -223.044374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.044374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.794374 (E_RNA)
where:
Base-Base interactions energy: -101.284
where: short stacking energy: -78.955
Base-Backbone interact. energy: 1.203
local terms energy: -144.713728
where:
bonds (distance) C4'-P energy: -29.242
bonds (distance) P-C4' energy: -44.743
flat angles C4'-P-C4' energy: -49.915
flat angles P-C4'-P energy: -18.493
tors. eta vs tors. theta energy: -2.320
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -844.062075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.062075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.812075 (E_RNA)
where:
Base-Base interactions energy: -564.841
where: short stacking energy: -258.679
Base-Backbone interact. energy: -1.108
local terms energy: -299.863916
where:
bonds (distance) C4'-P energy: -58.381
bonds (distance) P-C4' energy: -58.847
flat angles C4'-P-C4' energy: -66.152
flat angles P-C4'-P energy: -37.976
tors. eta vs tors. theta energy: -78.507
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -747.950258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.950258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.700258 (E_RNA)
where:
Base-Base interactions energy: -508.045
where: short stacking energy: -207.057
Base-Backbone interact. energy: -2.285
local terms energy: -259.370416
where:
bonds (distance) C4'-P energy: -51.967
bonds (distance) P-C4' energy: -54.994
flat angles C4'-P-C4' energy: -58.764
flat angles P-C4'-P energy: -35.104
tors. eta vs tors. theta energy: -58.541
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -733.277088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.277088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.027088 (E_RNA)
where:
Base-Base interactions energy: -490.564
where: short stacking energy: -221.213
Base-Backbone interact. energy: 1.348
local terms energy: -265.811539
where:
bonds (distance) C4'-P energy: -44.831
bonds (distance) P-C4' energy: -60.841
flat angles C4'-P-C4' energy: -60.406
flat angles P-C4'-P energy: -37.929
tors. eta vs tors. theta energy: -61.805
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -649.460389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.460389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.210389 (E_RNA)
where:
Base-Base interactions energy: -430.871
where: short stacking energy: -184.288
Base-Backbone interact. energy: -3.206
local terms energy: -237.133726
where:
bonds (distance) C4'-P energy: -42.950
bonds (distance) P-C4' energy: -46.279
flat angles C4'-P-C4' energy: -60.712
flat angles P-C4'-P energy: -37.877
tors. eta vs tors. theta energy: -49.316
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -621.626148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.626148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.376148 (E_RNA)
where:
Base-Base interactions energy: -405.606
where: short stacking energy: -196.042
Base-Backbone interact. energy: -0.868
local terms energy: -236.902309
where:
bonds (distance) C4'-P energy: -52.894
bonds (distance) P-C4' energy: -43.374
flat angles C4'-P-C4' energy: -58.049
flat angles P-C4'-P energy: -31.126
tors. eta vs tors. theta energy: -51.459
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -553.078784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.078784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.828784 (E_RNA)
where:
Base-Base interactions energy: -343.624
where: short stacking energy: -177.706
Base-Backbone interact. energy: -1.035
local terms energy: -230.170459
where:
bonds (distance) C4'-P energy: -54.734
bonds (distance) P-C4' energy: -48.392
flat angles C4'-P-C4' energy: -56.033
flat angles P-C4'-P energy: -31.268
tors. eta vs tors. theta energy: -39.744
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -478.251866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.251866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.001866 (E_RNA)
where:
Base-Base interactions energy: -301.053
where: short stacking energy: -156.885
Base-Backbone interact. energy: -2.172
local terms energy: -196.776551
where:
bonds (distance) C4'-P energy: -40.335
bonds (distance) P-C4' energy: -58.490
flat angles C4'-P-C4' energy: -39.067
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -37.113
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -440.509793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.509793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.259793 (E_RNA)
where:
Base-Base interactions energy: -273.780
where: short stacking energy: -150.548
Base-Backbone interact. energy: -2.486
local terms energy: -185.993490
where:
bonds (distance) C4'-P energy: -43.158
bonds (distance) P-C4' energy: -53.321
flat angles C4'-P-C4' energy: -47.351
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -19.772
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -269.168737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.168737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.918737 (E_RNA)
where:
Base-Base interactions energy: -130.710
where: short stacking energy: -100.293
Base-Backbone interact. energy: 2.441
local terms energy: -162.649828
where:
bonds (distance) C4'-P energy: -43.966
bonds (distance) P-C4' energy: -43.970
flat angles C4'-P-C4' energy: -42.325
flat angles P-C4'-P energy: -27.885
tors. eta vs tors. theta energy: -4.505
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -241.457604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.457604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.207604 (E_RNA)
where:
Base-Base interactions energy: -115.637
where: short stacking energy: -97.186
Base-Backbone interact. energy: -0.483
local terms energy: -147.087617
where:
bonds (distance) C4'-P energy: -38.783
bonds (distance) P-C4' energy: -41.499
flat angles C4'-P-C4' energy: -43.869
flat angles P-C4'-P energy: -24.701
tors. eta vs tors. theta energy: 1.764
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -854.377933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.377933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.127933 (E_RNA)
where:
Base-Base interactions energy: -585.276
where: short stacking energy: -261.869
Base-Backbone interact. energy: -1.820
local terms energy: -289.032656
where:
bonds (distance) C4'-P energy: -57.832
bonds (distance) P-C4' energy: -58.765
flat angles C4'-P-C4' energy: -57.862
flat angles P-C4'-P energy: -34.133
tors. eta vs tors. theta energy: -80.440
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -777.978793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.978793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.728793 (E_RNA)
where:
Base-Base interactions energy: -537.109
where: short stacking energy: -225.215
Base-Backbone interact. energy: -1.105
local terms energy: -261.514536
where:
bonds (distance) C4'-P energy: -57.184
bonds (distance) P-C4' energy: -55.309
flat angles C4'-P-C4' energy: -55.284
flat angles P-C4'-P energy: -33.507
tors. eta vs tors. theta energy: -60.232
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -710.454993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.454993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.204993 (E_RNA)
where:
Base-Base interactions energy: -482.996
where: short stacking energy: -205.891
Base-Backbone interact. energy: -0.985
local terms energy: -248.223946
where:
bonds (distance) C4'-P energy: -50.599
bonds (distance) P-C4' energy: -55.057
flat angles C4'-P-C4' energy: -45.510
flat angles P-C4'-P energy: -38.170
tors. eta vs tors. theta energy: -58.889
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -644.230283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.230283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.980283 (E_RNA)
where:
Base-Base interactions energy: -429.284
where: short stacking energy: -199.902
Base-Backbone interact. energy: -2.064
local terms energy: -234.632832
where:
bonds (distance) C4'-P energy: -50.925
bonds (distance) P-C4' energy: -49.657
flat angles C4'-P-C4' energy: -55.937
flat angles P-C4'-P energy: -35.970
tors. eta vs tors. theta energy: -42.144
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -611.046380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.046380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.796380 (E_RNA)
where:
Base-Base interactions energy: -411.792
where: short stacking energy: -177.796
Base-Backbone interact. energy: -1.976
local terms energy: -219.028142
where:
bonds (distance) C4'-P energy: -50.126
bonds (distance) P-C4' energy: -52.669
flat angles C4'-P-C4' energy: -49.728
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -41.303
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -570.887111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.887111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.637111 (E_RNA)
where:
Base-Base interactions energy: -363.207
where: short stacking energy: -189.980
Base-Backbone interact. energy: -0.366
local terms energy: -229.063751
where:
bonds (distance) C4'-P energy: -44.286
bonds (distance) P-C4' energy: -47.443
flat angles C4'-P-C4' energy: -51.736
flat angles P-C4'-P energy: -36.716
tors. eta vs tors. theta energy: -48.883
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -494.546895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.546895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.296895 (E_RNA)
where:
Base-Base interactions energy: -300.026
where: short stacking energy: -158.811
Base-Backbone interact. energy: -0.203
local terms energy: -216.067320
where:
bonds (distance) C4'-P energy: -50.797
bonds (distance) P-C4' energy: -50.399
flat angles C4'-P-C4' energy: -44.131
flat angles P-C4'-P energy: -41.686
tors. eta vs tors. theta energy: -29.053
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -474.266490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.266490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.016490 (E_RNA)
where:
Base-Base interactions energy: -285.064
where: short stacking energy: -132.328
Base-Backbone interact. energy: 1.930
local terms energy: -212.882380
where:
bonds (distance) C4'-P energy: -47.869
bonds (distance) P-C4' energy: -49.191
flat angles C4'-P-C4' energy: -56.743
flat angles P-C4'-P energy: -37.702
tors. eta vs tors. theta energy: -21.377
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -266.221914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.221914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.971914 (E_RNA)
where:
Base-Base interactions energy: -136.454
where: short stacking energy: -81.855
Base-Backbone interact. energy: -0.439
local terms energy: -151.078328
where:
bonds (distance) C4'-P energy: -42.591
bonds (distance) P-C4' energy: -38.406
flat angles C4'-P-C4' energy: -45.881
flat angles P-C4'-P energy: -20.794
tors. eta vs tors. theta energy: -3.406
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -255.859249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.859249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.609249 (E_RNA)
where:
Base-Base interactions energy: -117.171
where: short stacking energy: -72.651
Base-Backbone interact. energy: 0.340
local terms energy: -160.778523
where:
bonds (distance) C4'-P energy: -40.136
bonds (distance) P-C4' energy: -58.733
flat angles C4'-P-C4' energy: -39.581
flat angles P-C4'-P energy: -25.397
tors. eta vs tors. theta energy: 3.068
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -834.155375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.155375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.905375 (E_RNA)
where:
Base-Base interactions energy: -584.760
where: short stacking energy: -255.293
Base-Backbone interact. energy: 0.331
local terms energy: -271.476024
where:
bonds (distance) C4'-P energy: -54.295
bonds (distance) P-C4' energy: -46.069
flat angles C4'-P-C4' energy: -62.255
flat angles P-C4'-P energy: -37.779
tors. eta vs tors. theta energy: -71.077
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -797.764799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.764799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.514799 (E_RNA)
where:
Base-Base interactions energy: -543.863
where: short stacking energy: -243.264
Base-Backbone interact. energy: -0.458
local terms energy: -275.193306
where:
bonds (distance) C4'-P energy: -57.416
bonds (distance) P-C4' energy: -58.523
flat angles C4'-P-C4' energy: -57.586
flat angles P-C4'-P energy: -31.604
tors. eta vs tors. theta energy: -70.064
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -730.332124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.332124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.082124 (E_RNA)
where:
Base-Base interactions energy: -500.940
where: short stacking energy: -238.269
Base-Backbone interact. energy: -1.371
local terms energy: -249.771801
where:
bonds (distance) C4'-P energy: -52.243
bonds (distance) P-C4' energy: -41.684
flat angles C4'-P-C4' energy: -58.395
flat angles P-C4'-P energy: -31.888
tors. eta vs tors. theta energy: -65.561
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -671.182205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.182205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.932205 (E_RNA)
where:
Base-Base interactions energy: -469.098
where: short stacking energy: -229.528
Base-Backbone interact. energy: 0.254
local terms energy: -224.088476
where:
bonds (distance) C4'-P energy: -32.712
bonds (distance) P-C4' energy: -54.401
flat angles C4'-P-C4' energy: -52.862
flat angles P-C4'-P energy: -29.782
tors. eta vs tors. theta energy: -54.332
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -622.128060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.128060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.878060 (E_RNA)
where:
Base-Base interactions energy: -401.746
where: short stacking energy: -180.612
Base-Backbone interact. energy: -2.991
local terms energy: -239.140435
where:
bonds (distance) C4'-P energy: -45.560
bonds (distance) P-C4' energy: -57.132
flat angles C4'-P-C4' energy: -54.370
flat angles P-C4'-P energy: -36.438
tors. eta vs tors. theta energy: -45.640
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -560.824620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.824620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.574620 (E_RNA)
where:
Base-Base interactions energy: -340.025
where: short stacking energy: -176.542
Base-Backbone interact. energy: 0.091
local terms energy: -242.640675
where:
bonds (distance) C4'-P energy: -51.378
bonds (distance) P-C4' energy: -54.236
flat angles C4'-P-C4' energy: -61.026
flat angles P-C4'-P energy: -39.569
tors. eta vs tors. theta energy: -36.432
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -485.688257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.688257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.438257 (E_RNA)
where:
Base-Base interactions energy: -300.532
where: short stacking energy: -156.595
Base-Backbone interact. energy: 1.176
local terms energy: -208.082655
where:
bonds (distance) C4'-P energy: -47.721
bonds (distance) P-C4' energy: -54.092
flat angles C4'-P-C4' energy: -43.409
flat angles P-C4'-P energy: -29.993
tors. eta vs tors. theta energy: -32.867
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -489.946790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.946790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.696790 (E_RNA)
where:
Base-Base interactions energy: -308.634
where: short stacking energy: -152.049
Base-Backbone interact. energy: -1.425
local terms energy: -201.637783
where:
bonds (distance) C4'-P energy: -51.033
bonds (distance) P-C4' energy: -48.432
flat angles C4'-P-C4' energy: -44.350
flat angles P-C4'-P energy: -26.646
tors. eta vs tors. theta energy: -31.176
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -270.088365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.088365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.838365 (E_RNA)
where:
Base-Base interactions energy: -126.288
where: short stacking energy: -80.675
Base-Backbone interact. energy: -1.521
local terms energy: -164.028905
where:
bonds (distance) C4'-P energy: -51.045
bonds (distance) P-C4' energy: -44.059
flat angles C4'-P-C4' energy: -41.246
flat angles P-C4'-P energy: -28.934
tors. eta vs tors. theta energy: 1.255
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -226.399652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.399652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.149652 (E_RNA)
where:
Base-Base interactions energy: -93.172
where: short stacking energy: -82.778
Base-Backbone interact. energy: 0.061
local terms energy: -155.039196
where:
bonds (distance) C4'-P energy: -43.025
bonds (distance) P-C4' energy: -49.914
flat angles C4'-P-C4' energy: -38.434
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -1.890
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -837.784781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.784781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.534781 (E_RNA)
where:
Base-Base interactions energy: -562.926
where: short stacking energy: -244.677
Base-Backbone interact. energy: -1.609
local terms energy: -294.999702
where:
bonds (distance) C4'-P energy: -54.705
bonds (distance) P-C4' energy: -61.938
flat angles C4'-P-C4' energy: -60.849
flat angles P-C4'-P energy: -47.536
tors. eta vs tors. theta energy: -69.972
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -737.836601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.836601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.586601 (E_RNA)
where:
Base-Base interactions energy: -481.957
where: short stacking energy: -204.925
Base-Backbone interact. energy: 0.915
local terms energy: -278.544138
where:
bonds (distance) C4'-P energy: -57.454
bonds (distance) P-C4' energy: -65.733
flat angles C4'-P-C4' energy: -61.729
flat angles P-C4'-P energy: -36.533
tors. eta vs tors. theta energy: -57.095
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -756.377785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.377785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.127785 (E_RNA)
where:
Base-Base interactions energy: -504.266
where: short stacking energy: -255.026
Base-Backbone interact. energy: -0.792
local terms energy: -273.069430
where:
bonds (distance) C4'-P energy: -54.295
bonds (distance) P-C4' energy: -57.194
flat angles C4'-P-C4' energy: -62.183
flat angles P-C4'-P energy: -32.397
tors. eta vs tors. theta energy: -67.000
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -668.942175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.942175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.692175 (E_RNA)
where:
Base-Base interactions energy: -417.208
where: short stacking energy: -199.141
Base-Backbone interact. energy: -1.201
local terms energy: -272.283286
where:
bonds (distance) C4'-P energy: -57.470
bonds (distance) P-C4' energy: -60.093
flat angles C4'-P-C4' energy: -61.324
flat angles P-C4'-P energy: -32.036
tors. eta vs tors. theta energy: -61.360
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -589.024156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.024156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.774156 (E_RNA)
where:
Base-Base interactions energy: -394.319
where: short stacking energy: -168.673
Base-Backbone interact. energy: 0.801
local terms energy: -217.256562
where:
bonds (distance) C4'-P energy: -49.792
bonds (distance) P-C4' energy: -51.076
flat angles C4'-P-C4' energy: -43.898
flat angles P-C4'-P energy: -33.617
tors. eta vs tors. theta energy: -38.874
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -568.099446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.099446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.849446 (E_RNA)
where:
Base-Base interactions energy: -372.103
where: short stacking energy: -192.888
Base-Backbone interact. energy: -0.920
local terms energy: -216.826828
where:
bonds (distance) C4'-P energy: -41.516
bonds (distance) P-C4' energy: -47.844
flat angles C4'-P-C4' energy: -58.433
flat angles P-C4'-P energy: -25.147
tors. eta vs tors. theta energy: -43.886
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -521.769730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.769730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.519730 (E_RNA)
where:
Base-Base interactions energy: -342.207
where: short stacking energy: -172.370
Base-Backbone interact. energy: -0.205
local terms energy: -201.108233
where:
bonds (distance) C4'-P energy: -45.755
bonds (distance) P-C4' energy: -48.969
flat angles C4'-P-C4' energy: -35.401
flat angles P-C4'-P energy: -35.386
tors. eta vs tors. theta energy: -35.598
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -445.049470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.049470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.799470 (E_RNA)
where:
Base-Base interactions energy: -272.416
where: short stacking energy: -115.945
Base-Backbone interact. energy: 1.523
local terms energy: -195.907033
where:
bonds (distance) C4'-P energy: -43.734
bonds (distance) P-C4' energy: -48.368
flat angles C4'-P-C4' energy: -46.759
flat angles P-C4'-P energy: -42.576
tors. eta vs tors. theta energy: -14.470
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -262.061841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.061841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.811841 (E_RNA)
where:
Base-Base interactions energy: -124.704
where: short stacking energy: -89.650
Base-Backbone interact. energy: -2.835
local terms energy: -156.272324
where:
bonds (distance) C4'-P energy: -39.493
bonds (distance) P-C4' energy: -48.427
flat angles C4'-P-C4' energy: -39.190
flat angles P-C4'-P energy: -18.360
tors. eta vs tors. theta energy: -10.802
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -207.181372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.181372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.931372 (E_RNA)
where:
Base-Base interactions energy: -70.732
where: short stacking energy: -65.078
Base-Backbone interact. energy: 2.786
local terms energy: -160.984959
where:
bonds (distance) C4'-P energy: -54.113
bonds (distance) P-C4' energy: -40.792
flat angles C4'-P-C4' energy: -43.389
flat angles P-C4'-P energy: -31.738
tors. eta vs tors. theta energy: 9.047
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -859.910588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.910588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.660588 (E_RNA)
where:
Base-Base interactions energy: -586.075
where: short stacking energy: -236.695
Base-Backbone interact. energy: -2.617
local terms energy: -292.968643
where:
bonds (distance) C4'-P energy: -48.769
bonds (distance) P-C4' energy: -57.290
flat angles C4'-P-C4' energy: -56.994
flat angles P-C4'-P energy: -53.005
tors. eta vs tors. theta energy: -76.912
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -708.382603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.382603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.132603 (E_RNA)
where:
Base-Base interactions energy: -461.903
where: short stacking energy: -200.507
Base-Backbone interact. energy: 1.978
local terms energy: -270.207724
where:
bonds (distance) C4'-P energy: -63.455
bonds (distance) P-C4' energy: -60.718
flat angles C4'-P-C4' energy: -57.357
flat angles P-C4'-P energy: -39.808
tors. eta vs tors. theta energy: -48.871
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -759.651273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.651273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.401273 (E_RNA)
where:
Base-Base interactions energy: -510.377
where: short stacking energy: -235.702
Base-Backbone interact. energy: -0.500
local terms energy: -270.523652
where:
bonds (distance) C4'-P energy: -60.286
bonds (distance) P-C4' energy: -59.382
flat angles C4'-P-C4' energy: -57.306
flat angles P-C4'-P energy: -32.998
tors. eta vs tors. theta energy: -60.551
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -654.959071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.959071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.709071 (E_RNA)
where:
Base-Base interactions energy: -427.624
where: short stacking energy: -219.203
Base-Backbone interact. energy: -0.892
local terms energy: -248.192777
where:
bonds (distance) C4'-P energy: -48.037
bonds (distance) P-C4' energy: -60.774
flat angles C4'-P-C4' energy: -50.452
flat angles P-C4'-P energy: -31.096
tors. eta vs tors. theta energy: -57.833
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -571.462538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.462538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.212538 (E_RNA)
where:
Base-Base interactions energy: -381.121
where: short stacking energy: -203.998
Base-Backbone interact. energy: -1.086
local terms energy: -211.005469
where:
bonds (distance) C4'-P energy: -46.877
bonds (distance) P-C4' energy: -40.533
flat angles C4'-P-C4' energy: -45.405
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -54.688
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -542.720449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.720449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.470449 (E_RNA)
where:
Base-Base interactions energy: -364.216
where: short stacking energy: -166.541
Base-Backbone interact. energy: -1.662
local terms energy: -198.592674
where:
bonds (distance) C4'-P energy: -43.949
bonds (distance) P-C4' energy: -43.084
flat angles C4'-P-C4' energy: -47.740
flat angles P-C4'-P energy: -26.678
tors. eta vs tors. theta energy: -37.141
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -475.173822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.173822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.923822 (E_RNA)
where:
Base-Base interactions energy: -292.179
where: short stacking energy: -134.250
Base-Backbone interact. energy: -2.546
local terms energy: -202.199097
where:
bonds (distance) C4'-P energy: -50.062
bonds (distance) P-C4' energy: -46.852
flat angles C4'-P-C4' energy: -48.834
flat angles P-C4'-P energy: -32.123
tors. eta vs tors. theta energy: -24.328
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -493.959230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.959230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.709230 (E_RNA)
where:
Base-Base interactions energy: -316.188
where: short stacking energy: -150.779
Base-Backbone interact. energy: -1.812
local terms energy: -197.708748
where:
bonds (distance) C4'-P energy: -47.847
bonds (distance) P-C4' energy: -43.906
flat angles C4'-P-C4' energy: -49.761
flat angles P-C4'-P energy: -28.619
tors. eta vs tors. theta energy: -27.576
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -251.009408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.009408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.759408 (E_RNA)
where:
Base-Base interactions energy: -106.743
where: short stacking energy: -87.980
Base-Backbone interact. energy: 0.966
local terms energy: -166.981653
where:
bonds (distance) C4'-P energy: -36.970
bonds (distance) P-C4' energy: -60.369
flat angles C4'-P-C4' energy: -44.460
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -3.302
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -267.850130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.850130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.600130 (E_RNA)
where:
Base-Base interactions energy: -138.786
where: short stacking energy: -85.143
Base-Backbone interact. energy: 0.524
local terms energy: -151.337854
where:
bonds (distance) C4'-P energy: -49.645
bonds (distance) P-C4' energy: -43.298
flat angles C4'-P-C4' energy: -27.287
flat angles P-C4'-P energy: -33.540
tors. eta vs tors. theta energy: 2.433
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -867.713744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.713744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.463744 (E_RNA)
where:
Base-Base interactions energy: -606.307
where: short stacking energy: -261.966
Base-Backbone interact. energy: -1.465
local terms energy: -281.691500
where:
bonds (distance) C4'-P energy: -56.632
bonds (distance) P-C4' energy: -54.611
flat angles C4'-P-C4' energy: -61.054
flat angles P-C4'-P energy: -39.084
tors. eta vs tors. theta energy: -70.310
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -778.723145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.723145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.473145 (E_RNA)
where:
Base-Base interactions energy: -518.870
where: short stacking energy: -217.968
Base-Backbone interact. energy: -0.348
local terms energy: -281.254561
where:
bonds (distance) C4'-P energy: -62.161
bonds (distance) P-C4' energy: -56.046
flat angles C4'-P-C4' energy: -59.119
flat angles P-C4'-P energy: -49.798
tors. eta vs tors. theta energy: -54.131
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -704.324468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.324468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.074468 (E_RNA)
where:
Base-Base interactions energy: -470.975
where: short stacking energy: -207.197
Base-Backbone interact. energy: 0.883
local terms energy: -255.982851
where:
bonds (distance) C4'-P energy: -49.271
bonds (distance) P-C4' energy: -55.373
flat angles C4'-P-C4' energy: -56.360
flat angles P-C4'-P energy: -33.590
tors. eta vs tors. theta energy: -61.389
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -663.759981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.759981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.509981 (E_RNA)
where:
Base-Base interactions energy: -427.777
where: short stacking energy: -205.540
Base-Backbone interact. energy: -1.515
local terms energy: -256.218136
where:
bonds (distance) C4'-P energy: -46.626
bonds (distance) P-C4' energy: -57.661
flat angles C4'-P-C4' energy: -55.129
flat angles P-C4'-P energy: -31.323
tors. eta vs tors. theta energy: -65.479
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -577.615744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.615744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.365744 (E_RNA)
where:
Base-Base interactions energy: -374.538
where: short stacking energy: -167.560
Base-Backbone interact. energy: -0.972
local terms energy: -223.855471
where:
bonds (distance) C4'-P energy: -52.030
bonds (distance) P-C4' energy: -57.154
flat angles C4'-P-C4' energy: -60.801
flat angles P-C4'-P energy: -27.319
tors. eta vs tors. theta energy: -26.551
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -578.057993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.057993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.807993 (E_RNA)
where:
Base-Base interactions energy: -365.270
where: short stacking energy: -181.164
Base-Backbone interact. energy: 1.346
local terms energy: -235.884181
where:
bonds (distance) C4'-P energy: -42.215
bonds (distance) P-C4' energy: -55.754
flat angles C4'-P-C4' energy: -57.008
flat angles P-C4'-P energy: -37.483
tors. eta vs tors. theta energy: -43.425
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -457.542959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.542959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.292959 (E_RNA)
where:
Base-Base interactions energy: -273.305
where: short stacking energy: -129.896
Base-Backbone interact. energy: -0.736
local terms energy: -205.252112
where:
bonds (distance) C4'-P energy: -38.979
bonds (distance) P-C4' energy: -57.310
flat angles C4'-P-C4' energy: -52.608
flat angles P-C4'-P energy: -33.634
tors. eta vs tors. theta energy: -22.722
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -478.130150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.130150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.880150 (E_RNA)
where:
Base-Base interactions energy: -300.153
where: short stacking energy: -166.031
Base-Backbone interact. energy: -0.761
local terms energy: -198.966145
where:
bonds (distance) C4'-P energy: -43.139
bonds (distance) P-C4' energy: -47.715
flat angles C4'-P-C4' energy: -47.022
flat angles P-C4'-P energy: -31.269
tors. eta vs tors. theta energy: -29.822
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -267.117396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.117396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.867396 (E_RNA)
where:
Base-Base interactions energy: -128.038
where: short stacking energy: -91.287
Base-Backbone interact. energy: 1.176
local terms energy: -162.005540
where:
bonds (distance) C4'-P energy: -45.062
bonds (distance) P-C4' energy: -50.036
flat angles C4'-P-C4' energy: -44.407
flat angles P-C4'-P energy: -25.075
tors. eta vs tors. theta energy: 2.574
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -234.096263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.096263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.846263 (E_RNA)
where:
Base-Base interactions energy: -85.346
where: short stacking energy: -71.089
Base-Backbone interact. energy: 0.200
local terms energy: -170.700861
where:
bonds (distance) C4'-P energy: -48.296
bonds (distance) P-C4' energy: -53.756
flat angles C4'-P-C4' energy: -46.499
flat angles P-C4'-P energy: -32.440
tors. eta vs tors. theta energy: 10.291
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -867.810929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.810929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.560929 (E_RNA)
where:
Base-Base interactions energy: -602.352
where: short stacking energy: -255.738
Base-Backbone interact. energy: -0.683
local terms energy: -286.526432
where:
bonds (distance) C4'-P energy: -53.272
bonds (distance) P-C4' energy: -60.021
flat angles C4'-P-C4' energy: -62.283
flat angles P-C4'-P energy: -40.360
tors. eta vs tors. theta energy: -70.590
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -782.402347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.402347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.152347 (E_RNA)
where:
Base-Base interactions energy: -530.932
where: short stacking energy: -246.886
Base-Backbone interact. energy: -2.794
local terms energy: -270.426074
where:
bonds (distance) C4'-P energy: -49.574
bonds (distance) P-C4' energy: -55.218
flat angles C4'-P-C4' energy: -55.662
flat angles P-C4'-P energy: -37.916
tors. eta vs tors. theta energy: -72.056
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -709.891858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.891858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.641858 (E_RNA)
where:
Base-Base interactions energy: -473.205
where: short stacking energy: -206.470
Base-Backbone interact. energy: -0.093
local terms energy: -258.344269
where:
bonds (distance) C4'-P energy: -49.675
bonds (distance) P-C4' energy: -51.439
flat angles C4'-P-C4' energy: -60.331
flat angles P-C4'-P energy: -42.721
tors. eta vs tors. theta energy: -54.178
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -690.022725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.022725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.772725 (E_RNA)
where:
Base-Base interactions energy: -473.328
where: short stacking energy: -205.573
Base-Backbone interact. energy: 0.336
local terms energy: -238.780301
where:
bonds (distance) C4'-P energy: -44.496
bonds (distance) P-C4' energy: -49.427
flat angles C4'-P-C4' energy: -52.007
flat angles P-C4'-P energy: -40.321
tors. eta vs tors. theta energy: -52.530
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -590.888488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.888488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.638488 (E_RNA)
where:
Base-Base interactions energy: -380.442
where: short stacking energy: -196.971
Base-Backbone interact. energy: -0.113
local terms energy: -232.083026
where:
bonds (distance) C4'-P energy: -46.802
bonds (distance) P-C4' energy: -49.227
flat angles C4'-P-C4' energy: -50.963
flat angles P-C4'-P energy: -31.389
tors. eta vs tors. theta energy: -53.702
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -563.573746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.573746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.323746 (E_RNA)
where:
Base-Base interactions energy: -357.463
where: short stacking energy: -162.242
Base-Backbone interact. energy: 0.442
local terms energy: -228.302944
where:
bonds (distance) C4'-P energy: -46.992
bonds (distance) P-C4' energy: -53.735
flat angles C4'-P-C4' energy: -55.297
flat angles P-C4'-P energy: -46.294
tors. eta vs tors. theta energy: -25.985
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -507.357165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.357165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.107165 (E_RNA)
where:
Base-Base interactions energy: -304.533
where: short stacking energy: -162.574
Base-Backbone interact. energy: -2.503
local terms energy: -222.070940
where:
bonds (distance) C4'-P energy: -51.639
bonds (distance) P-C4' energy: -43.178
flat angles C4'-P-C4' energy: -53.074
flat angles P-C4'-P energy: -39.381
tors. eta vs tors. theta energy: -34.799
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -321.635352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.635352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.385352 (E_RNA)
where:
Base-Base interactions energy: -163.656
where: short stacking energy: -97.913
Base-Backbone interact. energy: -0.860
local terms energy: -178.869331
where:
bonds (distance) C4'-P energy: -42.838
bonds (distance) P-C4' energy: -49.106
flat angles C4'-P-C4' energy: -48.605
flat angles P-C4'-P energy: -32.266
tors. eta vs tors. theta energy: -6.055
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -251.959924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.959924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.709924 (E_RNA)
where:
Base-Base interactions energy: -108.814
where: short stacking energy: -78.176
Base-Backbone interact. energy: -0.518
local terms energy: -164.377371
where:
bonds (distance) C4'-P energy: -35.149
bonds (distance) P-C4' energy: -55.645
flat angles C4'-P-C4' energy: -48.076
flat angles P-C4'-P energy: -26.224
tors. eta vs tors. theta energy: 0.717
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -247.064980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.064980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.814980 (E_RNA)
where:
Base-Base interactions energy: -114.792
where: short stacking energy: -85.582
Base-Backbone interact. energy: 0.567
local terms energy: -154.589637
where:
bonds (distance) C4'-P energy: -47.815
bonds (distance) P-C4' energy: -49.584
flat angles C4'-P-C4' energy: -39.055
flat angles P-C4'-P energy: -23.904
tors. eta vs tors. theta energy: 5.769
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -874.827456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.827456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.577456 (E_RNA)
where:
Base-Base interactions energy: -597.598
where: short stacking energy: -258.373
Base-Backbone interact. energy: -1.934
local terms energy: -297.044990
where:
bonds (distance) C4'-P energy: -61.401
bonds (distance) P-C4' energy: -58.397
flat angles C4'-P-C4' energy: -55.933
flat angles P-C4'-P energy: -49.772
tors. eta vs tors. theta energy: -71.542
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -774.052633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.052633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.802633 (E_RNA)
where:
Base-Base interactions energy: -513.530
where: short stacking energy: -234.978
Base-Backbone interact. energy: -1.419
local terms energy: -280.853462
where:
bonds (distance) C4'-P energy: -59.614
bonds (distance) P-C4' energy: -57.786
flat angles C4'-P-C4' energy: -62.060
flat angles P-C4'-P energy: -39.879
tors. eta vs tors. theta energy: -61.515
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -678.282295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.282295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.032295 (E_RNA)
where:
Base-Base interactions energy: -442.876
where: short stacking energy: -200.624
Base-Backbone interact. energy: -0.981
local terms energy: -256.174964
where:
bonds (distance) C4'-P energy: -60.809
bonds (distance) P-C4' energy: -53.549
flat angles C4'-P-C4' energy: -56.392
flat angles P-C4'-P energy: -28.163
tors. eta vs tors. theta energy: -57.262
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -728.209978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.209978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.959978 (E_RNA)
where:
Base-Base interactions energy: -491.679
where: short stacking energy: -234.190
Base-Backbone interact. energy: 0.142
local terms energy: -258.423761
where:
bonds (distance) C4'-P energy: -48.666
bonds (distance) P-C4' energy: -49.232
flat angles C4'-P-C4' energy: -57.041
flat angles P-C4'-P energy: -38.525
tors. eta vs tors. theta energy: -64.961
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -590.646659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.646659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.396659 (E_RNA)
where:
Base-Base interactions energy: -374.837
where: short stacking energy: -201.394
Base-Backbone interact. energy: 1.257
local terms energy: -238.816365
where:
bonds (distance) C4'-P energy: -49.844
bonds (distance) P-C4' energy: -49.471
flat angles C4'-P-C4' energy: -54.428
flat angles P-C4'-P energy: -34.735
tors. eta vs tors. theta energy: -50.339
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -559.717232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.717232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.467232 (E_RNA)
where:
Base-Base interactions energy: -351.383
where: short stacking energy: -167.417
Base-Backbone interact. energy: -1.797
local terms energy: -228.286949
where:
bonds (distance) C4'-P energy: -56.508
bonds (distance) P-C4' energy: -51.589
flat angles C4'-P-C4' energy: -47.192
flat angles P-C4'-P energy: -32.532
tors. eta vs tors. theta energy: -40.467
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -511.826092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.826092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.576092 (E_RNA)
where:
Base-Base interactions energy: -311.373
where: short stacking energy: -154.635
Base-Backbone interact. energy: -0.027
local terms energy: -222.176089
where:
bonds (distance) C4'-P energy: -45.487
bonds (distance) P-C4' energy: -54.469
flat angles C4'-P-C4' energy: -53.473
flat angles P-C4'-P energy: -36.084
tors. eta vs tors. theta energy: -32.663
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -283.321506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.321506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.071506 (E_RNA)
where:
Base-Base interactions energy: -120.122
where: short stacking energy: -101.904
Base-Backbone interact. energy: 1.500
local terms energy: -186.449823
where:
bonds (distance) C4'-P energy: -50.798
bonds (distance) P-C4' energy: -50.150
flat angles C4'-P-C4' energy: -50.534
flat angles P-C4'-P energy: -21.025
tors. eta vs tors. theta energy: -13.943
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -226.879534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.879534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.629534 (E_RNA)
where:
Base-Base interactions energy: -90.879
where: short stacking energy: -72.283
Base-Backbone interact. energy: -1.511
local terms energy: -156.239446
where:
bonds (distance) C4'-P energy: -42.305
bonds (distance) P-C4' energy: -60.635
flat angles C4'-P-C4' energy: -37.384
flat angles P-C4'-P energy: -8.663
tors. eta vs tors. theta energy: -7.252
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -228.782107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.782107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.532107 (E_RNA)
where:
Base-Base interactions energy: -92.923
where: short stacking energy: -73.101
Base-Backbone interact. energy: 0.112
local terms energy: -157.721087
where:
bonds (distance) C4'-P energy: -46.130
bonds (distance) P-C4' energy: -52.044
flat angles C4'-P-C4' energy: -39.373
flat angles P-C4'-P energy: -20.665
tors. eta vs tors. theta energy: 0.491
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -894.770846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.770846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.520846 (E_RNA)
where:
Base-Base interactions energy: -612.521
where: short stacking energy: -270.037
Base-Backbone interact. energy: -1.159
local terms energy: -302.840486
where:
bonds (distance) C4'-P energy: -58.881
bonds (distance) P-C4' energy: -56.470
flat angles C4'-P-C4' energy: -62.646
flat angles P-C4'-P energy: -42.556
tors. eta vs tors. theta energy: -82.289
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -802.879093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.879093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.629093 (E_RNA)
where:
Base-Base interactions energy: -547.568
where: short stacking energy: -235.361
Base-Backbone interact. energy: 0.487
local terms energy: -277.547793
where:
bonds (distance) C4'-P energy: -57.226
bonds (distance) P-C4' energy: -58.655
flat angles C4'-P-C4' energy: -53.893
flat angles P-C4'-P energy: -41.894
tors. eta vs tors. theta energy: -65.880
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -726.697200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.697200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.447200 (E_RNA)
where:
Base-Base interactions energy: -496.642
where: short stacking energy: -228.810
Base-Backbone interact. energy: -1.818
local terms energy: -249.987266
where:
bonds (distance) C4'-P energy: -43.677
bonds (distance) P-C4' energy: -52.611
flat angles C4'-P-C4' energy: -57.926
flat angles P-C4'-P energy: -37.889
tors. eta vs tors. theta energy: -57.885
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -667.614614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.614614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.364614 (E_RNA)
where:
Base-Base interactions energy: -438.624
where: short stacking energy: -210.916
Base-Backbone interact. energy: -0.455
local terms energy: -250.285319
where:
bonds (distance) C4'-P energy: -52.045
bonds (distance) P-C4' energy: -53.387
flat angles C4'-P-C4' energy: -46.055
flat angles P-C4'-P energy: -42.949
tors. eta vs tors. theta energy: -55.849
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -606.777141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.777141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.527141 (E_RNA)
where:
Base-Base interactions energy: -384.476
where: short stacking energy: -190.368
Base-Backbone interact. energy: -0.641
local terms energy: -243.410200
where:
bonds (distance) C4'-P energy: -54.375
bonds (distance) P-C4' energy: -53.918
flat angles C4'-P-C4' energy: -62.338
flat angles P-C4'-P energy: -28.611
tors. eta vs tors. theta energy: -44.167
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -528.697247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.697247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.447247 (E_RNA)
where:
Base-Base interactions energy: -343.665
where: short stacking energy: -159.484
Base-Backbone interact. energy: -1.073
local terms energy: -205.709034
where:
bonds (distance) C4'-P energy: -51.512
bonds (distance) P-C4' energy: -53.351
flat angles C4'-P-C4' energy: -45.979
flat angles P-C4'-P energy: -26.682
tors. eta vs tors. theta energy: -28.184
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -511.778061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.778061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.528061 (E_RNA)
where:
Base-Base interactions energy: -314.741
where: short stacking energy: -169.337
Base-Backbone interact. energy: -0.867
local terms energy: -217.920389
where:
bonds (distance) C4'-P energy: -53.667
bonds (distance) P-C4' energy: -51.989
flat angles C4'-P-C4' energy: -51.362
flat angles P-C4'-P energy: -31.644
tors. eta vs tors. theta energy: -29.258
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -356.704122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.704122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.454122 (E_RNA)
where:
Base-Base interactions energy: -204.283
where: short stacking energy: -98.285
Base-Backbone interact. energy: 0.419
local terms energy: -174.589645
where:
bonds (distance) C4'-P energy: -48.891
bonds (distance) P-C4' energy: -57.007
flat angles C4'-P-C4' energy: -40.759
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -5.051
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -233.816147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.816147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.566147 (E_RNA)
where:
Base-Base interactions energy: -98.476
where: short stacking energy: -84.014
Base-Backbone interact. energy: -1.091
local terms energy: -155.999808
where:
bonds (distance) C4'-P energy: -41.277
bonds (distance) P-C4' energy: -54.345
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -26.860
tors. eta vs tors. theta energy: -2.618
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -240.763461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.763461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.513461 (E_RNA)
where:
Base-Base interactions energy: -110.264
where: short stacking energy: -99.992
Base-Backbone interact. energy: 2.184
local terms energy: -154.433737
where:
bonds (distance) C4'-P energy: -52.037
bonds (distance) P-C4' energy: -44.931
flat angles C4'-P-C4' energy: -42.547
flat angles P-C4'-P energy: -21.964
tors. eta vs tors. theta energy: 7.046
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -894.409557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.409557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.159557 (E_RNA)
where:
Base-Base interactions energy: -620.469
where: short stacking energy: -279.806
Base-Backbone interact. energy: -0.918
local terms energy: -294.773005
where:
bonds (distance) C4'-P energy: -51.460
bonds (distance) P-C4' energy: -58.352
flat angles C4'-P-C4' energy: -56.206
flat angles P-C4'-P energy: -43.967
tors. eta vs tors. theta energy: -84.788
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -778.761679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.761679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.511679 (E_RNA)
where:
Base-Base interactions energy: -533.174
where: short stacking energy: -241.156
Base-Backbone interact. energy: -1.394
local terms energy: -265.943949
where:
bonds (distance) C4'-P energy: -51.600
bonds (distance) P-C4' energy: -47.900
flat angles C4'-P-C4' energy: -61.027
flat angles P-C4'-P energy: -35.424
tors. eta vs tors. theta energy: -69.994
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -720.897892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.897892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.647892 (E_RNA)
where:
Base-Base interactions energy: -496.369
where: short stacking energy: -226.480
Base-Backbone interact. energy: -0.484
local terms energy: -245.794767
where:
bonds (distance) C4'-P energy: -46.081
bonds (distance) P-C4' energy: -53.989
flat angles C4'-P-C4' energy: -55.328
flat angles P-C4'-P energy: -34.985
tors. eta vs tors. theta energy: -55.412
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -646.703548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.703548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.453548 (E_RNA)
where:
Base-Base interactions energy: -415.265
where: short stacking energy: -217.317
Base-Backbone interact. energy: -0.121
local terms energy: -253.067226
where:
bonds (distance) C4'-P energy: -47.587
bonds (distance) P-C4' energy: -50.639
flat angles C4'-P-C4' energy: -59.975
flat angles P-C4'-P energy: -35.875
tors. eta vs tors. theta energy: -58.990
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -649.170778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.170778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.920778 (E_RNA)
where:
Base-Base interactions energy: -427.236
where: short stacking energy: -207.625
Base-Backbone interact. energy: -1.926
local terms energy: -241.759571
where:
bonds (distance) C4'-P energy: -54.117
bonds (distance) P-C4' energy: -48.593
flat angles C4'-P-C4' energy: -55.858
flat angles P-C4'-P energy: -35.355
tors. eta vs tors. theta energy: -47.836
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -603.075878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.075878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.825878 (E_RNA)
where:
Base-Base interactions energy: -379.905
where: short stacking energy: -194.199
Base-Backbone interact. energy: -2.024
local terms energy: -242.896631
where:
bonds (distance) C4'-P energy: -50.140
bonds (distance) P-C4' energy: -64.086
flat angles C4'-P-C4' energy: -46.828
flat angles P-C4'-P energy: -30.314
tors. eta vs tors. theta energy: -51.528
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -568.610296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.610296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.360296 (E_RNA)
where:
Base-Base interactions energy: -370.401
where: short stacking energy: -185.396
Base-Backbone interact. energy: -0.895
local terms energy: -219.063983
where:
bonds (distance) C4'-P energy: -44.663
bonds (distance) P-C4' energy: -61.557
flat angles C4'-P-C4' energy: -46.319
flat angles P-C4'-P energy: -29.086
tors. eta vs tors. theta energy: -37.439
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -268.386408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.386408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.136408 (E_RNA)
where:
Base-Base interactions energy: -126.706
where: short stacking energy: -88.096
Base-Backbone interact. energy: -0.384
local terms energy: -163.046211
where:
bonds (distance) C4'-P energy: -45.295
bonds (distance) P-C4' energy: -52.078
flat angles C4'-P-C4' energy: -39.537
flat angles P-C4'-P energy: -30.176
tors. eta vs tors. theta energy: 4.040
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -295.914457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.914457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.664457 (E_RNA)
where:
Base-Base interactions energy: -150.047
where: short stacking energy: -97.055
Base-Backbone interact. energy: -0.325
local terms energy: -167.292265
where:
bonds (distance) C4'-P energy: -57.920
bonds (distance) P-C4' energy: -45.214
flat angles C4'-P-C4' energy: -35.592
flat angles P-C4'-P energy: -23.359
tors. eta vs tors. theta energy: -5.206
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -214.865519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.865519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.615519 (E_RNA)
where:
Base-Base interactions energy: -96.255
where: short stacking energy: -81.926
Base-Backbone interact. energy: 2.276
local terms energy: -142.636780
where:
bonds (distance) C4'-P energy: -32.179
bonds (distance) P-C4' energy: -45.604
flat angles C4'-P-C4' energy: -51.357
flat angles P-C4'-P energy: -20.215
tors. eta vs tors. theta energy: 6.717
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -902.980943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.980943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.730943 (E_RNA)
where:
Base-Base interactions energy: -626.877
where: short stacking energy: -272.303
Base-Backbone interact. energy: -1.088
local terms energy: -296.765083
where:
bonds (distance) C4'-P energy: -58.923
bonds (distance) P-C4' energy: -57.832
flat angles C4'-P-C4' energy: -60.585
flat angles P-C4'-P energy: -45.022
tors. eta vs tors. theta energy: -74.402
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -806.352379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.352379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.102379 (E_RNA)
where:
Base-Base interactions energy: -553.694
where: short stacking energy: -234.994
Base-Backbone interact. energy: 0.419
local terms energy: -274.827808
where:
bonds (distance) C4'-P energy: -50.574
bonds (distance) P-C4' energy: -57.293
flat angles C4'-P-C4' energy: -55.315
flat angles P-C4'-P energy: -41.812
tors. eta vs tors. theta energy: -69.834
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -721.501590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.501590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.251590 (E_RNA)
where:
Base-Base interactions energy: -465.556
where: short stacking energy: -223.718
Base-Backbone interact. energy: -0.194
local terms energy: -277.501614
where:
bonds (distance) C4'-P energy: -58.899
bonds (distance) P-C4' energy: -58.288
flat angles C4'-P-C4' energy: -58.587
flat angles P-C4'-P energy: -45.200
tors. eta vs tors. theta energy: -56.528
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -642.135472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.135472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.885472 (E_RNA)
where:
Base-Base interactions energy: -406.696
where: short stacking energy: -209.300
Base-Backbone interact. energy: -1.848
local terms energy: -255.341491
where:
bonds (distance) C4'-P energy: -41.929
bonds (distance) P-C4' energy: -57.624
flat angles C4'-P-C4' energy: -58.412
flat angles P-C4'-P energy: -34.592
tors. eta vs tors. theta energy: -62.785
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -671.663932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.663932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.413932 (E_RNA)
where:
Base-Base interactions energy: -468.589
where: short stacking energy: -225.331
Base-Backbone interact. energy: -0.199
local terms energy: -224.625374
where:
bonds (distance) C4'-P energy: -37.283
bonds (distance) P-C4' energy: -49.987
flat angles C4'-P-C4' energy: -41.518
flat angles P-C4'-P energy: -35.475
tors. eta vs tors. theta energy: -60.362
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -577.378431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.378431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.128431 (E_RNA)
where:
Base-Base interactions energy: -373.971
where: short stacking energy: -172.067
Base-Backbone interact. energy: -0.808
local terms energy: -224.349248
where:
bonds (distance) C4'-P energy: -49.369
bonds (distance) P-C4' energy: -46.926
flat angles C4'-P-C4' energy: -48.219
flat angles P-C4'-P energy: -35.156
tors. eta vs tors. theta energy: -44.679
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -581.025927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.025927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.775927 (E_RNA)
where:
Base-Base interactions energy: -387.740
where: short stacking energy: -164.443
Base-Backbone interact. energy: -1.476
local terms energy: -213.559709
where:
bonds (distance) C4'-P energy: -46.285
bonds (distance) P-C4' energy: -49.556
flat angles C4'-P-C4' energy: -42.242
flat angles P-C4'-P energy: -34.050
tors. eta vs tors. theta energy: -41.427
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -243.979833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.979833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.729833 (E_RNA)
where:
Base-Base interactions energy: -98.464
where: short stacking energy: -90.475
Base-Backbone interact. energy: 0.885
local terms energy: -168.151141
where:
bonds (distance) C4'-P energy: -50.079
bonds (distance) P-C4' energy: -53.289
flat angles C4'-P-C4' energy: -46.568
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: 4.618
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -269.544533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.544533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.294533 (E_RNA)
where:
Base-Base interactions energy: -127.997
where: short stacking energy: -81.297
Base-Backbone interact. energy: -2.613
local terms energy: -160.685164
where:
bonds (distance) C4'-P energy: -39.079
bonds (distance) P-C4' energy: -52.563
flat angles C4'-P-C4' energy: -45.656
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -3.536
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -220.398022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.398022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.148022 (E_RNA)
where:
Base-Base interactions energy: -92.073
where: short stacking energy: -82.263
Base-Backbone interact. energy: -1.720
local terms energy: -148.355045
where:
bonds (distance) C4'-P energy: -43.017
bonds (distance) P-C4' energy: -54.510
flat angles C4'-P-C4' energy: -34.233
flat angles P-C4'-P energy: -5.069
tors. eta vs tors. theta energy: -11.525
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -897.008475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.008475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.758475 (E_RNA)
where:
Base-Base interactions energy: -625.743
where: short stacking energy: -282.364
Base-Backbone interact. energy: -1.113
local terms energy: -291.901914
where:
bonds (distance) C4'-P energy: -57.061
bonds (distance) P-C4' energy: -55.038
flat angles C4'-P-C4' energy: -62.258
flat angles P-C4'-P energy: -34.733
tors. eta vs tors. theta energy: -82.811
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -793.569131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.569131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.319131 (E_RNA)
where:
Base-Base interactions energy: -544.912
where: short stacking energy: -266.604
Base-Backbone interact. energy: 1.966
local terms energy: -272.372751
where:
bonds (distance) C4'-P energy: -48.978
bonds (distance) P-C4' energy: -57.998
flat angles C4'-P-C4' energy: -64.957
flat angles P-C4'-P energy: -34.114
tors. eta vs tors. theta energy: -66.326
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -725.374202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.374202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.124202 (E_RNA)
where:
Base-Base interactions energy: -476.287
where: short stacking energy: -221.317
Base-Backbone interact. energy: -0.394
local terms energy: -270.443592
where:
bonds (distance) C4'-P energy: -56.280
bonds (distance) P-C4' energy: -60.660
flat angles C4'-P-C4' energy: -55.594
flat angles P-C4'-P energy: -39.987
tors. eta vs tors. theta energy: -57.922
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -714.339773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.339773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.089773 (E_RNA)
where:
Base-Base interactions energy: -478.372
where: short stacking energy: -227.679
Base-Backbone interact. energy: -0.805
local terms energy: -256.913040
where:
bonds (distance) C4'-P energy: -53.559
bonds (distance) P-C4' energy: -50.653
flat angles C4'-P-C4' energy: -56.725
flat angles P-C4'-P energy: -35.929
tors. eta vs tors. theta energy: -60.047
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -632.018356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.018356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.768356 (E_RNA)
where:
Base-Base interactions energy: -414.059
where: short stacking energy: -206.097
Base-Backbone interact. energy: -0.945
local terms energy: -238.763680
where:
bonds (distance) C4'-P energy: -54.512
bonds (distance) P-C4' energy: -54.513
flat angles C4'-P-C4' energy: -36.438
flat angles P-C4'-P energy: -31.551
tors. eta vs tors. theta energy: -61.750
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -644.323905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.323905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.073905 (E_RNA)
where:
Base-Base interactions energy: -449.999
where: short stacking energy: -203.226
Base-Backbone interact. energy: -0.967
local terms energy: -215.107549
where:
bonds (distance) C4'-P energy: -28.582
bonds (distance) P-C4' energy: -46.880
flat angles C4'-P-C4' energy: -58.976
flat angles P-C4'-P energy: -32.135
tors. eta vs tors. theta energy: -48.534
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -546.549170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.549170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.299170 (E_RNA)
where:
Base-Base interactions energy: -346.799
where: short stacking energy: -183.490
Base-Backbone interact. energy: 1.001
local terms energy: -222.501261
where:
bonds (distance) C4'-P energy: -51.687
bonds (distance) P-C4' energy: -38.104
flat angles C4'-P-C4' energy: -49.814
flat angles P-C4'-P energy: -46.900
tors. eta vs tors. theta energy: -35.996
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -262.403150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.403150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.153150 (E_RNA)
where:
Base-Base interactions energy: -113.305
where: short stacking energy: -75.316
Base-Backbone interact. energy: -1.457
local terms energy: -169.391104
where:
bonds (distance) C4'-P energy: -47.685
bonds (distance) P-C4' energy: -57.823
flat angles C4'-P-C4' energy: -37.988
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -1.322
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -300.521519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.521519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.271519 (E_RNA)
where:
Base-Base interactions energy: -169.238
where: short stacking energy: -101.789
Base-Backbone interact. energy: 1.025
local terms energy: -154.058311
where:
bonds (distance) C4'-P energy: -48.628
bonds (distance) P-C4' energy: -51.324
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -23.530
tors. eta vs tors. theta energy: 1.842
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -228.230943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.230943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.980943 (E_RNA)
where:
Base-Base interactions energy: -97.694
where: short stacking energy: -75.533
Base-Backbone interact. energy: -1.508
local terms energy: -150.778829
where:
bonds (distance) C4'-P energy: -37.175
bonds (distance) P-C4' energy: -39.308
flat angles C4'-P-C4' energy: -35.820
flat angles P-C4'-P energy: -30.036
tors. eta vs tors. theta energy: -8.441
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -894.557636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.557636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.307636 (E_RNA)
where:
Base-Base interactions energy: -634.273
where: short stacking energy: -279.504
Base-Backbone interact. energy: -1.797
local terms energy: -280.237835
where:
bonds (distance) C4'-P energy: -48.986
bonds (distance) P-C4' energy: -43.891
flat angles C4'-P-C4' energy: -67.175
flat angles P-C4'-P energy: -43.658
tors. eta vs tors. theta energy: -76.528
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -778.406013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.406013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.156013 (E_RNA)
where:
Base-Base interactions energy: -529.619
where: short stacking energy: -252.959
Base-Backbone interact. energy: -2.776
local terms energy: -267.761423
where:
bonds (distance) C4'-P energy: -52.355
bonds (distance) P-C4' energy: -47.255
flat angles C4'-P-C4' energy: -58.033
flat angles P-C4'-P energy: -45.778
tors. eta vs tors. theta energy: -64.340
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -728.042075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.042075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.792075 (E_RNA)
where:
Base-Base interactions energy: -505.024
where: short stacking energy: -213.949
Base-Backbone interact. energy: -0.551
local terms energy: -244.217366
where:
bonds (distance) C4'-P energy: -50.568
bonds (distance) P-C4' energy: -50.738
flat angles C4'-P-C4' energy: -50.356
flat angles P-C4'-P energy: -40.063
tors. eta vs tors. theta energy: -52.493
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -723.911951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.911951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.661951 (E_RNA)
where:
Base-Base interactions energy: -467.891
where: short stacking energy: -229.656
Base-Backbone interact. energy: -0.069
local terms energy: -277.701975
where:
bonds (distance) C4'-P energy: -55.115
bonds (distance) P-C4' energy: -53.697
flat angles C4'-P-C4' energy: -59.662
flat angles P-C4'-P energy: -39.293
tors. eta vs tors. theta energy: -69.934
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -652.517686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.517686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.267686 (E_RNA)
where:
Base-Base interactions energy: -446.588
where: short stacking energy: -212.549
Base-Backbone interact. energy: 1.675
local terms energy: -229.354900
where:
bonds (distance) C4'-P energy: -41.587
bonds (distance) P-C4' energy: -52.731
flat angles C4'-P-C4' energy: -53.818
flat angles P-C4'-P energy: -32.863
tors. eta vs tors. theta energy: -48.356
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -618.449500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.449500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.199500 (E_RNA)
where:
Base-Base interactions energy: -417.859
where: short stacking energy: -190.652
Base-Backbone interact. energy: 0.294
local terms energy: -222.633978
where:
bonds (distance) C4'-P energy: -52.437
bonds (distance) P-C4' energy: -43.293
flat angles C4'-P-C4' energy: -51.577
flat angles P-C4'-P energy: -33.277
tors. eta vs tors. theta energy: -42.051
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -559.065415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.065415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.815415 (E_RNA)
where:
Base-Base interactions energy: -353.040
where: short stacking energy: -189.697
Base-Backbone interact. energy: -0.810
local terms energy: -226.965426
where:
bonds (distance) C4'-P energy: -46.717
bonds (distance) P-C4' energy: -56.398
flat angles C4'-P-C4' energy: -50.432
flat angles P-C4'-P energy: -28.142
tors. eta vs tors. theta energy: -45.277
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -266.961143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.961143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.711143 (E_RNA)
where:
Base-Base interactions energy: -109.087
where: short stacking energy: -95.177
Base-Backbone interact. energy: 1.503
local terms energy: -181.126900
where:
bonds (distance) C4'-P energy: -45.790
bonds (distance) P-C4' energy: -43.629
flat angles C4'-P-C4' energy: -52.377
flat angles P-C4'-P energy: -30.662
tors. eta vs tors. theta energy: -8.669
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -240.784548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.784548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.534548 (E_RNA)
where:
Base-Base interactions energy: -120.632
where: short stacking energy: -70.863
Base-Backbone interact. energy: -2.299
local terms energy: -139.603473
where:
bonds (distance) C4'-P energy: -38.398
bonds (distance) P-C4' energy: -45.916
flat angles C4'-P-C4' energy: -46.466
flat angles P-C4'-P energy: -11.939
tors. eta vs tors. theta energy: 3.115
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -205.747842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.747842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.497842 (E_RNA)
where:
Base-Base interactions energy: -89.303
where: short stacking energy: -62.295
Base-Backbone interact. energy: 0.682
local terms energy: -138.877082
where:
bonds (distance) C4'-P energy: -41.759
bonds (distance) P-C4' energy: -55.256
flat angles C4'-P-C4' energy: -36.683
flat angles P-C4'-P energy: -15.689
tors. eta vs tors. theta energy: 10.509
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -905.865948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.865948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.615948 (E_RNA)
where:
Base-Base interactions energy: -632.962
where: short stacking energy: -269.817
Base-Backbone interact. energy: -2.527
local terms energy: -292.127126
where:
bonds (distance) C4'-P energy: -54.872
bonds (distance) P-C4' energy: -52.182
flat angles C4'-P-C4' energy: -60.627
flat angles P-C4'-P energy: -38.116
tors. eta vs tors. theta energy: -86.330
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -765.439045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.439045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.189045 (E_RNA)
where:
Base-Base interactions energy: -514.054
where: short stacking energy: -229.971
Base-Backbone interact. energy: -1.146
local terms energy: -271.989084
where:
bonds (distance) C4'-P energy: -55.976
bonds (distance) P-C4' energy: -56.528
flat angles C4'-P-C4' energy: -63.948
flat angles P-C4'-P energy: -40.419
tors. eta vs tors. theta energy: -55.118
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -758.417482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.417482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.167482 (E_RNA)
where:
Base-Base interactions energy: -506.734
where: short stacking energy: -231.670
Base-Backbone interact. energy: 1.146
local terms energy: -274.579502
where:
bonds (distance) C4'-P energy: -61.566
bonds (distance) P-C4' energy: -57.618
flat angles C4'-P-C4' energy: -59.988
flat angles P-C4'-P energy: -36.848
tors. eta vs tors. theta energy: -58.560
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -653.614265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.614265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.364265 (E_RNA)
where:
Base-Base interactions energy: -438.479
where: short stacking energy: -212.701
Base-Backbone interact. energy: -1.426
local terms energy: -235.459339
where:
bonds (distance) C4'-P energy: -48.186
bonds (distance) P-C4' energy: -62.444
flat angles C4'-P-C4' energy: -46.853
flat angles P-C4'-P energy: -32.606
tors. eta vs tors. theta energy: -45.371
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -661.468445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.468445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.218445 (E_RNA)
where:
Base-Base interactions energy: -434.088
where: short stacking energy: -210.873
Base-Backbone interact. energy: -1.573
local terms energy: -247.557842
where:
bonds (distance) C4'-P energy: -48.940
bonds (distance) P-C4' energy: -43.920
flat angles C4'-P-C4' energy: -56.390
flat angles P-C4'-P energy: -41.867
tors. eta vs tors. theta energy: -56.440
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -576.456394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.456394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.206394 (E_RNA)
where:
Base-Base interactions energy: -381.249
where: short stacking energy: -179.690
Base-Backbone interact. energy: -0.903
local terms energy: -216.054718
where:
bonds (distance) C4'-P energy: -49.476
bonds (distance) P-C4' energy: -52.758
flat angles C4'-P-C4' energy: -47.332
flat angles P-C4'-P energy: -31.960
tors. eta vs tors. theta energy: -34.529
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -600.750110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.500110 (E_RNA)
where:
Base-Base interactions energy: -397.958
where: short stacking energy: -173.331
Base-Backbone interact. energy: -1.672
local terms energy: -222.870058
where:
bonds (distance) C4'-P energy: -45.808
bonds (distance) P-C4' energy: -48.768
flat angles C4'-P-C4' energy: -46.431
flat angles P-C4'-P energy: -37.041
tors. eta vs tors. theta energy: -44.821
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -313.239370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.239370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.989370 (E_RNA)
where:
Base-Base interactions energy: -145.090
where: short stacking energy: -97.168
Base-Backbone interact. energy: -0.479
local terms energy: -189.420278
where:
bonds (distance) C4'-P energy: -45.639
bonds (distance) P-C4' energy: -57.507
flat angles C4'-P-C4' energy: -48.350
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -15.596
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -314.113497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.113497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.863497 (E_RNA)
where:
Base-Base interactions energy: -162.098
where: short stacking energy: -105.866
Base-Backbone interact. energy: 0.265
local terms energy: -174.030966
where:
bonds (distance) C4'-P energy: -42.466
bonds (distance) P-C4' energy: -40.999
flat angles C4'-P-C4' energy: -46.943
flat angles P-C4'-P energy: -31.591
tors. eta vs tors. theta energy: -12.032
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -218.930037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.930037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.680037 (E_RNA)
where:
Base-Base interactions energy: -89.247
where: short stacking energy: -83.759
Base-Backbone interact. energy: -1.356
local terms energy: -150.077036
where:
bonds (distance) C4'-P energy: -52.457
bonds (distance) P-C4' energy: -53.757
flat angles C4'-P-C4' energy: -26.282
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: 4.470
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -901.478030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.478030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.228030 (E_RNA)
where:
Base-Base interactions energy: -629.148
where: short stacking energy: -301.916
Base-Backbone interact. energy: -0.924
local terms energy: -293.155892
where:
bonds (distance) C4'-P energy: -53.538
bonds (distance) P-C4' energy: -47.325
flat angles C4'-P-C4' energy: -63.893
flat angles P-C4'-P energy: -43.921
tors. eta vs tors. theta energy: -84.478
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -794.685781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.685781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.435781 (E_RNA)
where:
Base-Base interactions energy: -555.159
where: short stacking energy: -238.828
Base-Backbone interact. energy: -2.236
local terms energy: -259.040585
where:
bonds (distance) C4'-P energy: -50.525
bonds (distance) P-C4' energy: -58.278
flat angles C4'-P-C4' energy: -51.494
flat angles P-C4'-P energy: -31.542
tors. eta vs tors. theta energy: -67.202
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -762.427116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.427116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.177116 (E_RNA)
where:
Base-Base interactions energy: -530.867
where: short stacking energy: -233.331
Base-Backbone interact. energy: -1.332
local terms energy: -251.978114
where:
bonds (distance) C4'-P energy: -52.539
bonds (distance) P-C4' energy: -51.369
flat angles C4'-P-C4' energy: -62.182
flat angles P-C4'-P energy: -29.950
tors. eta vs tors. theta energy: -55.939
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -696.204113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.204113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.954113 (E_RNA)
where:
Base-Base interactions energy: -455.460
where: short stacking energy: -218.182
Base-Backbone interact. energy: 1.458
local terms energy: -263.952349
where:
bonds (distance) C4'-P energy: -55.005
bonds (distance) P-C4' energy: -59.667
flat angles C4'-P-C4' energy: -60.594
flat angles P-C4'-P energy: -37.994
tors. eta vs tors. theta energy: -50.692
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -667.143351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.143351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.893351 (E_RNA)
where:
Base-Base interactions energy: -444.244
where: short stacking energy: -216.752
Base-Backbone interact. energy: -0.670
local terms energy: -243.979966
where:
bonds (distance) C4'-P energy: -44.690
bonds (distance) P-C4' energy: -57.112
flat angles C4'-P-C4' energy: -58.655
flat angles P-C4'-P energy: -30.123
tors. eta vs tors. theta energy: -53.400
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -576.127842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.127842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.877842 (E_RNA)
where:
Base-Base interactions energy: -369.965
where: short stacking energy: -195.738
Base-Backbone interact. energy: -0.803
local terms energy: -227.109177
where:
bonds (distance) C4'-P energy: -43.729
bonds (distance) P-C4' energy: -55.268
flat angles C4'-P-C4' energy: -46.740
flat angles P-C4'-P energy: -36.321
tors. eta vs tors. theta energy: -45.051
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -609.336002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.336002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.086002 (E_RNA)
where:
Base-Base interactions energy: -408.942
where: short stacking energy: -184.471
Base-Backbone interact. energy: -0.574
local terms energy: -221.570299
where:
bonds (distance) C4'-P energy: -38.289
bonds (distance) P-C4' energy: -41.994
flat angles C4'-P-C4' energy: -54.767
flat angles P-C4'-P energy: -43.113
tors. eta vs tors. theta energy: -43.407
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -321.285562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.285562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.035562 (E_RNA)
where:
Base-Base interactions energy: -177.350
where: short stacking energy: -109.410
Base-Backbone interact. energy: -0.244
local terms energy: -165.441201
where:
bonds (distance) C4'-P energy: -40.999
bonds (distance) P-C4' energy: -60.097
flat angles C4'-P-C4' energy: -50.336
flat angles P-C4'-P energy: -13.403
tors. eta vs tors. theta energy: -0.606
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -318.891911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.891911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.641911 (E_RNA)
where:
Base-Base interactions energy: -168.591
where: short stacking energy: -110.144
Base-Backbone interact. energy: 0.626
local terms energy: -172.676316
where:
bonds (distance) C4'-P energy: -34.438
bonds (distance) P-C4' energy: -54.184
flat angles C4'-P-C4' energy: -39.485
flat angles P-C4'-P energy: -30.469
tors. eta vs tors. theta energy: -14.100
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -218.939625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.939625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.689625 (E_RNA)
where:
Base-Base interactions energy: -79.023
where: short stacking energy: -62.114
Base-Backbone interact. energy: -0.739
local terms energy: -160.927856
where:
bonds (distance) C4'-P energy: -52.460
bonds (distance) P-C4' energy: -46.766
flat angles C4'-P-C4' energy: -38.439
flat angles P-C4'-P energy: -29.008
tors. eta vs tors. theta energy: 5.746
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -886.575851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.575851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.325851 (E_RNA)
where:
Base-Base interactions energy: -619.571
where: short stacking energy: -261.223
Base-Backbone interact. energy: -1.933
local terms energy: -286.822278
where:
bonds (distance) C4'-P energy: -59.696
bonds (distance) P-C4' energy: -47.871
flat angles C4'-P-C4' energy: -60.379
flat angles P-C4'-P energy: -43.893
tors. eta vs tors. theta energy: -74.984
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -824.469096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.469096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.219096 (E_RNA)
where:
Base-Base interactions energy: -567.411
where: short stacking energy: -258.173
Base-Backbone interact. energy: -0.592
local terms energy: -278.215346
where:
bonds (distance) C4'-P energy: -48.175
bonds (distance) P-C4' energy: -57.513
flat angles C4'-P-C4' energy: -62.188
flat angles P-C4'-P energy: -44.791
tors. eta vs tors. theta energy: -65.548
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -775.741930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.741930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.491930 (E_RNA)
where:
Base-Base interactions energy: -527.197
where: short stacking energy: -246.971
Base-Backbone interact. energy: -1.794
local terms energy: -268.500934
where:
bonds (distance) C4'-P energy: -51.164
bonds (distance) P-C4' energy: -56.334
flat angles C4'-P-C4' energy: -57.896
flat angles P-C4'-P energy: -37.684
tors. eta vs tors. theta energy: -65.424
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -693.533357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.533357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.283357 (E_RNA)
where:
Base-Base interactions energy: -474.003
where: short stacking energy: -233.374
Base-Backbone interact. energy: 0.778
local terms energy: -242.057926
where:
bonds (distance) C4'-P energy: -33.627
bonds (distance) P-C4' energy: -52.033
flat angles C4'-P-C4' energy: -62.294
flat angles P-C4'-P energy: -35.279
tors. eta vs tors. theta energy: -58.824
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -652.013196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.013196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.763196 (E_RNA)
where:
Base-Base interactions energy: -425.175
where: short stacking energy: -197.076
Base-Backbone interact. energy: -0.878
local terms energy: -247.709561
where:
bonds (distance) C4'-P energy: -47.338
bonds (distance) P-C4' energy: -50.368
flat angles C4'-P-C4' energy: -53.657
flat angles P-C4'-P energy: -39.539
tors. eta vs tors. theta energy: -56.808
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -613.865606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.865606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.615606 (E_RNA)
where:
Base-Base interactions energy: -438.220
where: short stacking energy: -201.804
Base-Backbone interact. energy: 0.177
local terms energy: -197.572406
where:
bonds (distance) C4'-P energy: -50.750
bonds (distance) P-C4' energy: -33.225
flat angles C4'-P-C4' energy: -49.294
flat angles P-C4'-P energy: -27.584
tors. eta vs tors. theta energy: -36.720
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -537.990319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.990319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.740319 (E_RNA)
where:
Base-Base interactions energy: -346.159
where: short stacking energy: -179.690
Base-Backbone interact. energy: -0.403
local terms energy: -213.179010
where:
bonds (distance) C4'-P energy: -55.111
bonds (distance) P-C4' energy: -44.801
flat angles C4'-P-C4' energy: -50.613
flat angles P-C4'-P energy: -29.830
tors. eta vs tors. theta energy: -32.824
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -332.123335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.123335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.873335 (E_RNA)
where:
Base-Base interactions energy: -184.553
where: short stacking energy: -109.122
Base-Backbone interact. energy: -0.706
local terms energy: -168.614977
where:
bonds (distance) C4'-P energy: -37.588
bonds (distance) P-C4' energy: -51.500
flat angles C4'-P-C4' energy: -44.683
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -12.442
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -270.441615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.441615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.191615 (E_RNA)
where:
Base-Base interactions energy: -129.802
where: short stacking energy: -79.572
Base-Backbone interact. energy: -0.824
local terms energy: -161.565722
where:
bonds (distance) C4'-P energy: -47.369
bonds (distance) P-C4' energy: -48.246
flat angles C4'-P-C4' energy: -36.178
flat angles P-C4'-P energy: -26.349
tors. eta vs tors. theta energy: -3.424
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -215.413114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.413114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.163114 (E_RNA)
where:
Base-Base interactions energy: -70.496
where: short stacking energy: -56.833
Base-Backbone interact. energy: 0.568
local terms energy: -167.234292
where:
bonds (distance) C4'-P energy: -39.690
bonds (distance) P-C4' energy: -53.565
flat angles C4'-P-C4' energy: -40.369
flat angles P-C4'-P energy: -40.489
tors. eta vs tors. theta energy: 6.879
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -901.436171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.436171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.186171 (E_RNA)
where:
Base-Base interactions energy: -632.242
where: short stacking energy: -286.102
Base-Backbone interact. energy: -1.292
local terms energy: -289.651662
where:
bonds (distance) C4'-P energy: -54.075
bonds (distance) P-C4' energy: -53.025
flat angles C4'-P-C4' energy: -62.292
flat angles P-C4'-P energy: -36.780
tors. eta vs tors. theta energy: -83.480
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -804.329818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.329818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.079818 (E_RNA)
where:
Base-Base interactions energy: -567.165
where: short stacking energy: -232.738
Base-Backbone interact. energy: -0.396
local terms energy: -258.519582
where:
bonds (distance) C4'-P energy: -55.447
bonds (distance) P-C4' energy: -52.492
flat angles C4'-P-C4' energy: -58.824
flat angles P-C4'-P energy: -29.649
tors. eta vs tors. theta energy: -62.107
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -793.202709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.202709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.952709 (E_RNA)
where:
Base-Base interactions energy: -547.209
where: short stacking energy: -245.148
Base-Backbone interact. energy: -1.613
local terms energy: -266.131046
where:
bonds (distance) C4'-P energy: -50.648
bonds (distance) P-C4' energy: -54.973
flat angles C4'-P-C4' energy: -56.538
flat angles P-C4'-P energy: -37.336
tors. eta vs tors. theta energy: -66.636
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -647.169599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.169599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.919599 (E_RNA)
where:
Base-Base interactions energy: -413.147
where: short stacking energy: -206.513
Base-Backbone interact. energy: -0.717
local terms energy: -255.055225
where:
bonds (distance) C4'-P energy: -48.261
bonds (distance) P-C4' energy: -47.150
flat angles C4'-P-C4' energy: -56.852
flat angles P-C4'-P energy: -43.640
tors. eta vs tors. theta energy: -59.152
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -642.856828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.856828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.606828 (E_RNA)
where:
Base-Base interactions energy: -420.253
where: short stacking energy: -203.174
Base-Backbone interact. energy: 0.437
local terms energy: -244.791044
where:
bonds (distance) C4'-P energy: -51.689
bonds (distance) P-C4' energy: -53.263
flat angles C4'-P-C4' energy: -56.271
flat angles P-C4'-P energy: -34.386
tors. eta vs tors. theta energy: -49.183
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -609.754383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.754383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.504383 (E_RNA)
where:
Base-Base interactions energy: -411.408
where: short stacking energy: -189.490
Base-Backbone interact. energy: -0.637
local terms energy: -219.459099
where:
bonds (distance) C4'-P energy: -49.874
bonds (distance) P-C4' energy: -48.965
flat angles C4'-P-C4' energy: -54.996
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -43.382
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -534.521263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.521263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.271263 (E_RNA)
where:
Base-Base interactions energy: -338.123
where: short stacking energy: -167.988
Base-Backbone interact. energy: 0.130
local terms energy: -218.278486
where:
bonds (distance) C4'-P energy: -49.798
bonds (distance) P-C4' energy: -45.698
flat angles C4'-P-C4' energy: -53.639
flat angles P-C4'-P energy: -37.462
tors. eta vs tors. theta energy: -31.683
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -326.395205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.395205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.145205 (E_RNA)
where:
Base-Base interactions energy: -173.347
where: short stacking energy: -109.003
Base-Backbone interact. energy: -1.375
local terms energy: -173.422801
where:
bonds (distance) C4'-P energy: -51.336
bonds (distance) P-C4' energy: -34.057
flat angles C4'-P-C4' energy: -50.220
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -12.064
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -246.957102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.957102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.707102 (E_RNA)
where:
Base-Base interactions energy: -121.280
where: short stacking energy: -74.086
Base-Backbone interact. energy: 1.178
local terms energy: -148.604764
where:
bonds (distance) C4'-P energy: -33.081
bonds (distance) P-C4' energy: -51.256
flat angles C4'-P-C4' energy: -40.595
flat angles P-C4'-P energy: -32.965
tors. eta vs tors. theta energy: 9.292
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -226.077244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.077244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.827244 (E_RNA)
where:
Base-Base interactions energy: -95.455
where: short stacking energy: -73.735
Base-Backbone interact. energy: 0.278
local terms energy: -152.650329
where:
bonds (distance) C4'-P energy: -39.517
bonds (distance) P-C4' energy: -52.052
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -28.521
tors. eta vs tors. theta energy: 1.551
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -897.851711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.851711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.601711 (E_RNA)
where:
Base-Base interactions energy: -622.007
where: short stacking energy: -268.326
Base-Backbone interact. energy: -0.851
local terms energy: -296.742914
where:
bonds (distance) C4'-P energy: -58.260
bonds (distance) P-C4' energy: -52.546
flat angles C4'-P-C4' energy: -62.930
flat angles P-C4'-P energy: -41.616
tors. eta vs tors. theta energy: -81.390
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -808.015813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.015813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.765813 (E_RNA)
where:
Base-Base interactions energy: -550.201
where: short stacking energy: -247.744
Base-Backbone interact. energy: -0.906
local terms energy: -278.657881
where:
bonds (distance) C4'-P energy: -53.794
bonds (distance) P-C4' energy: -50.289
flat angles C4'-P-C4' energy: -59.688
flat angles P-C4'-P energy: -49.645
tors. eta vs tors. theta energy: -65.241
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -790.078911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.078911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.828911 (E_RNA)
where:
Base-Base interactions energy: -556.789
where: short stacking energy: -233.026
Base-Backbone interact. energy: -0.567
local terms energy: -254.472848
where:
bonds (distance) C4'-P energy: -41.355
bonds (distance) P-C4' energy: -52.571
flat angles C4'-P-C4' energy: -56.288
flat angles P-C4'-P energy: -39.487
tors. eta vs tors. theta energy: -64.771
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -685.204681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.204681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.954681 (E_RNA)
where:
Base-Base interactions energy: -456.975
where: short stacking energy: -238.246
Base-Backbone interact. energy: -0.742
local terms energy: -249.237722
where:
bonds (distance) C4'-P energy: -45.679
bonds (distance) P-C4' energy: -49.433
flat angles C4'-P-C4' energy: -54.060
flat angles P-C4'-P energy: -35.073
tors. eta vs tors. theta energy: -64.993
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -636.999643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.999643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.749643 (E_RNA)
where:
Base-Base interactions energy: -413.131
where: short stacking energy: -194.001
Base-Backbone interact. energy: -0.594
local terms energy: -245.024562
where:
bonds (distance) C4'-P energy: -58.227
bonds (distance) P-C4' energy: -48.700
flat angles C4'-P-C4' energy: -58.292
flat angles P-C4'-P energy: -26.514
tors. eta vs tors. theta energy: -53.291
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -632.301379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.301379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.051379 (E_RNA)
where:
Base-Base interactions energy: -412.952
where: short stacking energy: -197.234
Base-Backbone interact. energy: -1.359
local terms energy: -239.740656
where:
bonds (distance) C4'-P energy: -52.551
bonds (distance) P-C4' energy: -33.212
flat angles C4'-P-C4' energy: -54.517
flat angles P-C4'-P energy: -42.704
tors. eta vs tors. theta energy: -56.756
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -553.022877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.022877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.772877 (E_RNA)
where:
Base-Base interactions energy: -350.663
where: short stacking energy: -187.156
Base-Backbone interact. energy: 0.060
local terms energy: -224.170342
where:
bonds (distance) C4'-P energy: -49.922
bonds (distance) P-C4' energy: -40.602
flat angles C4'-P-C4' energy: -66.435
flat angles P-C4'-P energy: -34.224
tors. eta vs tors. theta energy: -32.987
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -330.816074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.816074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.566074 (E_RNA)
where:
Base-Base interactions energy: -173.379
where: short stacking energy: -111.745
Base-Backbone interact. energy: 0.872
local terms energy: -180.059343
where:
bonds (distance) C4'-P energy: -42.232
bonds (distance) P-C4' energy: -53.573
flat angles C4'-P-C4' energy: -43.809
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -14.109
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -234.264202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.264202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.014202 (E_RNA)
where:
Base-Base interactions energy: -94.256
where: short stacking energy: -45.556
Base-Backbone interact. energy: -2.137
local terms energy: -159.621159
where:
bonds (distance) C4'-P energy: -54.960
bonds (distance) P-C4' energy: -52.661
flat angles C4'-P-C4' energy: -38.172
flat angles P-C4'-P energy: -26.325
tors. eta vs tors. theta energy: 12.498
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -235.243965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.243965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.993965 (E_RNA)
where:
Base-Base interactions energy: -93.278
where: short stacking energy: -74.138
Base-Backbone interact. energy: -0.411
local terms energy: -163.304568
where:
bonds (distance) C4'-P energy: -50.006
bonds (distance) P-C4' energy: -48.504
flat angles C4'-P-C4' energy: -40.264
flat angles P-C4'-P energy: -31.082
tors. eta vs tors. theta energy: 6.551
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -890.463137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.463137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.213137 (E_RNA)
where:
Base-Base interactions energy: -613.517
where: short stacking energy: -271.806
Base-Backbone interact. energy: -1.777
local terms energy: -296.919269
where:
bonds (distance) C4'-P energy: -56.709
bonds (distance) P-C4' energy: -57.631
flat angles C4'-P-C4' energy: -59.805
flat angles P-C4'-P energy: -40.917
tors. eta vs tors. theta energy: -81.857
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -808.930540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.930540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.680540 (E_RNA)
where:
Base-Base interactions energy: -552.161
where: short stacking energy: -236.524
Base-Backbone interact. energy: -2.010
local terms energy: -276.509028
where:
bonds (distance) C4'-P energy: -50.400
bonds (distance) P-C4' energy: -58.270
flat angles C4'-P-C4' energy: -51.902
flat angles P-C4'-P energy: -43.045
tors. eta vs tors. theta energy: -72.892
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -799.821264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.821264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.571264 (E_RNA)
where:
Base-Base interactions energy: -551.870
where: short stacking energy: -238.412
Base-Backbone interact. energy: -1.457
local terms energy: -268.244471
where:
bonds (distance) C4'-P energy: -60.143
bonds (distance) P-C4' energy: -51.880
flat angles C4'-P-C4' energy: -55.902
flat angles P-C4'-P energy: -40.840
tors. eta vs tors. theta energy: -59.479
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -646.430862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.430862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.180862 (E_RNA)
where:
Base-Base interactions energy: -415.115
where: short stacking energy: -216.527
Base-Backbone interact. energy: -0.237
local terms energy: -252.828491
where:
bonds (distance) C4'-P energy: -53.681
bonds (distance) P-C4' energy: -45.650
flat angles C4'-P-C4' energy: -59.037
flat angles P-C4'-P energy: -37.814
tors. eta vs tors. theta energy: -56.646
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -648.447338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.447338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.197338 (E_RNA)
where:
Base-Base interactions energy: -425.619
where: short stacking energy: -193.715
Base-Backbone interact. energy: -0.711
local terms energy: -243.867080
where:
bonds (distance) C4'-P energy: -53.431
bonds (distance) P-C4' energy: -57.111
flat angles C4'-P-C4' energy: -50.207
flat angles P-C4'-P energy: -31.484
tors. eta vs tors. theta energy: -51.633
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -639.459543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.459543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.209543 (E_RNA)
where:
Base-Base interactions energy: -435.695
where: short stacking energy: -197.856
Base-Backbone interact. energy: -0.681
local terms energy: -224.833616
where:
bonds (distance) C4'-P energy: -48.161
bonds (distance) P-C4' energy: -53.490
flat angles C4'-P-C4' energy: -56.753
flat angles P-C4'-P energy: -33.929
tors. eta vs tors. theta energy: -32.501
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -539.608376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.608376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.358376 (E_RNA)
where:
Base-Base interactions energy: -351.927
where: short stacking energy: -195.733
Base-Backbone interact. energy: 1.019
local terms energy: -210.450493
where:
bonds (distance) C4'-P energy: -35.354
bonds (distance) P-C4' energy: -47.298
flat angles C4'-P-C4' energy: -50.844
flat angles P-C4'-P energy: -29.109
tors. eta vs tors. theta energy: -47.846
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -350.037917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.037917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.787917 (E_RNA)
where:
Base-Base interactions energy: -189.542
where: short stacking energy: -114.476
Base-Backbone interact. energy: -0.291
local terms energy: -181.954196
where:
bonds (distance) C4'-P energy: -51.075
bonds (distance) P-C4' energy: -51.282
flat angles C4'-P-C4' energy: -48.777
flat angles P-C4'-P energy: -18.286
tors. eta vs tors. theta energy: -12.534
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -254.739824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.739824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.489824 (E_RNA)
where:
Base-Base interactions energy: -103.640
where: short stacking energy: -85.363
Base-Backbone interact. energy: -0.465
local terms energy: -172.384265
where:
bonds (distance) C4'-P energy: -57.279
bonds (distance) P-C4' energy: -40.082
flat angles C4'-P-C4' energy: -46.224
flat angles P-C4'-P energy: -25.684
tors. eta vs tors. theta energy: -3.115
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -211.673395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.673395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.423395 (E_RNA)
where:
Base-Base interactions energy: -72.304
where: short stacking energy: -61.301
Base-Backbone interact. energy: 2.272
local terms energy: -163.391274
where:
bonds (distance) C4'-P energy: -50.008
bonds (distance) P-C4' energy: -55.715
flat angles C4'-P-C4' energy: -44.228
flat angles P-C4'-P energy: -20.241
tors. eta vs tors. theta energy: 6.800
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -885.623915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.623915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.373915 (E_RNA)
where:
Base-Base interactions energy: -596.951
where: short stacking energy: -275.623
Base-Backbone interact. energy: -0.640
local terms energy: -309.783550
where:
bonds (distance) C4'-P energy: -59.040
bonds (distance) P-C4' energy: -61.777
flat angles C4'-P-C4' energy: -64.005
flat angles P-C4'-P energy: -42.521
tors. eta vs tors. theta energy: -82.439
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -787.191509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.191509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.941509 (E_RNA)
where:
Base-Base interactions energy: -530.537
where: short stacking energy: -252.578
Base-Backbone interact. energy: -1.625
local terms energy: -276.779451
where:
bonds (distance) C4'-P energy: -59.400
bonds (distance) P-C4' energy: -48.124
flat angles C4'-P-C4' energy: -56.219
flat angles P-C4'-P energy: -39.567
tors. eta vs tors. theta energy: -73.469
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -782.995198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.995198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.745198 (E_RNA)
where:
Base-Base interactions energy: -539.708
where: short stacking energy: -226.378
Base-Backbone interact. energy: -0.554
local terms energy: -264.484059
where:
bonds (distance) C4'-P energy: -48.421
bonds (distance) P-C4' energy: -55.139
flat angles C4'-P-C4' energy: -57.147
flat angles P-C4'-P energy: -39.377
tors. eta vs tors. theta energy: -64.399
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -618.391030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.391030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.141030 (E_RNA)
where:
Base-Base interactions energy: -407.175
where: short stacking energy: -205.975
Base-Backbone interact. energy: 1.390
local terms energy: -234.356348
where:
bonds (distance) C4'-P energy: -55.711
bonds (distance) P-C4' energy: -48.783
flat angles C4'-P-C4' energy: -51.308
flat angles P-C4'-P energy: -38.538
tors. eta vs tors. theta energy: -40.016
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -624.349331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.349331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.099331 (E_RNA)
where:
Base-Base interactions energy: -420.218
where: short stacking energy: -221.497
Base-Backbone interact. energy: -1.255
local terms energy: -224.626930
where:
bonds (distance) C4'-P energy: -45.323
bonds (distance) P-C4' energy: -49.699
flat angles C4'-P-C4' energy: -56.040
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -53.329
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -638.246254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.246254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.996254 (E_RNA)
where:
Base-Base interactions energy: -424.226
where: short stacking energy: -188.053
Base-Backbone interact. energy: -0.398
local terms energy: -235.372135
where:
bonds (distance) C4'-P energy: -53.693
bonds (distance) P-C4' energy: -51.483
flat angles C4'-P-C4' energy: -57.397
flat angles P-C4'-P energy: -33.701
tors. eta vs tors. theta energy: -39.098
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -567.597848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.597848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.347848 (E_RNA)
where:
Base-Base interactions energy: -363.101
where: short stacking energy: -182.803
Base-Backbone interact. energy: 0.844
local terms energy: -227.091140
where:
bonds (distance) C4'-P energy: -48.375
bonds (distance) P-C4' energy: -52.251
flat angles C4'-P-C4' energy: -51.851
flat angles P-C4'-P energy: -30.860
tors. eta vs tors. theta energy: -43.755
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -367.010216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.010216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.760216 (E_RNA)
where:
Base-Base interactions energy: -192.641
where: short stacking energy: -120.865
Base-Backbone interact. energy: 2.621
local terms energy: -198.740200
where:
bonds (distance) C4'-P energy: -53.626
bonds (distance) P-C4' energy: -50.674
flat angles C4'-P-C4' energy: -45.562
flat angles P-C4'-P energy: -34.047
tors. eta vs tors. theta energy: -14.832
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -296.452886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.452886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.202886 (E_RNA)
where:
Base-Base interactions energy: -139.701
where: short stacking energy: -94.081
Base-Backbone interact. energy: -0.531
local terms energy: -177.970685
where:
bonds (distance) C4'-P energy: -49.802
bonds (distance) P-C4' energy: -52.934
flat angles C4'-P-C4' energy: -39.982
flat angles P-C4'-P energy: -32.507
tors. eta vs tors. theta energy: -2.746
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -220.886003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.886003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.636003 (E_RNA)
where:
Base-Base interactions energy: -93.450
where: short stacking energy: -79.395
Base-Backbone interact. energy: -1.106
local terms energy: -148.080221
where:
bonds (distance) C4'-P energy: -42.995
bonds (distance) P-C4' energy: -50.681
flat angles C4'-P-C4' energy: -39.771
flat angles P-C4'-P energy: -15.343
tors. eta vs tors. theta energy: 0.709
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -905.963904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.963904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.713904 (E_RNA)
where:
Base-Base interactions energy: -617.709
where: short stacking energy: -290.540
Base-Backbone interact. energy: -0.287
local terms energy: -309.718449
where:
bonds (distance) C4'-P energy: -43.237
bonds (distance) P-C4' energy: -66.475
flat angles C4'-P-C4' energy: -62.784
flat angles P-C4'-P energy: -49.784
tors. eta vs tors. theta energy: -87.439
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -790.638724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.638724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.388724 (E_RNA)
where:
Base-Base interactions energy: -539.797
where: short stacking energy: -251.050
Base-Backbone interact. energy: -1.172
local terms energy: -271.419722
where:
bonds (distance) C4'-P energy: -48.954
bonds (distance) P-C4' energy: -56.008
flat angles C4'-P-C4' energy: -62.448
flat angles P-C4'-P energy: -36.694
tors. eta vs tors. theta energy: -67.316
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -787.380428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.380428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.130428 (E_RNA)
where:
Base-Base interactions energy: -558.498
where: short stacking energy: -238.454
Base-Backbone interact. energy: -1.172
local terms energy: -249.460113
where:
bonds (distance) C4'-P energy: -54.268
bonds (distance) P-C4' energy: -47.559
flat angles C4'-P-C4' energy: -51.658
flat angles P-C4'-P energy: -28.455
tors. eta vs tors. theta energy: -67.519
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -631.228042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.228042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.978042 (E_RNA)
where:
Base-Base interactions energy: -415.051
where: short stacking energy: -186.766
Base-Backbone interact. energy: -1.053
local terms energy: -236.874014
where:
bonds (distance) C4'-P energy: -47.609
bonds (distance) P-C4' energy: -55.989
flat angles C4'-P-C4' energy: -57.424
flat angles P-C4'-P energy: -31.664
tors. eta vs tors. theta energy: -44.188
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -683.610970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.610970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.360970 (E_RNA)
where:
Base-Base interactions energy: -468.928
where: short stacking energy: -208.486
Base-Backbone interact. energy: 3.045
local terms energy: -239.478282
where:
bonds (distance) C4'-P energy: -45.096
bonds (distance) P-C4' energy: -56.070
flat angles C4'-P-C4' energy: -49.582
flat angles P-C4'-P energy: -35.931
tors. eta vs tors. theta energy: -52.799
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -607.049547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.049547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.799547 (E_RNA)
where:
Base-Base interactions energy: -384.441
where: short stacking energy: -216.800
Base-Backbone interact. energy: -0.573
local terms energy: -243.785414
where:
bonds (distance) C4'-P energy: -51.614
bonds (distance) P-C4' energy: -51.376
flat angles C4'-P-C4' energy: -60.485
flat angles P-C4'-P energy: -23.361
tors. eta vs tors. theta energy: -56.949
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -543.013520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.013520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.763520 (E_RNA)
where:
Base-Base interactions energy: -362.991
where: short stacking energy: -191.765
Base-Backbone interact. energy: 2.324
local terms energy: -204.096702
where:
bonds (distance) C4'-P energy: -42.802
bonds (distance) P-C4' energy: -43.288
flat angles C4'-P-C4' energy: -47.902
flat angles P-C4'-P energy: -32.115
tors. eta vs tors. theta energy: -37.990
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -334.058815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.058815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.808815 (E_RNA)
where:
Base-Base interactions energy: -173.803
where: short stacking energy: -107.022
Base-Backbone interact. energy: -1.811
local terms energy: -180.194869
where:
bonds (distance) C4'-P energy: -50.570
bonds (distance) P-C4' energy: -56.076
flat angles C4'-P-C4' energy: -34.885
flat angles P-C4'-P energy: -29.786
tors. eta vs tors. theta energy: -8.878
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -306.317150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.317150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.067150 (E_RNA)
where:
Base-Base interactions energy: -144.662
where: short stacking energy: -91.201
Base-Backbone interact. energy: -0.659
local terms energy: -182.745990
where:
bonds (distance) C4'-P energy: -52.433
bonds (distance) P-C4' energy: -54.114
flat angles C4'-P-C4' energy: -50.018
flat angles P-C4'-P energy: -14.737
tors. eta vs tors. theta energy: -11.444
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -226.093156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.093156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.843156 (E_RNA)
where:
Base-Base interactions energy: -91.772
where: short stacking energy: -74.401
Base-Backbone interact. energy: 0.535
local terms energy: -156.606786
where:
bonds (distance) C4'-P energy: -40.735
bonds (distance) P-C4' energy: -54.780
flat angles C4'-P-C4' energy: -43.908
flat angles P-C4'-P energy: -17.173
tors. eta vs tors. theta energy: -0.012
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -897.914233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.914233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.664233 (E_RNA)
where:
Base-Base interactions energy: -619.805
where: short stacking energy: -283.593
Base-Backbone interact. energy: -0.501
local terms energy: -299.357741
where:
bonds (distance) C4'-P energy: -52.238
bonds (distance) P-C4' energy: -57.772
flat angles C4'-P-C4' energy: -58.731
flat angles P-C4'-P energy: -46.988
tors. eta vs tors. theta energy: -83.629
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -832.863543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.863543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.613543 (E_RNA)
where:
Base-Base interactions energy: -580.222
where: short stacking energy: -241.074
Base-Backbone interact. energy: -0.504
local terms energy: -273.886969
where:
bonds (distance) C4'-P energy: -51.644
bonds (distance) P-C4' energy: -55.922
flat angles C4'-P-C4' energy: -59.354
flat angles P-C4'-P energy: -39.928
tors. eta vs tors. theta energy: -67.039
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -778.256902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.256902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.006902 (E_RNA)
where:
Base-Base interactions energy: -518.115
where: short stacking energy: -242.802
Base-Backbone interact. energy: -1.795
local terms energy: -280.097043
where:
bonds (distance) C4'-P energy: -48.001
bonds (distance) P-C4' energy: -64.443
flat angles C4'-P-C4' energy: -61.930
flat angles P-C4'-P energy: -39.109
tors. eta vs tors. theta energy: -66.614
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -705.331924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.331924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.081924 (E_RNA)
where:
Base-Base interactions energy: -471.382
where: short stacking energy: -223.865
Base-Backbone interact. energy: -0.431
local terms energy: -255.269132
where:
bonds (distance) C4'-P energy: -47.543
bonds (distance) P-C4' energy: -53.856
flat angles C4'-P-C4' energy: -58.845
flat angles P-C4'-P energy: -41.110
tors. eta vs tors. theta energy: -53.915
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -632.671355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.671355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.421355 (E_RNA)
where:
Base-Base interactions energy: -415.039
where: short stacking energy: -198.641
Base-Backbone interact. energy: -1.210
local terms energy: -238.171912
where:
bonds (distance) C4'-P energy: -44.656
bonds (distance) P-C4' energy: -51.732
flat angles C4'-P-C4' energy: -54.059
flat angles P-C4'-P energy: -32.256
tors. eta vs tors. theta energy: -55.469
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -581.981863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.981863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.731863 (E_RNA)
where:
Base-Base interactions energy: -370.465
where: short stacking energy: -186.138
Base-Backbone interact. energy: -1.916
local terms energy: -231.350797
where:
bonds (distance) C4'-P energy: -54.650
bonds (distance) P-C4' energy: -48.969
flat angles C4'-P-C4' energy: -49.612
flat angles P-C4'-P energy: -31.301
tors. eta vs tors. theta energy: -46.819
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -530.412489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.412489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.162489 (E_RNA)
where:
Base-Base interactions energy: -346.739
where: short stacking energy: -172.904
Base-Backbone interact. energy: -0.602
local terms energy: -204.820818
where:
bonds (distance) C4'-P energy: -40.103
bonds (distance) P-C4' energy: -45.549
flat angles C4'-P-C4' energy: -56.288
flat angles P-C4'-P energy: -24.794
tors. eta vs tors. theta energy: -38.086
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -347.038158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.038158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.788158 (E_RNA)
where:
Base-Base interactions energy: -172.703
where: short stacking energy: -115.042
Base-Backbone interact. energy: -1.593
local terms energy: -194.492260
where:
bonds (distance) C4'-P energy: -53.434
bonds (distance) P-C4' energy: -46.879
flat angles C4'-P-C4' energy: -53.439
flat angles P-C4'-P energy: -27.477
tors. eta vs tors. theta energy: -13.263
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -326.647243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.647243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.397243 (E_RNA)
where:
Base-Base interactions energy: -172.441
where: short stacking energy: -89.886
Base-Backbone interact. energy: 0.260
local terms energy: -176.216098
where:
bonds (distance) C4'-P energy: -44.504
bonds (distance) P-C4' energy: -49.739
flat angles C4'-P-C4' energy: -44.849
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -13.420
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -241.724475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.724475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.474475 (E_RNA)
where:
Base-Base interactions energy: -113.276
where: short stacking energy: -98.770
Base-Backbone interact. energy: -0.114
local terms energy: -150.084988
where:
bonds (distance) C4'-P energy: -43.602
bonds (distance) P-C4' energy: -36.987
flat angles C4'-P-C4' energy: -42.846
flat angles P-C4'-P energy: -21.643
tors. eta vs tors. theta energy: -5.006
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -898.524336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.524336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.274336 (E_RNA)
where:
Base-Base interactions energy: -626.748
where: short stacking energy: -282.349
Base-Backbone interact. energy: -0.428
local terms energy: -293.099105
where:
bonds (distance) C4'-P energy: -59.400
bonds (distance) P-C4' energy: -52.072
flat angles C4'-P-C4' energy: -65.098
flat angles P-C4'-P energy: -35.767
tors. eta vs tors. theta energy: -80.762
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -806.294741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.294741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.044741 (E_RNA)
where:
Base-Base interactions energy: -555.567
where: short stacking energy: -243.473
Base-Backbone interact. energy: -1.090
local terms energy: -271.387765
where:
bonds (distance) C4'-P energy: -41.127
bonds (distance) P-C4' energy: -63.694
flat angles C4'-P-C4' energy: -57.657
flat angles P-C4'-P energy: -33.773
tors. eta vs tors. theta energy: -75.137
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -785.984055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.984055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.734055 (E_RNA)
where:
Base-Base interactions energy: -542.113
where: short stacking energy: -243.721
Base-Backbone interact. energy: 1.561
local terms energy: -267.181441
where:
bonds (distance) C4'-P energy: -51.919
bonds (distance) P-C4' energy: -53.547
flat angles C4'-P-C4' energy: -59.410
flat angles P-C4'-P energy: -31.788
tors. eta vs tors. theta energy: -70.518
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -711.899766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.899766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.649766 (E_RNA)
where:
Base-Base interactions energy: -474.423
where: short stacking energy: -217.154
Base-Backbone interact. energy: -1.334
local terms energy: -257.892624
where:
bonds (distance) C4'-P energy: -62.244
bonds (distance) P-C4' energy: -57.817
flat angles C4'-P-C4' energy: -50.746
flat angles P-C4'-P energy: -36.653
tors. eta vs tors. theta energy: -50.433
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -623.614951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.614951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.364951 (E_RNA)
where:
Base-Base interactions energy: -390.176
where: short stacking energy: -185.277
Base-Backbone interact. energy: -0.091
local terms energy: -255.097796
where:
bonds (distance) C4'-P energy: -51.611
bonds (distance) P-C4' energy: -57.045
flat angles C4'-P-C4' energy: -56.950
flat angles P-C4'-P energy: -40.889
tors. eta vs tors. theta energy: -48.602
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -596.693987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.693987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.443987 (E_RNA)
where:
Base-Base interactions energy: -393.207
where: short stacking energy: -190.135
Base-Backbone interact. energy: -1.962
local terms energy: -223.275038
where:
bonds (distance) C4'-P energy: -41.612
bonds (distance) P-C4' energy: -55.266
flat angles C4'-P-C4' energy: -44.862
flat angles P-C4'-P energy: -35.697
tors. eta vs tors. theta energy: -45.838
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -546.140106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.140106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.890106 (E_RNA)
where:
Base-Base interactions energy: -356.252
where: short stacking energy: -166.124
Base-Backbone interact. energy: -2.057
local terms energy: -209.581353
where:
bonds (distance) C4'-P energy: -42.922
bonds (distance) P-C4' energy: -45.779
flat angles C4'-P-C4' energy: -54.785
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -39.823
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -348.334668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.334668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.084668 (E_RNA)
where:
Base-Base interactions energy: -174.058
where: short stacking energy: -94.142
Base-Backbone interact. energy: -1.940
local terms energy: -194.086769
where:
bonds (distance) C4'-P energy: -53.581
bonds (distance) P-C4' energy: -54.661
flat angles C4'-P-C4' energy: -46.146
flat angles P-C4'-P energy: -30.372
tors. eta vs tors. theta energy: -9.326
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -314.817380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.817380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.567380 (E_RNA)
where:
Base-Base interactions energy: -180.352
where: short stacking energy: -107.185
Base-Backbone interact. energy: -0.013
local terms energy: -156.202499
where:
bonds (distance) C4'-P energy: -42.828
bonds (distance) P-C4' energy: -41.387
flat angles C4'-P-C4' energy: -37.775
flat angles P-C4'-P energy: -21.244
tors. eta vs tors. theta energy: -12.969
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -236.569920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.569920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.319920 (E_RNA)
where:
Base-Base interactions energy: -95.989
where: short stacking energy: -75.043
Base-Backbone interact. energy: -1.121
local terms energy: -161.210387
where:
bonds (distance) C4'-P energy: -35.077
bonds (distance) P-C4' energy: -59.555
flat angles C4'-P-C4' energy: -39.835
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -7.649
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -888.259938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.259938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.009938 (E_RNA)
where:
Base-Base interactions energy: -619.626
where: short stacking energy: -278.745
Base-Backbone interact. energy: -1.320
local terms energy: -289.063960
where:
bonds (distance) C4'-P energy: -51.660
bonds (distance) P-C4' energy: -55.630
flat angles C4'-P-C4' energy: -55.050
flat angles P-C4'-P energy: -43.577
tors. eta vs tors. theta energy: -83.147
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -792.877906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.877906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.627906 (E_RNA)
where:
Base-Base interactions energy: -523.193
where: short stacking energy: -237.252
Base-Backbone interact. energy: 0.203
local terms energy: -291.638186
where:
bonds (distance) C4'-P energy: -54.712
bonds (distance) P-C4' energy: -61.581
flat angles C4'-P-C4' energy: -63.547
flat angles P-C4'-P energy: -48.013
tors. eta vs tors. theta energy: -63.786
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -760.867022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.867022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.617022 (E_RNA)
where:
Base-Base interactions energy: -519.776
where: short stacking energy: -219.804
Base-Backbone interact. energy: -0.391
local terms energy: -262.449941
where:
bonds (distance) C4'-P energy: -49.394
bonds (distance) P-C4' energy: -57.679
flat angles C4'-P-C4' energy: -52.771
flat angles P-C4'-P energy: -41.038
tors. eta vs tors. theta energy: -61.568
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -712.894969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.894969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.644969 (E_RNA)
where:
Base-Base interactions energy: -486.944
where: short stacking energy: -218.452
Base-Backbone interact. energy: -0.602
local terms energy: -247.099011
where:
bonds (distance) C4'-P energy: -48.137
bonds (distance) P-C4' energy: -52.248
flat angles C4'-P-C4' energy: -54.035
flat angles P-C4'-P energy: -37.847
tors. eta vs tors. theta energy: -54.833
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -629.378939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.378939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.128939 (E_RNA)
where:
Base-Base interactions energy: -413.419
where: short stacking energy: -188.649
Base-Backbone interact. energy: -0.677
local terms energy: -237.032501
where:
bonds (distance) C4'-P energy: -54.234
bonds (distance) P-C4' energy: -48.451
flat angles C4'-P-C4' energy: -51.978
flat angles P-C4'-P energy: -39.794
tors. eta vs tors. theta energy: -42.575
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -632.536745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.536745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.286745 (E_RNA)
where:
Base-Base interactions energy: -435.245
where: short stacking energy: -193.105
Base-Backbone interact. energy: -1.031
local terms energy: -218.010455
where:
bonds (distance) C4'-P energy: -51.778
bonds (distance) P-C4' energy: -44.933
flat angles C4'-P-C4' energy: -46.769
flat angles P-C4'-P energy: -24.816
tors. eta vs tors. theta energy: -49.714
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -561.927546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.927546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.677546 (E_RNA)
where:
Base-Base interactions energy: -352.310
where: short stacking energy: -173.781
Base-Backbone interact. energy: -1.465
local terms energy: -229.902693
where:
bonds (distance) C4'-P energy: -42.663
bonds (distance) P-C4' energy: -52.515
flat angles C4'-P-C4' energy: -53.967
flat angles P-C4'-P energy: -38.209
tors. eta vs tors. theta energy: -42.549
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -342.433312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.433312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.183312 (E_RNA)
where:
Base-Base interactions energy: -179.863
where: short stacking energy: -105.582
Base-Backbone interact. energy: -0.877
local terms energy: -183.443207
where:
bonds (distance) C4'-P energy: -43.772
bonds (distance) P-C4' energy: -51.888
flat angles C4'-P-C4' energy: -43.281
flat angles P-C4'-P energy: -28.278
tors. eta vs tors. theta energy: -16.224
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -310.520424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.520424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.270424 (E_RNA)
where:
Base-Base interactions energy: -159.564
where: short stacking energy: -101.764
Base-Backbone interact. energy: 0.598
local terms energy: -173.303656
where:
bonds (distance) C4'-P energy: -45.749
bonds (distance) P-C4' energy: -47.797
flat angles C4'-P-C4' energy: -49.563
flat angles P-C4'-P energy: -27.945
tors. eta vs tors. theta energy: -2.248
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -245.910525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.910525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.660525 (E_RNA)
where:
Base-Base interactions energy: -115.340
where: short stacking energy: -69.507
Base-Backbone interact. energy: 2.116
local terms energy: -154.436555
where:
bonds (distance) C4'-P energy: -54.310
bonds (distance) P-C4' energy: -51.764
flat angles C4'-P-C4' energy: -40.806
flat angles P-C4'-P energy: -11.092
tors. eta vs tors. theta energy: 3.535
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -887.840219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.840219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.590219 (E_RNA)
where:
Base-Base interactions energy: -619.559
where: short stacking energy: -275.107
Base-Backbone interact. energy: -0.528
local terms energy: -289.503389
where:
bonds (distance) C4'-P energy: -54.033
bonds (distance) P-C4' energy: -53.429
flat angles C4'-P-C4' energy: -60.452
flat angles P-C4'-P energy: -41.168
tors. eta vs tors. theta energy: -80.421
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -780.102281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.102281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.852281 (E_RNA)
where:
Base-Base interactions energy: -531.812
where: short stacking energy: -243.262
Base-Backbone interact. energy: 0.873
local terms energy: -270.913268
where:
bonds (distance) C4'-P energy: -50.065
bonds (distance) P-C4' energy: -56.440
flat angles C4'-P-C4' energy: -55.091
flat angles P-C4'-P energy: -38.202
tors. eta vs tors. theta energy: -71.115
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -778.425434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.425434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.175434 (E_RNA)
where:
Base-Base interactions energy: -547.054
where: short stacking energy: -258.116
Base-Backbone interact. energy: -0.500
local terms energy: -252.621362
where:
bonds (distance) C4'-P energy: -52.962
bonds (distance) P-C4' energy: -57.095
flat angles C4'-P-C4' energy: -49.727
flat angles P-C4'-P energy: -35.719
tors. eta vs tors. theta energy: -57.118
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -717.956418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.956418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.706418 (E_RNA)
where:
Base-Base interactions energy: -491.324
where: short stacking energy: -199.436
Base-Backbone interact. energy: -2.074
local terms energy: -246.307585
where:
bonds (distance) C4'-P energy: -49.642
bonds (distance) P-C4' energy: -47.080
flat angles C4'-P-C4' energy: -57.524
flat angles P-C4'-P energy: -44.119
tors. eta vs tors. theta energy: -47.943
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -667.773250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.773250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.523250 (E_RNA)
where:
Base-Base interactions energy: -441.135
where: short stacking energy: -207.687
Base-Backbone interact. energy: -1.205
local terms energy: -247.183029
where:
bonds (distance) C4'-P energy: -51.149
bonds (distance) P-C4' energy: -59.644
flat angles C4'-P-C4' energy: -49.539
flat angles P-C4'-P energy: -33.844
tors. eta vs tors. theta energy: -53.008
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -573.186353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.186353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.936353 (E_RNA)
where:
Base-Base interactions energy: -364.632
where: short stacking energy: -203.517
Base-Backbone interact. energy: 0.039
local terms energy: -230.343938
where:
bonds (distance) C4'-P energy: -48.832
bonds (distance) P-C4' energy: -51.651
flat angles C4'-P-C4' energy: -51.539
flat angles P-C4'-P energy: -28.186
tors. eta vs tors. theta energy: -50.135
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -539.910989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.910989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.660989 (E_RNA)
where:
Base-Base interactions energy: -335.134
where: short stacking energy: -183.140
Base-Backbone interact. energy: -1.018
local terms energy: -225.509544
where:
bonds (distance) C4'-P energy: -47.296
bonds (distance) P-C4' energy: -53.928
flat angles C4'-P-C4' energy: -47.321
flat angles P-C4'-P energy: -34.478
tors. eta vs tors. theta energy: -42.487
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -381.930124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.930124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.680124 (E_RNA)
where:
Base-Base interactions energy: -222.694
where: short stacking energy: -124.534
Base-Backbone interact. energy: -2.118
local terms energy: -178.867905
where:
bonds (distance) C4'-P energy: -54.913
bonds (distance) P-C4' energy: -44.000
flat angles C4'-P-C4' energy: -44.160
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -13.451
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -304.357142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.357142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.107142 (E_RNA)
where:
Base-Base interactions energy: -165.932
where: short stacking energy: -97.779
Base-Backbone interact. energy: -0.985
local terms energy: -159.189515
where:
bonds (distance) C4'-P energy: -44.766
bonds (distance) P-C4' energy: -57.240
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -4.236
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -247.657651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.657651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.407651 (E_RNA)
where:
Base-Base interactions energy: -136.535
where: short stacking energy: -100.994
Base-Backbone interact. energy: -0.149
local terms energy: -132.723391
where:
bonds (distance) C4'-P energy: -39.222
bonds (distance) P-C4' energy: -33.865
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -31.407
tors. eta vs tors. theta energy: 1.993
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -888.227346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.227346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.977346 (E_RNA)
where:
Base-Base interactions energy: -614.093
where: short stacking energy: -261.261
Base-Backbone interact. energy: -0.818
local terms energy: -295.066244
where:
bonds (distance) C4'-P energy: -54.117
bonds (distance) P-C4' energy: -57.251
flat angles C4'-P-C4' energy: -60.374
flat angles P-C4'-P energy: -39.434
tors. eta vs tors. theta energy: -83.890
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -810.397837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.397837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.147837 (E_RNA)
where:
Base-Base interactions energy: -560.290
where: short stacking energy: -248.706
Base-Backbone interact. energy: -1.171
local terms energy: -270.687427
where:
bonds (distance) C4'-P energy: -57.766
bonds (distance) P-C4' energy: -49.389
flat angles C4'-P-C4' energy: -55.938
flat angles P-C4'-P energy: -37.011
tors. eta vs tors. theta energy: -70.584
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -769.929575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.929575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.679575 (E_RNA)
where:
Base-Base interactions energy: -514.014
where: short stacking energy: -242.938
Base-Backbone interact. energy: -1.212
local terms energy: -276.453218
where:
bonds (distance) C4'-P energy: -56.954
bonds (distance) P-C4' energy: -48.208
flat angles C4'-P-C4' energy: -59.723
flat angles P-C4'-P energy: -39.459
tors. eta vs tors. theta energy: -72.110
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -698.169635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.169635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.919635 (E_RNA)
where:
Base-Base interactions energy: -461.647
where: short stacking energy: -213.145
Base-Backbone interact. energy: -0.356
local terms energy: -257.917371
where:
bonds (distance) C4'-P energy: -39.996
bonds (distance) P-C4' energy: -55.748
flat angles C4'-P-C4' energy: -56.526
flat angles P-C4'-P energy: -45.927
tors. eta vs tors. theta energy: -59.719
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -658.962493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.962493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.712493 (E_RNA)
where:
Base-Base interactions energy: -437.000
where: short stacking energy: -192.225
Base-Backbone interact. energy: -0.600
local terms energy: -243.112547
where:
bonds (distance) C4'-P energy: -49.528
bonds (distance) P-C4' energy: -51.002
flat angles C4'-P-C4' energy: -54.826
flat angles P-C4'-P energy: -28.829
tors. eta vs tors. theta energy: -58.928
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -525.205754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.205754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.955754 (E_RNA)
where:
Base-Base interactions energy: -323.731
where: short stacking energy: -178.734
Base-Backbone interact. energy: -0.756
local terms energy: -222.468814
where:
bonds (distance) C4'-P energy: -58.725
bonds (distance) P-C4' energy: -47.828
flat angles C4'-P-C4' energy: -46.169
flat angles P-C4'-P energy: -34.152
tors. eta vs tors. theta energy: -35.595
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -508.986031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.986031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.736031 (E_RNA)
where:
Base-Base interactions energy: -334.098
where: short stacking energy: -153.544
Base-Backbone interact. energy: 0.277
local terms energy: -196.914699
where:
bonds (distance) C4'-P energy: -45.530
bonds (distance) P-C4' energy: -33.274
flat angles C4'-P-C4' energy: -49.206
flat angles P-C4'-P energy: -30.857
tors. eta vs tors. theta energy: -38.047
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -350.876835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.876835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.626835 (E_RNA)
where:
Base-Base interactions energy: -200.213
where: short stacking energy: -103.862
Base-Backbone interact. energy: -3.427
local terms energy: -168.986754
where:
bonds (distance) C4'-P energy: -43.520
bonds (distance) P-C4' energy: -43.851
flat angles C4'-P-C4' energy: -47.224
flat angles P-C4'-P energy: -30.820
tors. eta vs tors. theta energy: -3.571
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -260.368687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.368687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.118687 (E_RNA)
where:
Base-Base interactions energy: -111.377
where: short stacking energy: -65.360
Base-Backbone interact. energy: -1.231
local terms energy: -169.510133
where:
bonds (distance) C4'-P energy: -49.778
bonds (distance) P-C4' energy: -51.520
flat angles C4'-P-C4' energy: -45.431
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: 1.562
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -230.811974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.811974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.561974 (E_RNA)
where:
Base-Base interactions energy: -89.174
where: short stacking energy: -78.779
Base-Backbone interact. energy: 3.360
local terms energy: -166.747892
where:
bonds (distance) C4'-P energy: -36.592
bonds (distance) P-C4' energy: -50.210
flat angles C4'-P-C4' energy: -43.116
flat angles P-C4'-P energy: -34.154
tors. eta vs tors. theta energy: -2.677
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -891.446594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.446594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.196594 (E_RNA)
where:
Base-Base interactions energy: -618.197
where: short stacking energy: -278.282
Base-Backbone interact. energy: -4.151
local terms energy: -290.848344
where:
bonds (distance) C4'-P energy: -48.258
bonds (distance) P-C4' energy: -57.262
flat angles C4'-P-C4' energy: -58.425
flat angles P-C4'-P energy: -39.629
tors. eta vs tors. theta energy: -87.274
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -839.045428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.045428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.795428 (E_RNA)
where:
Base-Base interactions energy: -581.306
where: short stacking energy: -234.696
Base-Backbone interact. energy: -0.599
local terms energy: -278.890630
where:
bonds (distance) C4'-P energy: -56.845
bonds (distance) P-C4' energy: -53.869
flat angles C4'-P-C4' energy: -64.908
flat angles P-C4'-P energy: -35.090
tors. eta vs tors. theta energy: -68.179
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -750.971978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.971978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.721978 (E_RNA)
where:
Base-Base interactions energy: -502.618
where: short stacking energy: -234.440
Base-Backbone interact. energy: 0.005
local terms energy: -270.108599
where:
bonds (distance) C4'-P energy: -55.053
bonds (distance) P-C4' energy: -61.366
flat angles C4'-P-C4' energy: -63.404
flat angles P-C4'-P energy: -35.535
tors. eta vs tors. theta energy: -54.751
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -740.061891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.061891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.811891 (E_RNA)
where:
Base-Base interactions energy: -501.132
where: short stacking energy: -244.483
Base-Backbone interact. energy: -0.885
local terms energy: -259.794773
where:
bonds (distance) C4'-P energy: -51.499
bonds (distance) P-C4' energy: -42.452
flat angles C4'-P-C4' energy: -61.347
flat angles P-C4'-P energy: -39.586
tors. eta vs tors. theta energy: -64.911
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -660.432868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.432868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.182868 (E_RNA)
where:
Base-Base interactions energy: -433.843
where: short stacking energy: -215.267
Base-Backbone interact. energy: -0.704
local terms energy: -247.636086
where:
bonds (distance) C4'-P energy: -39.892
bonds (distance) P-C4' energy: -53.107
flat angles C4'-P-C4' energy: -58.668
flat angles P-C4'-P energy: -31.173
tors. eta vs tors. theta energy: -64.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -515.341157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.341157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.091157 (E_RNA)
where:
Base-Base interactions energy: -309.016
where: short stacking energy: -166.440
Base-Backbone interact. energy: -1.925
local terms energy: -226.151012
where:
bonds (distance) C4'-P energy: -43.421
bonds (distance) P-C4' energy: -58.886
flat angles C4'-P-C4' energy: -48.732
flat angles P-C4'-P energy: -32.857
tors. eta vs tors. theta energy: -42.254
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -514.288517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.288517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.038517 (E_RNA)
where:
Base-Base interactions energy: -343.649
where: short stacking energy: -180.658
Base-Backbone interact. energy: -1.189
local terms energy: -191.200408
where:
bonds (distance) C4'-P energy: -41.431
bonds (distance) P-C4' energy: -46.145
flat angles C4'-P-C4' energy: -49.098
flat angles P-C4'-P energy: -19.739
tors. eta vs tors. theta energy: -34.788
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -358.308182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.308182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.058182 (E_RNA)
where:
Base-Base interactions energy: -202.009
where: short stacking energy: -106.505
Base-Backbone interact. energy: -1.010
local terms energy: -177.039581
where:
bonds (distance) C4'-P energy: -50.550
bonds (distance) P-C4' energy: -51.095
flat angles C4'-P-C4' energy: -45.226
flat angles P-C4'-P energy: -30.748
tors. eta vs tors. theta energy: 0.579
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -231.147810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.147810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.897810 (E_RNA)
where:
Base-Base interactions energy: -96.013
where: short stacking energy: -75.782
Base-Backbone interact. energy: -1.193
local terms energy: -155.691576
where:
bonds (distance) C4'-P energy: -45.033
bonds (distance) P-C4' energy: -57.274
flat angles C4'-P-C4' energy: -38.859
flat angles P-C4'-P energy: -24.339
tors. eta vs tors. theta energy: 9.814
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -240.418179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.418179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.168179 (E_RNA)
where:
Base-Base interactions energy: -125.492
where: short stacking energy: -86.634
Base-Backbone interact. energy: 1.923
local terms energy: -138.598287
where:
bonds (distance) C4'-P energy: -41.744
bonds (distance) P-C4' energy: -42.154
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -33.587
tors. eta vs tors. theta energy: 6.824
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -885.609373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.609373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.359373 (E_RNA)
where:
Base-Base interactions energy: -611.605
where: short stacking energy: -291.937
Base-Backbone interact. energy: -0.203
local terms energy: -295.551450
where:
bonds (distance) C4'-P energy: -49.158
bonds (distance) P-C4' energy: -57.905
flat angles C4'-P-C4' energy: -66.310
flat angles P-C4'-P energy: -38.921
tors. eta vs tors. theta energy: -83.257
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -803.283591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.283591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.033591 (E_RNA)
where:
Base-Base interactions energy: -548.263
where: short stacking energy: -241.707
Base-Backbone interact. energy: 0.756
local terms energy: -277.526725
where:
bonds (distance) C4'-P energy: -59.519
bonds (distance) P-C4' energy: -59.798
flat angles C4'-P-C4' energy: -53.408
flat angles P-C4'-P energy: -44.675
tors. eta vs tors. theta energy: -60.127
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -761.879970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.879970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.629970 (E_RNA)
where:
Base-Base interactions energy: -522.100
where: short stacking energy: -245.367
Base-Backbone interact. energy: -1.827
local terms energy: -259.703042
where:
bonds (distance) C4'-P energy: -45.190
bonds (distance) P-C4' energy: -53.474
flat angles C4'-P-C4' energy: -63.971
flat angles P-C4'-P energy: -32.277
tors. eta vs tors. theta energy: -64.791
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -752.612588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.612588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.362588 (E_RNA)
where:
Base-Base interactions energy: -494.000
where: short stacking energy: -229.930
Base-Backbone interact. energy: -2.022
local terms energy: -278.341449
where:
bonds (distance) C4'-P energy: -58.540
bonds (distance) P-C4' energy: -56.195
flat angles C4'-P-C4' energy: -63.012
flat angles P-C4'-P energy: -39.259
tors. eta vs tors. theta energy: -61.336
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -633.653224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.653224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.403224 (E_RNA)
where:
Base-Base interactions energy: -423.816
where: short stacking energy: -211.707
Base-Backbone interact. energy: -0.283
local terms energy: -231.304927
where:
bonds (distance) C4'-P energy: -31.776
bonds (distance) P-C4' energy: -62.712
flat angles C4'-P-C4' energy: -48.649
flat angles P-C4'-P energy: -29.336
tors. eta vs tors. theta energy: -58.831
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -565.374482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.374482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.124482 (E_RNA)
where:
Base-Base interactions energy: -357.685
where: short stacking energy: -171.299
Base-Backbone interact. energy: -0.517
local terms energy: -228.922465
where:
bonds (distance) C4'-P energy: -49.056
bonds (distance) P-C4' energy: -55.732
flat angles C4'-P-C4' energy: -51.041
flat angles P-C4'-P energy: -37.208
tors. eta vs tors. theta energy: -35.886
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -535.008480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.008480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.758480 (E_RNA)
where:
Base-Base interactions energy: -348.306
where: short stacking energy: -175.404
Base-Backbone interact. energy: 1.491
local terms energy: -209.943390
where:
bonds (distance) C4'-P energy: -53.112
bonds (distance) P-C4' energy: -44.882
flat angles C4'-P-C4' energy: -44.853
flat angles P-C4'-P energy: -33.118
tors. eta vs tors. theta energy: -33.979
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -266.614610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.614610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.364610 (E_RNA)
where:
Base-Base interactions energy: -116.893
where: short stacking energy: -89.517
Base-Backbone interact. energy: -0.067
local terms energy: -171.404561
where:
bonds (distance) C4'-P energy: -39.554
bonds (distance) P-C4' energy: -50.476
flat angles C4'-P-C4' energy: -35.330
flat angles P-C4'-P energy: -36.726
tors. eta vs tors. theta energy: -9.318
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -360.319341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.319341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.069341 (E_RNA)
where:
Base-Base interactions energy: -210.236
where: short stacking energy: -102.330
Base-Backbone interact. energy: -1.653
local terms energy: -170.180731
where:
bonds (distance) C4'-P energy: -26.474
bonds (distance) P-C4' energy: -50.625
flat angles C4'-P-C4' energy: -47.735
flat angles P-C4'-P energy: -30.186
tors. eta vs tors. theta energy: -15.160
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -236.991592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.991592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.741592 (E_RNA)
where:
Base-Base interactions energy: -123.140
where: short stacking energy: -81.523
Base-Backbone interact. energy: -1.808
local terms energy: -133.793106
where:
bonds (distance) C4'-P energy: -41.992
bonds (distance) P-C4' energy: -40.110
flat angles C4'-P-C4' energy: -29.356
flat angles P-C4'-P energy: -27.187
tors. eta vs tors. theta energy: 4.852
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -895.010746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.010746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.760746 (E_RNA)
where:
Base-Base interactions energy: -618.794
where: short stacking energy: -279.917
Base-Backbone interact. energy: -0.855
local terms energy: -297.111832
where:
bonds (distance) C4'-P energy: -50.866
bonds (distance) P-C4' energy: -56.097
flat angles C4'-P-C4' energy: -66.584
flat angles P-C4'-P energy: -41.215
tors. eta vs tors. theta energy: -82.350
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -816.217005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.217005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.967005 (E_RNA)
where:
Base-Base interactions energy: -556.194
where: short stacking energy: -254.063
Base-Backbone interact. energy: -1.141
local terms energy: -280.631675
where:
bonds (distance) C4'-P energy: -57.650
bonds (distance) P-C4' energy: -58.900
flat angles C4'-P-C4' energy: -65.052
flat angles P-C4'-P energy: -35.483
tors. eta vs tors. theta energy: -63.547
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -774.997134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.997134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.747134 (E_RNA)
where:
Base-Base interactions energy: -541.917
where: short stacking energy: -258.300
Base-Backbone interact. energy: -2.614
local terms energy: -252.215883
where:
bonds (distance) C4'-P energy: -44.675
bonds (distance) P-C4' energy: -45.545
flat angles C4'-P-C4' energy: -56.087
flat angles P-C4'-P energy: -36.014
tors. eta vs tors. theta energy: -69.894
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -733.018436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.018436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.768436 (E_RNA)
where:
Base-Base interactions energy: -511.499
where: short stacking energy: -218.005
Base-Backbone interact. energy: 1.146
local terms energy: -244.415605
where:
bonds (distance) C4'-P energy: -46.253
bonds (distance) P-C4' energy: -45.258
flat angles C4'-P-C4' energy: -61.722
flat angles P-C4'-P energy: -36.716
tors. eta vs tors. theta energy: -54.467
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -655.756162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.756162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.506162 (E_RNA)
where:
Base-Base interactions energy: -440.270
where: short stacking energy: -219.628
Base-Backbone interact. energy: -0.778
local terms energy: -236.457921
where:
bonds (distance) C4'-P energy: -33.825
bonds (distance) P-C4' energy: -52.529
flat angles C4'-P-C4' energy: -59.672
flat angles P-C4'-P energy: -30.049
tors. eta vs tors. theta energy: -60.383
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -597.430543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.430543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.180543 (E_RNA)
where:
Base-Base interactions energy: -386.608
where: short stacking energy: -188.396
Base-Backbone interact. energy: -0.927
local terms energy: -231.645272
where:
bonds (distance) C4'-P energy: -46.786
bonds (distance) P-C4' energy: -52.521
flat angles C4'-P-C4' energy: -46.515
flat angles P-C4'-P energy: -41.283
tors. eta vs tors. theta energy: -44.540
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -572.552031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.552031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.302031 (E_RNA)
where:
Base-Base interactions energy: -384.302
where: short stacking energy: -195.875
Base-Backbone interact. energy: -0.783
local terms energy: -209.217186
where:
bonds (distance) C4'-P energy: -40.715
bonds (distance) P-C4' energy: -55.595
flat angles C4'-P-C4' energy: -38.962
flat angles P-C4'-P energy: -33.010
tors. eta vs tors. theta energy: -40.934
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -240.390319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.390319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.140319 (E_RNA)
where:
Base-Base interactions energy: -70.934
where: short stacking energy: -68.104
Base-Backbone interact. energy: 0.191
local terms energy: -191.398204
where:
bonds (distance) C4'-P energy: -54.229
bonds (distance) P-C4' energy: -56.167
flat angles C4'-P-C4' energy: -34.606
flat angles P-C4'-P energy: -36.409
tors. eta vs tors. theta energy: -9.988
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -368.278632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.278632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.028632 (E_RNA)
where:
Base-Base interactions energy: -209.005
where: short stacking energy: -118.345
Base-Backbone interact. energy: 1.428
local terms energy: -182.451449
where:
bonds (distance) C4'-P energy: -52.698
bonds (distance) P-C4' energy: -47.950
flat angles C4'-P-C4' energy: -46.865
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -11.224
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -230.601385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.601385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.351385 (E_RNA)
where:
Base-Base interactions energy: -87.207
where: short stacking energy: -67.388
Base-Backbone interact. energy: 0.449
local terms energy: -165.593167
where:
bonds (distance) C4'-P energy: -46.529
bonds (distance) P-C4' energy: -40.628
flat angles C4'-P-C4' energy: -52.273
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -3.729
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -890.725223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.725223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.475223 (E_RNA)
where:
Base-Base interactions energy: -628.219
where: short stacking energy: -276.315
Base-Backbone interact. energy: 0.213
local terms energy: -284.469273
where:
bonds (distance) C4'-P energy: -51.250
bonds (distance) P-C4' energy: -54.336
flat angles C4'-P-C4' energy: -58.670
flat angles P-C4'-P energy: -44.961
tors. eta vs tors. theta energy: -75.253
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -807.203674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.203674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.953674 (E_RNA)
where:
Base-Base interactions energy: -550.141
where: short stacking energy: -243.956
Base-Backbone interact. energy: 0.197
local terms energy: -279.010121
where:
bonds (distance) C4'-P energy: -56.780
bonds (distance) P-C4' energy: -59.284
flat angles C4'-P-C4' energy: -57.312
flat angles P-C4'-P energy: -40.763
tors. eta vs tors. theta energy: -64.872
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -784.598834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.598834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.348834 (E_RNA)
where:
Base-Base interactions energy: -549.557
where: short stacking energy: -249.830
Base-Backbone interact. energy: 0.020
local terms energy: -256.811847
where:
bonds (distance) C4'-P energy: -48.277
bonds (distance) P-C4' energy: -57.615
flat angles C4'-P-C4' energy: -57.754
flat angles P-C4'-P energy: -23.395
tors. eta vs tors. theta energy: -69.770
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -746.368021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.368021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.118021 (E_RNA)
where:
Base-Base interactions energy: -501.371
where: short stacking energy: -236.926
Base-Backbone interact. energy: -2.682
local terms energy: -264.065043
where:
bonds (distance) C4'-P energy: -47.229
bonds (distance) P-C4' energy: -55.274
flat angles C4'-P-C4' energy: -53.742
flat angles P-C4'-P energy: -39.883
tors. eta vs tors. theta energy: -67.937
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -666.346307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.346307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.096307 (E_RNA)
where:
Base-Base interactions energy: -431.515
where: short stacking energy: -196.315
Base-Backbone interact. energy: -1.006
local terms energy: -255.575237
where:
bonds (distance) C4'-P energy: -55.049
bonds (distance) P-C4' energy: -59.125
flat angles C4'-P-C4' energy: -58.379
flat angles P-C4'-P energy: -31.317
tors. eta vs tors. theta energy: -51.704
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -579.585266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.585266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.335266 (E_RNA)
where:
Base-Base interactions energy: -367.661
where: short stacking energy: -188.981
Base-Backbone interact. energy: -0.860
local terms energy: -232.814006
where:
bonds (distance) C4'-P energy: -56.546
bonds (distance) P-C4' energy: -45.270
flat angles C4'-P-C4' energy: -46.280
flat angles P-C4'-P energy: -41.314
tors. eta vs tors. theta energy: -43.403
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -560.327059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.327059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.077059 (E_RNA)
where:
Base-Base interactions energy: -373.733
where: short stacking energy: -170.887
Base-Backbone interact. energy: -0.908
local terms energy: -207.436600
where:
bonds (distance) C4'-P energy: -47.069
bonds (distance) P-C4' energy: -46.184
flat angles C4'-P-C4' energy: -50.390
flat angles P-C4'-P energy: -32.118
tors. eta vs tors. theta energy: -31.676
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -371.598184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.598184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.348184 (E_RNA)
where:
Base-Base interactions energy: -205.899
where: short stacking energy: -120.355
Base-Backbone interact. energy: 1.855
local terms energy: -189.303450
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -50.829
flat angles C4'-P-C4' energy: -45.105
flat angles P-C4'-P energy: -34.518
tors. eta vs tors. theta energy: -11.244
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -239.832352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.832352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.582352 (E_RNA)
where:
Base-Base interactions energy: -89.139
where: short stacking energy: -81.768
Base-Backbone interact. energy: -1.002
local terms energy: -171.441761
where:
bonds (distance) C4'-P energy: -42.603
bonds (distance) P-C4' energy: -59.679
flat angles C4'-P-C4' energy: -37.723
flat angles P-C4'-P energy: -26.688
tors. eta vs tors. theta energy: -4.749
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -250.765244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.765244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.515244 (E_RNA)
where:
Base-Base interactions energy: -126.607
where: short stacking energy: -76.319
Base-Backbone interact. energy: -0.852
local terms energy: -145.055905
where:
bonds (distance) C4'-P energy: -33.384
bonds (distance) P-C4' energy: -49.190
flat angles C4'-P-C4' energy: -43.560
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: 4.338
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -895.862864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.862864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.612864 (E_RNA)
where:
Base-Base interactions energy: -618.371
where: short stacking energy: -272.640
Base-Backbone interact. energy: -0.412
local terms energy: -298.829588
where:
bonds (distance) C4'-P energy: -55.832
bonds (distance) P-C4' energy: -62.142
flat angles C4'-P-C4' energy: -56.436
flat angles P-C4'-P energy: -43.424
tors. eta vs tors. theta energy: -80.996
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -829.409968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.409968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.159968 (E_RNA)
where:
Base-Base interactions energy: -566.873
where: short stacking energy: -240.903
Base-Backbone interact. energy: 0.412
local terms energy: -284.698703
where:
bonds (distance) C4'-P energy: -57.950
bonds (distance) P-C4' energy: -60.379
flat angles C4'-P-C4' energy: -59.731
flat angles P-C4'-P energy: -35.187
tors. eta vs tors. theta energy: -71.452
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -754.882946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.882946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.632946 (E_RNA)
where:
Base-Base interactions energy: -514.195
where: short stacking energy: -225.502
Base-Backbone interact. energy: -1.441
local terms energy: -260.996304
where:
bonds (distance) C4'-P energy: -51.828
bonds (distance) P-C4' energy: -52.094
flat angles C4'-P-C4' energy: -56.544
flat angles P-C4'-P energy: -40.858
tors. eta vs tors. theta energy: -59.672
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -737.555389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.555389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.305389 (E_RNA)
where:
Base-Base interactions energy: -496.263
where: short stacking energy: -214.770
Base-Backbone interact. energy: -2.056
local terms energy: -260.987038
where:
bonds (distance) C4'-P energy: -54.746
bonds (distance) P-C4' energy: -55.290
flat angles C4'-P-C4' energy: -53.369
flat angles P-C4'-P energy: -35.742
tors. eta vs tors. theta energy: -61.839
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -658.826041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.826041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.576041 (E_RNA)
where:
Base-Base interactions energy: -447.272
where: short stacking energy: -194.211
Base-Backbone interact. energy: -0.334
local terms energy: -232.970371
where:
bonds (distance) C4'-P energy: -51.756
bonds (distance) P-C4' energy: -57.446
flat angles C4'-P-C4' energy: -47.253
flat angles P-C4'-P energy: -32.305
tors. eta vs tors. theta energy: -44.210
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -600.756401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.756401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.506401 (E_RNA)
where:
Base-Base interactions energy: -389.601
where: short stacking energy: -190.362
Base-Backbone interact. energy: -1.289
local terms energy: -231.616346
where:
bonds (distance) C4'-P energy: -53.434
bonds (distance) P-C4' energy: -45.830
flat angles C4'-P-C4' energy: -39.214
flat angles P-C4'-P energy: -38.935
tors. eta vs tors. theta energy: -54.203
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -545.511207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.511207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.261207 (E_RNA)
where:
Base-Base interactions energy: -368.993
where: short stacking energy: -161.396
Base-Backbone interact. energy: 1.937
local terms energy: -200.205835
where:
bonds (distance) C4'-P energy: -43.872
bonds (distance) P-C4' energy: -45.352
flat angles C4'-P-C4' energy: -48.050
flat angles P-C4'-P energy: -25.768
tors. eta vs tors. theta energy: -37.163
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -337.070737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.070737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.820737 (E_RNA)
where:
Base-Base interactions energy: -187.184
where: short stacking energy: -116.651
Base-Backbone interact. energy: -0.803
local terms energy: -170.833607
where:
bonds (distance) C4'-P energy: -52.219
bonds (distance) P-C4' energy: -37.980
flat angles C4'-P-C4' energy: -45.326
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -14.226
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -245.174550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.174550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.924550 (E_RNA)
where:
Base-Base interactions energy: -124.526
where: short stacking energy: -78.591
Base-Backbone interact. energy: -1.301
local terms energy: -141.097761
where:
bonds (distance) C4'-P energy: -48.166
bonds (distance) P-C4' energy: -53.424
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -25.017
tors. eta vs tors. theta energy: 17.793
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -214.591953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.591953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.341953 (E_RNA)
where:
Base-Base interactions energy: -92.752
where: short stacking energy: -84.335
Base-Backbone interact. energy: -1.668
local terms energy: -141.921932
where:
bonds (distance) C4'-P energy: -41.842
bonds (distance) P-C4' energy: -51.169
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -31.240
tors. eta vs tors. theta energy: 12.362
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -895.774156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.774156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.524156 (E_RNA)
where:
Base-Base interactions energy: -618.941
where: short stacking energy: -267.510
Base-Backbone interact. energy: -2.449
local terms energy: -296.134238
where:
bonds (distance) C4'-P energy: -50.936
bonds (distance) P-C4' energy: -56.730
flat angles C4'-P-C4' energy: -67.835
flat angles P-C4'-P energy: -39.480
tors. eta vs tors. theta energy: -81.153
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -814.460131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.460131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.210131 (E_RNA)
where:
Base-Base interactions energy: -550.292
where: short stacking energy: -244.912
Base-Backbone interact. energy: -1.335
local terms energy: -284.583335
where:
bonds (distance) C4'-P energy: -57.568
bonds (distance) P-C4' energy: -55.523
flat angles C4'-P-C4' energy: -65.275
flat angles P-C4'-P energy: -47.684
tors. eta vs tors. theta energy: -58.533
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -758.622920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.622920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.372920 (E_RNA)
where:
Base-Base interactions energy: -527.904
where: short stacking energy: -220.741
Base-Backbone interact. energy: 1.914
local terms energy: -254.382931
where:
bonds (distance) C4'-P energy: -58.564
bonds (distance) P-C4' energy: -56.759
flat angles C4'-P-C4' energy: -54.763
flat angles P-C4'-P energy: -35.380
tors. eta vs tors. theta energy: -48.916
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -697.846310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.846310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.596310 (E_RNA)
where:
Base-Base interactions energy: -504.130
where: short stacking energy: -208.564
Base-Backbone interact. energy: -0.499
local terms energy: -214.966923
where:
bonds (distance) C4'-P energy: -37.519
bonds (distance) P-C4' energy: -54.499
flat angles C4'-P-C4' energy: -46.446
flat angles P-C4'-P energy: -34.411
tors. eta vs tors. theta energy: -42.091
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -673.316807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.316807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.066807 (E_RNA)
where:
Base-Base interactions energy: -453.992
where: short stacking energy: -228.557
Base-Backbone interact. energy: -5.811
local terms energy: -235.263452
where:
bonds (distance) C4'-P energy: -46.030
bonds (distance) P-C4' energy: -55.656
flat angles C4'-P-C4' energy: -53.711
flat angles P-C4'-P energy: -28.890
tors. eta vs tors. theta energy: -50.977
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -583.014252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.014252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.764252 (E_RNA)
where:
Base-Base interactions energy: -374.012
where: short stacking energy: -187.553
Base-Backbone interact. energy: -0.452
local terms energy: -230.299832
where:
bonds (distance) C4'-P energy: -49.467
bonds (distance) P-C4' energy: -49.535
flat angles C4'-P-C4' energy: -56.272
flat angles P-C4'-P energy: -29.810
tors. eta vs tors. theta energy: -45.216
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -534.249622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.249622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.999622 (E_RNA)
where:
Base-Base interactions energy: -363.424
where: short stacking energy: -167.248
Base-Backbone interact. energy: -0.009
local terms energy: -192.567047
where:
bonds (distance) C4'-P energy: -40.002
bonds (distance) P-C4' energy: -50.836
flat angles C4'-P-C4' energy: -46.897
flat angles P-C4'-P energy: -28.560
tors. eta vs tors. theta energy: -26.273
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -321.110863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.110863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.860863 (E_RNA)
where:
Base-Base interactions energy: -165.736
where: short stacking energy: -100.975
Base-Backbone interact. energy: -0.661
local terms energy: -176.464230
where:
bonds (distance) C4'-P energy: -52.895
bonds (distance) P-C4' energy: -45.049
flat angles C4'-P-C4' energy: -37.441
flat angles P-C4'-P energy: -31.497
tors. eta vs tors. theta energy: -9.583
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -227.898697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.898697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.648697 (E_RNA)
where:
Base-Base interactions energy: -95.904
where: short stacking energy: -80.525
Base-Backbone interact. energy: -0.364
local terms energy: -153.380281
where:
bonds (distance) C4'-P energy: -46.493
bonds (distance) P-C4' energy: -49.267
flat angles C4'-P-C4' energy: -32.735
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -0.417
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -231.902248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.902248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.652248 (E_RNA)
where:
Base-Base interactions energy: -86.206
where: short stacking energy: -65.536
Base-Backbone interact. energy: -0.838
local terms energy: -166.608138
where:
bonds (distance) C4'-P energy: -47.985
bonds (distance) P-C4' energy: -46.224
flat angles C4'-P-C4' energy: -45.476
flat angles P-C4'-P energy: -26.696
tors. eta vs tors. theta energy: -0.227
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -899.198709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.198709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.948709 (E_RNA)
where:
Base-Base interactions energy: -633.399
where: short stacking energy: -283.082
Base-Backbone interact. energy: -1.815
local terms energy: -285.734437
where:
bonds (distance) C4'-P energy: -52.550
bonds (distance) P-C4' energy: -49.173
flat angles C4'-P-C4' energy: -64.271
flat angles P-C4'-P energy: -46.086
tors. eta vs tors. theta energy: -73.655
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -830.612209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.612209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.362209 (E_RNA)
where:
Base-Base interactions energy: -577.217
where: short stacking energy: -260.461
Base-Backbone interact. energy: -0.312
local terms energy: -274.832374
where:
bonds (distance) C4'-P energy: -53.327
bonds (distance) P-C4' energy: -54.258
flat angles C4'-P-C4' energy: -56.569
flat angles P-C4'-P energy: -43.266
tors. eta vs tors. theta energy: -67.412
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -746.181302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.181302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.931302 (E_RNA)
where:
Base-Base interactions energy: -499.002
where: short stacking energy: -221.081
Base-Backbone interact. energy: -0.460
local terms energy: -268.469286
where:
bonds (distance) C4'-P energy: -54.810
bonds (distance) P-C4' energy: -54.495
flat angles C4'-P-C4' energy: -64.211
flat angles P-C4'-P energy: -42.382
tors. eta vs tors. theta energy: -52.571
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -789.075683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.075683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.825683 (E_RNA)
where:
Base-Base interactions energy: -552.964
where: short stacking energy: -244.508
Base-Backbone interact. energy: -0.282
local terms energy: -257.579902
where:
bonds (distance) C4'-P energy: -44.808
bonds (distance) P-C4' energy: -51.361
flat angles C4'-P-C4' energy: -50.777
flat angles P-C4'-P energy: -41.735
tors. eta vs tors. theta energy: -68.899
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -647.070969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.070969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.820969 (E_RNA)
where:
Base-Base interactions energy: -413.852
where: short stacking energy: -201.263
Base-Backbone interact. energy: -1.587
local terms energy: -253.382266
where:
bonds (distance) C4'-P energy: -55.603
bonds (distance) P-C4' energy: -56.051
flat angles C4'-P-C4' energy: -57.637
flat angles P-C4'-P energy: -31.992
tors. eta vs tors. theta energy: -52.099
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -551.253622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.253622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.003622 (E_RNA)
where:
Base-Base interactions energy: -344.945
where: short stacking energy: -174.371
Base-Backbone interact. energy: -1.382
local terms energy: -226.676404
where:
bonds (distance) C4'-P energy: -50.255
bonds (distance) P-C4' energy: -42.816
flat angles C4'-P-C4' energy: -55.611
flat angles P-C4'-P energy: -37.690
tors. eta vs tors. theta energy: -40.305
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -544.662167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.662167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.412167 (E_RNA)
where:
Base-Base interactions energy: -351.352
where: short stacking energy: -186.225
Base-Backbone interact. energy: 4.242
local terms energy: -219.303055
where:
bonds (distance) C4'-P energy: -41.624
bonds (distance) P-C4' energy: -51.402
flat angles C4'-P-C4' energy: -48.932
flat angles P-C4'-P energy: -35.615
tors. eta vs tors. theta energy: -41.730
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -342.870471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.870471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.620471 (E_RNA)
where:
Base-Base interactions energy: -167.994
where: short stacking energy: -111.754
Base-Backbone interact. energy: -1.127
local terms energy: -195.499906
where:
bonds (distance) C4'-P energy: -45.116
bonds (distance) P-C4' energy: -57.208
flat angles C4'-P-C4' energy: -50.364
flat angles P-C4'-P energy: -28.733
tors. eta vs tors. theta energy: -14.079
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -228.687559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.687559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.437559 (E_RNA)
where:
Base-Base interactions energy: -97.196
where: short stacking energy: -89.281
Base-Backbone interact. energy: -0.371
local terms energy: -152.870151
where:
bonds (distance) C4'-P energy: -39.077
bonds (distance) P-C4' energy: -48.146
flat angles C4'-P-C4' energy: -37.062
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -12.046
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -218.663718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.663718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.413718 (E_RNA)
where:
Base-Base interactions energy: -82.065
where: short stacking energy: -69.870
Base-Backbone interact. energy: 5.980
local terms energy: -164.328415
where:
bonds (distance) C4'-P energy: -46.938
bonds (distance) P-C4' energy: -55.800
flat angles C4'-P-C4' energy: -31.119
flat angles P-C4'-P energy: -33.551
tors. eta vs tors. theta energy: 3.080
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -886.915620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.915620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.665620 (E_RNA)
where:
Base-Base interactions energy: -621.252
where: short stacking energy: -261.515
Base-Backbone interact. energy: -0.996
local terms energy: -286.417836
where:
bonds (distance) C4'-P energy: -51.319
bonds (distance) P-C4' energy: -56.424
flat angles C4'-P-C4' energy: -59.540
flat angles P-C4'-P energy: -45.849
tors. eta vs tors. theta energy: -73.287
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -796.159461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.159461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.909461 (E_RNA)
where:
Base-Base interactions energy: -545.897
where: short stacking energy: -253.469
Base-Backbone interact. energy: -0.524
local terms energy: -271.487860
where:
bonds (distance) C4'-P energy: -51.256
bonds (distance) P-C4' energy: -54.900
flat angles C4'-P-C4' energy: -53.540
flat angles P-C4'-P energy: -43.768
tors. eta vs tors. theta energy: -68.023
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -796.187063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.187063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.937063 (E_RNA)
where:
Base-Base interactions energy: -546.750
where: short stacking energy: -243.160
Base-Backbone interact. energy: -0.630
local terms energy: -270.557368
where:
bonds (distance) C4'-P energy: -53.289
bonds (distance) P-C4' energy: -55.887
flat angles C4'-P-C4' energy: -58.908
flat angles P-C4'-P energy: -29.677
tors. eta vs tors. theta energy: -72.796
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -774.360561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.360561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.110561 (E_RNA)
where:
Base-Base interactions energy: -535.841
where: short stacking energy: -259.839
Base-Backbone interact. energy: -1.564
local terms energy: -258.706213
where:
bonds (distance) C4'-P energy: -49.097
bonds (distance) P-C4' energy: -53.182
flat angles C4'-P-C4' energy: -53.020
flat angles P-C4'-P energy: -34.746
tors. eta vs tors. theta energy: -68.662
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -669.376528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.376528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.126528 (E_RNA)
where:
Base-Base interactions energy: -431.884
where: short stacking energy: -222.097
Base-Backbone interact. energy: -0.683
local terms energy: -258.559269
where:
bonds (distance) C4'-P energy: -48.031
bonds (distance) P-C4' energy: -58.256
flat angles C4'-P-C4' energy: -60.268
flat angles P-C4'-P energy: -34.336
tors. eta vs tors. theta energy: -57.668
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -579.243832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.243832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.993832 (E_RNA)
where:
Base-Base interactions energy: -374.545
where: short stacking energy: -195.781
Base-Backbone interact. energy: -1.944
local terms energy: -224.504467
where:
bonds (distance) C4'-P energy: -50.112
bonds (distance) P-C4' energy: -48.568
flat angles C4'-P-C4' energy: -44.498
flat angles P-C4'-P energy: -30.072
tors. eta vs tors. theta energy: -51.254
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -526.971196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.971196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.721196 (E_RNA)
where:
Base-Base interactions energy: -327.571
where: short stacking energy: -169.872
Base-Backbone interact. energy: -1.157
local terms energy: -219.994041
where:
bonds (distance) C4'-P energy: -45.730
bonds (distance) P-C4' energy: -46.005
flat angles C4'-P-C4' energy: -61.794
flat angles P-C4'-P energy: -26.147
tors. eta vs tors. theta energy: -40.319
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -274.299200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.299200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.049200 (E_RNA)
where:
Base-Base interactions energy: -134.577
where: short stacking energy: -87.379
Base-Backbone interact. energy: -0.024
local terms energy: -161.447539
where:
bonds (distance) C4'-P energy: -42.589
bonds (distance) P-C4' energy: -46.214
flat angles C4'-P-C4' energy: -43.943
flat angles P-C4'-P energy: -31.119
tors. eta vs tors. theta energy: 2.418
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -321.752615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.752615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.502615 (E_RNA)
where:
Base-Base interactions energy: -161.065
where: short stacking energy: -109.167
Base-Backbone interact. energy: 0.414
local terms energy: -182.851897
where:
bonds (distance) C4'-P energy: -42.724
bonds (distance) P-C4' energy: -51.901
flat angles C4'-P-C4' energy: -45.537
flat angles P-C4'-P energy: -31.007
tors. eta vs tors. theta energy: -11.682
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -212.856816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.856816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.606816 (E_RNA)
where:
Base-Base interactions energy: -70.673
where: short stacking energy: -57.398
Base-Backbone interact. energy: 1.599
local terms energy: -165.532797
where:
bonds (distance) C4'-P energy: -37.562
bonds (distance) P-C4' energy: -57.057
flat angles C4'-P-C4' energy: -49.334
flat angles P-C4'-P energy: -35.760
tors. eta vs tors. theta energy: 14.181
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -887.967681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.967681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.717681 (E_RNA)
where:
Base-Base interactions energy: -619.319
where: short stacking energy: -268.943
Base-Backbone interact. energy: -0.913
local terms energy: -289.485218
where:
bonds (distance) C4'-P energy: -52.029
bonds (distance) P-C4' energy: -53.146
flat angles C4'-P-C4' energy: -61.601
flat angles P-C4'-P energy: -45.089
tors. eta vs tors. theta energy: -77.621
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -810.571470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.571470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.321470 (E_RNA)
where:
Base-Base interactions energy: -566.356
where: short stacking energy: -254.352
Base-Backbone interact. energy: -0.478
local terms energy: -265.487426
where:
bonds (distance) C4'-P energy: -53.009
bonds (distance) P-C4' energy: -58.565
flat angles C4'-P-C4' energy: -48.346
flat angles P-C4'-P energy: -31.771
tors. eta vs tors. theta energy: -73.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -810.283519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.283519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.033519 (E_RNA)
where:
Base-Base interactions energy: -550.689
where: short stacking energy: -265.578
Base-Backbone interact. energy: 0.285
local terms energy: -281.628694
where:
bonds (distance) C4'-P energy: -56.078
bonds (distance) P-C4' energy: -54.799
flat angles C4'-P-C4' energy: -57.496
flat angles P-C4'-P energy: -34.650
tors. eta vs tors. theta energy: -78.606
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -776.456840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.456840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.206840 (E_RNA)
where:
Base-Base interactions energy: -545.514
where: short stacking energy: -246.178
Base-Backbone interact. energy: 0.322
local terms energy: -253.015083
where:
bonds (distance) C4'-P energy: -43.711
bonds (distance) P-C4' energy: -53.696
flat angles C4'-P-C4' energy: -58.811
flat angles P-C4'-P energy: -33.512
tors. eta vs tors. theta energy: -63.285
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -668.022411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.022411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.772411 (E_RNA)
where:
Base-Base interactions energy: -450.551
where: short stacking energy: -190.795
Base-Backbone interact. energy: -2.381
local terms energy: -236.840266
where:
bonds (distance) C4'-P energy: -53.061
bonds (distance) P-C4' energy: -54.458
flat angles C4'-P-C4' energy: -55.939
flat angles P-C4'-P energy: -28.204
tors. eta vs tors. theta energy: -45.179
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -607.471369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.471369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.221369 (E_RNA)
where:
Base-Base interactions energy: -420.813
where: short stacking energy: -214.619
Base-Backbone interact. energy: -0.620
local terms energy: -207.788459
where:
bonds (distance) C4'-P energy: -33.370
bonds (distance) P-C4' energy: -42.857
flat angles C4'-P-C4' energy: -51.583
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -54.994
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -524.318026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.318026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.068026 (E_RNA)
where:
Base-Base interactions energy: -337.645
where: short stacking energy: -176.258
Base-Backbone interact. energy: 1.200
local terms energy: -209.623460
where:
bonds (distance) C4'-P energy: -45.290
bonds (distance) P-C4' energy: -48.557
flat angles C4'-P-C4' energy: -47.826
flat angles P-C4'-P energy: -33.430
tors. eta vs tors. theta energy: -34.520
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -268.616448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.616448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.366448 (E_RNA)
where:
Base-Base interactions energy: -129.147
where: short stacking energy: -94.343
Base-Backbone interact. energy: -1.536
local terms energy: -159.683174
where:
bonds (distance) C4'-P energy: -44.351
bonds (distance) P-C4' energy: -38.688
flat angles C4'-P-C4' energy: -47.486
flat angles P-C4'-P energy: -30.052
tors. eta vs tors. theta energy: 0.893
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -312.803414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.803414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.553414 (E_RNA)
where:
Base-Base interactions energy: -164.288
where: short stacking energy: -102.100
Base-Backbone interact. energy: -1.292
local terms energy: -168.972859
where:
bonds (distance) C4'-P energy: -48.171
bonds (distance) P-C4' energy: -46.428
flat angles C4'-P-C4' energy: -42.653
flat angles P-C4'-P energy: -32.836
tors. eta vs tors. theta energy: 1.115
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -205.206814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.206814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.956814 (E_RNA)
where:
Base-Base interactions energy: -85.383
where: short stacking energy: -76.250
Base-Backbone interact. energy: 0.539
local terms energy: -142.112768
where:
bonds (distance) C4'-P energy: -48.498
bonds (distance) P-C4' energy: -44.238
flat angles C4'-P-C4' energy: -36.915
flat angles P-C4'-P energy: -18.469
tors. eta vs tors. theta energy: 6.006
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -871.855905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.855905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.605905 (E_RNA)
where:
Base-Base interactions energy: -604.598
where: short stacking energy: -260.596
Base-Backbone interact. energy: -1.091
local terms energy: -287.916572
where:
bonds (distance) C4'-P energy: -55.381
bonds (distance) P-C4' energy: -63.858
flat angles C4'-P-C4' energy: -57.268
flat angles P-C4'-P energy: -43.407
tors. eta vs tors. theta energy: -68.002
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -843.862292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.862292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.612292 (E_RNA)
where:
Base-Base interactions energy: -576.457
where: short stacking energy: -248.366
Base-Backbone interact. energy: -0.983
local terms energy: -288.172154
where:
bonds (distance) C4'-P energy: -52.941
bonds (distance) P-C4' energy: -59.437
flat angles C4'-P-C4' energy: -58.276
flat angles P-C4'-P energy: -38.029
tors. eta vs tors. theta energy: -79.489
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -820.799927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.799927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.549927 (E_RNA)
where:
Base-Base interactions energy: -554.212
where: short stacking energy: -256.702
Base-Backbone interact. energy: -1.181
local terms energy: -287.156609
where:
bonds (distance) C4'-P energy: -55.182
bonds (distance) P-C4' energy: -61.806
flat angles C4'-P-C4' energy: -56.870
flat angles P-C4'-P energy: -36.834
tors. eta vs tors. theta energy: -76.465
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -775.437992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.437992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.187992 (E_RNA)
where:
Base-Base interactions energy: -524.620
where: short stacking energy: -246.492
Base-Backbone interact. energy: -0.233
local terms energy: -272.334676
where:
bonds (distance) C4'-P energy: -49.744
bonds (distance) P-C4' energy: -56.502
flat angles C4'-P-C4' energy: -61.964
flat angles P-C4'-P energy: -37.863
tors. eta vs tors. theta energy: -66.261
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -657.366286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.366286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.116286 (E_RNA)
where:
Base-Base interactions energy: -442.013
where: short stacking energy: -210.915
Base-Backbone interact. energy: -0.888
local terms energy: -236.214996
where:
bonds (distance) C4'-P energy: -46.334
bonds (distance) P-C4' energy: -52.785
flat angles C4'-P-C4' energy: -53.023
flat angles P-C4'-P energy: -33.874
tors. eta vs tors. theta energy: -50.198
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -575.194463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.194463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.944463 (E_RNA)
where:
Base-Base interactions energy: -386.854
where: short stacking energy: -169.333
Base-Backbone interact. energy: -1.673
local terms energy: -208.417340
where:
bonds (distance) C4'-P energy: -47.694
bonds (distance) P-C4' energy: -51.053
flat angles C4'-P-C4' energy: -50.054
flat angles P-C4'-P energy: -18.185
tors. eta vs tors. theta energy: -41.431
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -606.738412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.738412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.488412 (E_RNA)
where:
Base-Base interactions energy: -401.154
where: short stacking energy: -196.955
Base-Backbone interact. energy: -0.858
local terms energy: -226.476363
where:
bonds (distance) C4'-P energy: -43.225
bonds (distance) P-C4' energy: -47.248
flat angles C4'-P-C4' energy: -50.722
flat angles P-C4'-P energy: -41.495
tors. eta vs tors. theta energy: -43.786
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -334.909610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.909610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.659610 (E_RNA)
where:
Base-Base interactions energy: -177.314
where: short stacking energy: -114.307
Base-Backbone interact. energy: -0.590
local terms energy: -178.756531
where:
bonds (distance) C4'-P energy: -37.855
bonds (distance) P-C4' energy: -49.808
flat angles C4'-P-C4' energy: -46.584
flat angles P-C4'-P energy: -26.492
tors. eta vs tors. theta energy: -18.018
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -271.462361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.462361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.212361 (E_RNA)
where:
Base-Base interactions energy: -115.651
where: short stacking energy: -79.713
Base-Backbone interact. energy: -0.778
local terms energy: -176.783731
where:
bonds (distance) C4'-P energy: -50.649
bonds (distance) P-C4' energy: -43.979
flat angles C4'-P-C4' energy: -40.524
flat angles P-C4'-P energy: -32.736
tors. eta vs tors. theta energy: -8.896
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -247.514494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.514494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.264494 (E_RNA)
where:
Base-Base interactions energy: -98.641
where: short stacking energy: -77.155
Base-Backbone interact. energy: -0.900
local terms energy: -169.722806
where:
bonds (distance) C4'-P energy: -41.343
bonds (distance) P-C4' energy: -43.968
flat angles C4'-P-C4' energy: -51.360
flat angles P-C4'-P energy: -28.049
tors. eta vs tors. theta energy: -5.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -860.926935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.926935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.676935 (E_RNA)
where:
Base-Base interactions energy: -593.089
where: short stacking energy: -271.148
Base-Backbone interact. energy: -0.228
local terms energy: -289.359927
where:
bonds (distance) C4'-P energy: -60.772
bonds (distance) P-C4' energy: -57.783
flat angles C4'-P-C4' energy: -62.862
flat angles P-C4'-P energy: -37.951
tors. eta vs tors. theta energy: -69.992
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -880.659643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.659643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.409643 (E_RNA)
where:
Base-Base interactions energy: -614.565
where: short stacking energy: -274.732
Base-Backbone interact. energy: -0.936
local terms energy: -286.908492
where:
bonds (distance) C4'-P energy: -49.656
bonds (distance) P-C4' energy: -58.602
flat angles C4'-P-C4' energy: -59.436
flat angles P-C4'-P energy: -42.002
tors. eta vs tors. theta energy: -77.212
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -800.713508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.713508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.463508 (E_RNA)
where:
Base-Base interactions energy: -549.559
where: short stacking energy: -242.890
Base-Backbone interact. energy: 0.253
local terms energy: -273.157198
where:
bonds (distance) C4'-P energy: -60.200
bonds (distance) P-C4' energy: -50.908
flat angles C4'-P-C4' energy: -55.064
flat angles P-C4'-P energy: -35.797
tors. eta vs tors. theta energy: -71.189
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -759.842560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.842560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.592560 (E_RNA)
where:
Base-Base interactions energy: -507.491
where: short stacking energy: -223.236
Base-Backbone interact. energy: -2.558
local terms energy: -271.543671
where:
bonds (distance) C4'-P energy: -58.751
bonds (distance) P-C4' energy: -57.333
flat angles C4'-P-C4' energy: -56.730
flat angles P-C4'-P energy: -37.529
tors. eta vs tors. theta energy: -61.201
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -628.848749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.848749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.598749 (E_RNA)
where:
Base-Base interactions energy: -435.453
where: short stacking energy: -205.474
Base-Backbone interact. energy: 4.409
local terms energy: -219.554396
where:
bonds (distance) C4'-P energy: -39.623
bonds (distance) P-C4' energy: -45.018
flat angles C4'-P-C4' energy: -61.734
flat angles P-C4'-P energy: -27.095
tors. eta vs tors. theta energy: -46.085
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -635.853098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.853098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.603098 (E_RNA)
where:
Base-Base interactions energy: -426.929
where: short stacking energy: -200.695
Base-Backbone interact. energy: 0.010
local terms energy: -230.683956
where:
bonds (distance) C4'-P energy: -45.312
bonds (distance) P-C4' energy: -52.759
flat angles C4'-P-C4' energy: -52.286
flat angles P-C4'-P energy: -24.320
tors. eta vs tors. theta energy: -56.008
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -576.482354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.482354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.232354 (E_RNA)
where:
Base-Base interactions energy: -374.938
where: short stacking energy: -182.862
Base-Backbone interact. energy: -2.719
local terms energy: -220.575055
where:
bonds (distance) C4'-P energy: -52.129
bonds (distance) P-C4' energy: -51.181
flat angles C4'-P-C4' energy: -47.789
flat angles P-C4'-P energy: -32.769
tors. eta vs tors. theta energy: -36.708
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -355.004003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.004003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.754003 (E_RNA)
where:
Base-Base interactions energy: -185.726
where: short stacking energy: -114.672
Base-Backbone interact. energy: -0.772
local terms energy: -190.256036
where:
bonds (distance) C4'-P energy: -49.734
bonds (distance) P-C4' energy: -47.377
flat angles C4'-P-C4' energy: -45.262
flat angles P-C4'-P energy: -27.526
tors. eta vs tors. theta energy: -20.357
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -268.622428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.622428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.372428 (E_RNA)
where:
Base-Base interactions energy: -136.704
where: short stacking energy: -87.851
Base-Backbone interact. energy: 0.825
local terms energy: -154.493510
where:
bonds (distance) C4'-P energy: -41.291
bonds (distance) P-C4' energy: -37.896
flat angles C4'-P-C4' energy: -41.033
flat angles P-C4'-P energy: -33.786
tors. eta vs tors. theta energy: -0.488
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -239.441766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.441766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.191766 (E_RNA)
where:
Base-Base interactions energy: -101.905
where: short stacking energy: -92.437
Base-Backbone interact. energy: -0.402
local terms energy: -158.884966
where:
bonds (distance) C4'-P energy: -32.850
bonds (distance) P-C4' energy: -46.077
flat angles C4'-P-C4' energy: -44.602
flat angles P-C4'-P energy: -27.713
tors. eta vs tors. theta energy: -7.643
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -873.201379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.201379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.951379 (E_RNA)
where:
Base-Base interactions energy: -601.270
where: short stacking energy: -262.036
Base-Backbone interact. energy: -0.156
local terms energy: -293.524550
where:
bonds (distance) C4'-P energy: -58.909
bonds (distance) P-C4' energy: -48.407
flat angles C4'-P-C4' energy: -68.738
flat angles P-C4'-P energy: -40.033
tors. eta vs tors. theta energy: -77.438
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -859.317864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.317864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.067864 (E_RNA)
where:
Base-Base interactions energy: -613.332
where: short stacking energy: -262.604
Base-Backbone interact. energy: -1.013
local terms energy: -266.723407
where:
bonds (distance) C4'-P energy: -45.427
bonds (distance) P-C4' energy: -43.638
flat angles C4'-P-C4' energy: -60.209
flat angles P-C4'-P energy: -41.540
tors. eta vs tors. theta energy: -75.910
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -821.371077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.371077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.121077 (E_RNA)
where:
Base-Base interactions energy: -571.298
where: short stacking energy: -239.733
Base-Backbone interact. energy: 0.111
local terms energy: -271.934201
where:
bonds (distance) C4'-P energy: -47.726
bonds (distance) P-C4' energy: -50.919
flat angles C4'-P-C4' energy: -59.158
flat angles P-C4'-P energy: -41.395
tors. eta vs tors. theta energy: -72.737
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -773.729199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.729199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.479199 (E_RNA)
where:
Base-Base interactions energy: -525.495
where: short stacking energy: -244.413
Base-Backbone interact. energy: -0.869
local terms energy: -269.115463
where:
bonds (distance) C4'-P energy: -48.841
bonds (distance) P-C4' energy: -63.936
flat angles C4'-P-C4' energy: -55.853
flat angles P-C4'-P energy: -29.601
tors. eta vs tors. theta energy: -70.884
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -657.084991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.084991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.834991 (E_RNA)
where:
Base-Base interactions energy: -435.719
where: short stacking energy: -206.065
Base-Backbone interact. energy: -1.174
local terms energy: -241.941814
where:
bonds (distance) C4'-P energy: -51.888
bonds (distance) P-C4' energy: -57.054
flat angles C4'-P-C4' energy: -51.410
flat angles P-C4'-P energy: -32.166
tors. eta vs tors. theta energy: -49.424
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -663.373130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.373130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.123130 (E_RNA)
where:
Base-Base interactions energy: -466.705
where: short stacking energy: -218.973
Base-Backbone interact. energy: 0.283
local terms energy: -218.701614
where:
bonds (distance) C4'-P energy: -40.000
bonds (distance) P-C4' energy: -35.764
flat angles C4'-P-C4' energy: -51.338
flat angles P-C4'-P energy: -31.306
tors. eta vs tors. theta energy: -60.294
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -604.888966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.888966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.638966 (E_RNA)
where:
Base-Base interactions energy: -379.961
where: short stacking energy: -198.843
Base-Backbone interact. energy: 1.539
local terms energy: -248.217508
where:
bonds (distance) C4'-P energy: -54.491
bonds (distance) P-C4' energy: -57.582
flat angles C4'-P-C4' energy: -51.843
flat angles P-C4'-P energy: -32.471
tors. eta vs tors. theta energy: -51.831
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -397.989864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.989864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.739864 (E_RNA)
where:
Base-Base interactions energy: -238.286
where: short stacking energy: -117.977
Base-Backbone interact. energy: -1.121
local terms energy: -180.332505
where:
bonds (distance) C4'-P energy: -46.136
bonds (distance) P-C4' energy: -53.284
flat angles C4'-P-C4' energy: -44.078
flat angles P-C4'-P energy: -32.133
tors. eta vs tors. theta energy: -4.701
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -263.229368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.229368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.979368 (E_RNA)
where:
Base-Base interactions energy: -107.831
where: short stacking energy: -78.041
Base-Backbone interact. energy: -0.168
local terms energy: -176.980268
where:
bonds (distance) C4'-P energy: -37.466
bonds (distance) P-C4' energy: -56.587
flat angles C4'-P-C4' energy: -50.680
flat angles P-C4'-P energy: -26.595
tors. eta vs tors. theta energy: -5.653
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -218.495886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.495886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.245886 (E_RNA)
where:
Base-Base interactions energy: -87.484
where: short stacking energy: -85.925
Base-Backbone interact. energy: -0.659
local terms energy: -152.102740
where:
bonds (distance) C4'-P energy: -32.566
bonds (distance) P-C4' energy: -54.952
flat angles C4'-P-C4' energy: -44.756
flat angles P-C4'-P energy: -16.392
tors. eta vs tors. theta energy: -3.437
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -875.477502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.477502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.227502 (E_RNA)
where:
Base-Base interactions energy: -608.839
where: short stacking energy: -264.688
Base-Backbone interact. energy: -0.668
local terms energy: -287.721055
where:
bonds (distance) C4'-P energy: -50.165
bonds (distance) P-C4' energy: -55.261
flat angles C4'-P-C4' energy: -63.422
flat angles P-C4'-P energy: -42.918
tors. eta vs tors. theta energy: -75.956
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -862.793698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.793698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.543698 (E_RNA)
where:
Base-Base interactions energy: -602.374
where: short stacking energy: -262.466
Base-Backbone interact. energy: -1.354
local terms energy: -280.816232
where:
bonds (distance) C4'-P energy: -54.295
bonds (distance) P-C4' energy: -53.325
flat angles C4'-P-C4' energy: -65.480
flat angles P-C4'-P energy: -36.688
tors. eta vs tors. theta energy: -71.028
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -822.368585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.368585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.118585 (E_RNA)
where:
Base-Base interactions energy: -577.584
where: short stacking energy: -247.368
Base-Backbone interact. energy: 2.655
local terms energy: -269.189611
where:
bonds (distance) C4'-P energy: -60.327
bonds (distance) P-C4' energy: -61.538
flat angles C4'-P-C4' energy: -51.352
flat angles P-C4'-P energy: -34.278
tors. eta vs tors. theta energy: -61.694
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -782.537925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.537925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.287925 (E_RNA)
where:
Base-Base interactions energy: -536.100
where: short stacking energy: -239.388
Base-Backbone interact. energy: 1.058
local terms energy: -269.245505
where:
bonds (distance) C4'-P energy: -48.707
bonds (distance) P-C4' energy: -62.677
flat angles C4'-P-C4' energy: -56.440
flat angles P-C4'-P energy: -42.158
tors. eta vs tors. theta energy: -59.264
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -675.072058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.072058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.822058 (E_RNA)
where:
Base-Base interactions energy: -454.139
where: short stacking energy: -230.179
Base-Backbone interact. energy: -0.772
local terms energy: -241.911049
where:
bonds (distance) C4'-P energy: -45.081
bonds (distance) P-C4' energy: -45.964
flat angles C4'-P-C4' energy: -54.621
flat angles P-C4'-P energy: -30.306
tors. eta vs tors. theta energy: -65.939
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -617.321863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.321863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.071863 (E_RNA)
where:
Base-Base interactions energy: -421.056
where: short stacking energy: -188.729
Base-Backbone interact. energy: 0.226
local terms energy: -218.241902
where:
bonds (distance) C4'-P energy: -47.101
bonds (distance) P-C4' energy: -47.917
flat angles C4'-P-C4' energy: -43.881
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -55.049
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -597.354143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.354143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.104143 (E_RNA)
where:
Base-Base interactions energy: -397.360
where: short stacking energy: -188.499
Base-Backbone interact. energy: -1.106
local terms energy: -220.638534
where:
bonds (distance) C4'-P energy: -43.352
bonds (distance) P-C4' energy: -49.007
flat angles C4'-P-C4' energy: -54.943
flat angles P-C4'-P energy: -30.635
tors. eta vs tors. theta energy: -42.702
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -422.895370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.895370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.645370 (E_RNA)
where:
Base-Base interactions energy: -246.739
where: short stacking energy: -124.905
Base-Backbone interact. energy: -0.601
local terms energy: -197.305092
where:
bonds (distance) C4'-P energy: -53.242
bonds (distance) P-C4' energy: -39.984
flat angles C4'-P-C4' energy: -48.154
flat angles P-C4'-P energy: -39.636
tors. eta vs tors. theta energy: -16.289
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -233.827519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.827519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.577519 (E_RNA)
where:
Base-Base interactions energy: -97.387
where: short stacking energy: -85.207
Base-Backbone interact. energy: -3.020
local terms energy: -155.170688
where:
bonds (distance) C4'-P energy: -40.799
bonds (distance) P-C4' energy: -55.565
flat angles C4'-P-C4' energy: -36.830
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: 1.363
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -215.511847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.511847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.261847 (E_RNA)
where:
Base-Base interactions energy: -81.183
where: short stacking energy: -75.815
Base-Backbone interact. energy: 2.289
local terms energy: -158.367616
where:
bonds (distance) C4'-P energy: -38.147
bonds (distance) P-C4' energy: -48.073
flat angles C4'-P-C4' energy: -45.794
flat angles P-C4'-P energy: -32.879
tors. eta vs tors. theta energy: 6.526
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -903.318705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.318705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.068705 (E_RNA)
where:
Base-Base interactions energy: -623.114
where: short stacking energy: -276.106
Base-Backbone interact. energy: -1.352
local terms energy: -300.602442
where:
bonds (distance) C4'-P energy: -53.623
bonds (distance) P-C4' energy: -61.471
flat angles C4'-P-C4' energy: -64.027
flat angles P-C4'-P energy: -47.705
tors. eta vs tors. theta energy: -73.777
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -862.867307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.867307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.617307 (E_RNA)
where:
Base-Base interactions energy: -609.915
where: short stacking energy: -255.186
Base-Backbone interact. energy: -2.006
local terms energy: -272.696503
where:
bonds (distance) C4'-P energy: -53.360
bonds (distance) P-C4' energy: -49.407
flat angles C4'-P-C4' energy: -60.123
flat angles P-C4'-P energy: -39.500
tors. eta vs tors. theta energy: -70.306
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -811.645908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.645908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.395908 (E_RNA)
where:
Base-Base interactions energy: -559.999
where: short stacking energy: -234.079
Base-Backbone interact. energy: -0.743
local terms energy: -272.653611
where:
bonds (distance) C4'-P energy: -48.859
bonds (distance) P-C4' energy: -64.495
flat angles C4'-P-C4' energy: -58.229
flat angles P-C4'-P energy: -39.380
tors. eta vs tors. theta energy: -61.692
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -777.992231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.992231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.742231 (E_RNA)
where:
Base-Base interactions energy: -530.557
where: short stacking energy: -248.218
Base-Backbone interact. energy: -0.574
local terms energy: -268.611131
where:
bonds (distance) C4'-P energy: -54.430
bonds (distance) P-C4' energy: -51.436
flat angles C4'-P-C4' energy: -62.818
flat angles P-C4'-P energy: -33.820
tors. eta vs tors. theta energy: -66.107
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -723.962349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.962349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.712349 (E_RNA)
where:
Base-Base interactions energy: -496.695
where: short stacking energy: -249.348
Base-Backbone interact. energy: 0.459
local terms energy: -249.475991
where:
bonds (distance) C4'-P energy: -43.702
bonds (distance) P-C4' energy: -49.835
flat angles C4'-P-C4' energy: -59.698
flat angles P-C4'-P energy: -32.283
tors. eta vs tors. theta energy: -63.958
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -636.543437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.543437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.293437 (E_RNA)
where:
Base-Base interactions energy: -420.546
where: short stacking energy: -191.498
Base-Backbone interact. energy: -1.086
local terms energy: -236.661014
where:
bonds (distance) C4'-P energy: -48.209
bonds (distance) P-C4' energy: -48.968
flat angles C4'-P-C4' energy: -47.216
flat angles P-C4'-P energy: -41.222
tors. eta vs tors. theta energy: -51.045
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -578.202270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.202270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.952270 (E_RNA)
where:
Base-Base interactions energy: -359.205
where: short stacking energy: -173.920
Base-Backbone interact. energy: 1.819
local terms energy: -242.566088
where:
bonds (distance) C4'-P energy: -51.016
bonds (distance) P-C4' energy: -54.990
flat angles C4'-P-C4' energy: -54.294
flat angles P-C4'-P energy: -38.245
tors. eta vs tors. theta energy: -44.021
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -453.866165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.866165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.616165 (E_RNA)
where:
Base-Base interactions energy: -295.402
where: short stacking energy: -143.740
Base-Backbone interact. energy: -1.305
local terms energy: -178.910086
where:
bonds (distance) C4'-P energy: -46.508
bonds (distance) P-C4' energy: -46.135
flat angles C4'-P-C4' energy: -45.866
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -21.052
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -224.616636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.616636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.366636 (E_RNA)
where:
Base-Base interactions energy: -81.879
where: short stacking energy: -65.729
Base-Backbone interact. energy: 3.792
local terms energy: -168.279814
where:
bonds (distance) C4'-P energy: -45.772
bonds (distance) P-C4' energy: -43.421
flat angles C4'-P-C4' energy: -44.395
flat angles P-C4'-P energy: -34.066
tors. eta vs tors. theta energy: -0.627
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -207.871997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.871997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.621997 (E_RNA)
where:
Base-Base interactions energy: -90.428
where: short stacking energy: -78.508
Base-Backbone interact. energy: 2.041
local terms energy: -141.235026
where:
bonds (distance) C4'-P energy: -48.289
bonds (distance) P-C4' energy: -40.798
flat angles C4'-P-C4' energy: -47.120
flat angles P-C4'-P energy: -17.638
tors. eta vs tors. theta energy: 12.611
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -895.882264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.882264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.632264 (E_RNA)
where:
Base-Base interactions energy: -620.888
where: short stacking energy: -271.712
Base-Backbone interact. energy: 0.971
local terms energy: -297.715267
where:
bonds (distance) C4'-P energy: -52.326
bonds (distance) P-C4' energy: -55.955
flat angles C4'-P-C4' energy: -62.988
flat angles P-C4'-P energy: -49.188
tors. eta vs tors. theta energy: -77.258
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -873.504495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.504495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.254495 (E_RNA)
where:
Base-Base interactions energy: -614.669
where: short stacking energy: -261.562
Base-Backbone interact. energy: -0.672
local terms energy: -279.913907
where:
bonds (distance) C4'-P energy: -57.032
bonds (distance) P-C4' energy: -56.840
flat angles C4'-P-C4' energy: -61.218
flat angles P-C4'-P energy: -33.692
tors. eta vs tors. theta energy: -71.132
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -806.309538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.309538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.059538 (E_RNA)
where:
Base-Base interactions energy: -559.849
where: short stacking energy: -245.703
Base-Backbone interact. energy: 0.260
local terms energy: -268.470342
where:
bonds (distance) C4'-P energy: -54.740
bonds (distance) P-C4' energy: -56.908
flat angles C4'-P-C4' energy: -55.742
flat angles P-C4'-P energy: -34.664
tors. eta vs tors. theta energy: -66.416
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -763.385867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.385867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.135867 (E_RNA)
where:
Base-Base interactions energy: -517.555
where: short stacking energy: -236.419
Base-Backbone interact. energy: 2.412
local terms energy: -269.992838
where:
bonds (distance) C4'-P energy: -53.354
bonds (distance) P-C4' energy: -57.250
flat angles C4'-P-C4' energy: -60.755
flat angles P-C4'-P energy: -37.901
tors. eta vs tors. theta energy: -60.734
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -710.987658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.987658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.737658 (E_RNA)
where:
Base-Base interactions energy: -485.867
where: short stacking energy: -225.592
Base-Backbone interact. energy: -1.445
local terms energy: -245.426113
where:
bonds (distance) C4'-P energy: -48.928
bonds (distance) P-C4' energy: -49.995
flat angles C4'-P-C4' energy: -53.086
flat angles P-C4'-P energy: -34.400
tors. eta vs tors. theta energy: -59.017
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -628.197555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.197555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.947555 (E_RNA)
where:
Base-Base interactions energy: -429.888
where: short stacking energy: -183.328
Base-Backbone interact. energy: -0.825
local terms energy: -219.234681
where:
bonds (distance) C4'-P energy: -42.233
bonds (distance) P-C4' energy: -42.002
flat angles C4'-P-C4' energy: -52.394
flat angles P-C4'-P energy: -35.001
tors. eta vs tors. theta energy: -47.605
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -598.701942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.701942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.451942 (E_RNA)
where:
Base-Base interactions energy: -401.842
where: short stacking energy: -206.049
Base-Backbone interact. energy: -0.043
local terms energy: -218.566994
where:
bonds (distance) C4'-P energy: -40.491
bonds (distance) P-C4' energy: -34.294
flat angles C4'-P-C4' energy: -51.529
flat angles P-C4'-P energy: -37.455
tors. eta vs tors. theta energy: -54.798
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -442.525376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.525376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.275376 (E_RNA)
where:
Base-Base interactions energy: -255.533
where: short stacking energy: -131.175
Base-Backbone interact. energy: 1.151
local terms energy: -209.893235
where:
bonds (distance) C4'-P energy: -57.768
bonds (distance) P-C4' energy: -50.816
flat angles C4'-P-C4' energy: -46.391
flat angles P-C4'-P energy: -36.491
tors. eta vs tors. theta energy: -18.427
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -241.227248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.227248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.977248 (E_RNA)
where:
Base-Base interactions energy: -104.272
where: short stacking energy: -88.209
Base-Backbone interact. energy: -0.883
local terms energy: -157.822521
where:
bonds (distance) C4'-P energy: -36.284
bonds (distance) P-C4' energy: -48.888
flat angles C4'-P-C4' energy: -42.468
flat angles P-C4'-P energy: -32.541
tors. eta vs tors. theta energy: 2.359
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -213.874832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.874832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.624832 (E_RNA)
where:
Base-Base interactions energy: -86.894
where: short stacking energy: -58.321
Base-Backbone interact. energy: -3.221
local terms energy: -145.510165
where:
bonds (distance) C4'-P energy: -48.655
bonds (distance) P-C4' energy: -47.201
flat angles C4'-P-C4' energy: -29.875
flat angles P-C4'-P energy: -28.869
tors. eta vs tors. theta energy: 9.091
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -885.767294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.767294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.517294 (E_RNA)
where:
Base-Base interactions energy: -626.350
where: short stacking energy: -261.804
Base-Backbone interact. energy: -0.555
local terms energy: -280.612129
where:
bonds (distance) C4'-P energy: -53.783
bonds (distance) P-C4' energy: -59.951
flat angles C4'-P-C4' energy: -52.897
flat angles P-C4'-P energy: -36.948
tors. eta vs tors. theta energy: -77.033
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -855.823637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.823637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.573637 (E_RNA)
where:
Base-Base interactions energy: -606.445
where: short stacking energy: -257.493
Base-Backbone interact. energy: -0.742
local terms energy: -270.386140
where:
bonds (distance) C4'-P energy: -53.612
bonds (distance) P-C4' energy: -46.014
flat angles C4'-P-C4' energy: -58.344
flat angles P-C4'-P energy: -38.114
tors. eta vs tors. theta energy: -74.302
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -808.619971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.619971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.369971 (E_RNA)
where:
Base-Base interactions energy: -553.695
where: short stacking energy: -260.308
Base-Backbone interact. energy: -3.503
local terms energy: -273.172064
where:
bonds (distance) C4'-P energy: -54.496
bonds (distance) P-C4' energy: -47.712
flat angles C4'-P-C4' energy: -62.791
flat angles P-C4'-P energy: -34.019
tors. eta vs tors. theta energy: -74.153
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -758.151383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.151383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.901383 (E_RNA)
where:
Base-Base interactions energy: -501.763
where: short stacking energy: -218.714
Base-Backbone interact. energy: -0.905
local terms energy: -277.232564
where:
bonds (distance) C4'-P energy: -64.664
bonds (distance) P-C4' energy: -59.278
flat angles C4'-P-C4' energy: -51.688
flat angles P-C4'-P energy: -41.488
tors. eta vs tors. theta energy: -60.115
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -711.500795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.500795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.250795 (E_RNA)
where:
Base-Base interactions energy: -478.758
where: short stacking energy: -222.477
Base-Backbone interact. energy: -0.217
local terms energy: -254.275605
where:
bonds (distance) C4'-P energy: -50.635
bonds (distance) P-C4' energy: -52.382
flat angles C4'-P-C4' energy: -56.196
flat angles P-C4'-P energy: -30.299
tors. eta vs tors. theta energy: -64.763
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -638.278268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.278268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.028268 (E_RNA)
where:
Base-Base interactions energy: -438.907
where: short stacking energy: -193.042
Base-Backbone interact. energy: -0.557
local terms energy: -220.564599
where:
bonds (distance) C4'-P energy: -47.909
bonds (distance) P-C4' energy: -55.991
flat angles C4'-P-C4' energy: -54.141
flat angles P-C4'-P energy: -27.203
tors. eta vs tors. theta energy: -35.321
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -572.560231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.560231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.310231 (E_RNA)
where:
Base-Base interactions energy: -380.751
where: short stacking energy: -175.161
Base-Backbone interact. energy: -0.624
local terms energy: -212.934846
where:
bonds (distance) C4'-P energy: -43.029
bonds (distance) P-C4' energy: -40.790
flat angles C4'-P-C4' energy: -52.276
flat angles P-C4'-P energy: -36.651
tors. eta vs tors. theta energy: -40.190
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -444.278504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.278504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.028504 (E_RNA)
where:
Base-Base interactions energy: -274.681
where: short stacking energy: -146.994
Base-Backbone interact. energy: 0.133
local terms energy: -191.480768
where:
bonds (distance) C4'-P energy: -42.994
bonds (distance) P-C4' energy: -47.791
flat angles C4'-P-C4' energy: -49.961
flat angles P-C4'-P energy: -27.812
tors. eta vs tors. theta energy: -22.923
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -250.629596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.629596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.379596 (E_RNA)
where:
Base-Base interactions energy: -124.194
where: short stacking energy: -76.756
Base-Backbone interact. energy: 1.269
local terms energy: -149.453949
where:
bonds (distance) C4'-P energy: -38.050
bonds (distance) P-C4' energy: -52.787
flat angles C4'-P-C4' energy: -34.211
flat angles P-C4'-P energy: -28.910
tors. eta vs tors. theta energy: 4.504
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -246.479876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.479876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.229876 (E_RNA)
where:
Base-Base interactions energy: -116.582
where: short stacking energy: -83.581
Base-Backbone interact. energy: -1.310
local terms energy: -150.337890
where:
bonds (distance) C4'-P energy: -47.149
bonds (distance) P-C4' energy: -46.039
flat angles C4'-P-C4' energy: -23.313
flat angles P-C4'-P energy: -38.606
tors. eta vs tors. theta energy: 4.769
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -887.059642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.059642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.809642 (E_RNA)
where:
Base-Base interactions energy: -615.647
where: short stacking energy: -287.983
Base-Backbone interact. energy: -4.139
local terms energy: -289.023902
where:
bonds (distance) C4'-P energy: -45.117
bonds (distance) P-C4' energy: -59.258
flat angles C4'-P-C4' energy: -59.136
flat angles P-C4'-P energy: -45.494
tors. eta vs tors. theta energy: -80.018
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -844.084962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.084962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.834962 (E_RNA)
where:
Base-Base interactions energy: -599.718
where: short stacking energy: -256.827
Base-Backbone interact. energy: -1.220
local terms energy: -264.896620
where:
bonds (distance) C4'-P energy: -48.169
bonds (distance) P-C4' energy: -48.045
flat angles C4'-P-C4' energy: -61.375
flat angles P-C4'-P energy: -37.887
tors. eta vs tors. theta energy: -69.421
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -805.763190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.763190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.513190 (E_RNA)
where:
Base-Base interactions energy: -558.273
where: short stacking energy: -250.676
Base-Backbone interact. energy: -0.347
local terms energy: -268.892365
where:
bonds (distance) C4'-P energy: -50.615
bonds (distance) P-C4' energy: -50.646
flat angles C4'-P-C4' energy: -58.861
flat angles P-C4'-P energy: -41.753
tors. eta vs tors. theta energy: -67.018
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -787.641208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.641208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.391208 (E_RNA)
where:
Base-Base interactions energy: -547.360
where: short stacking energy: -234.115
Base-Backbone interact. energy: -1.501
local terms energy: -260.530276
where:
bonds (distance) C4'-P energy: -48.357
bonds (distance) P-C4' energy: -58.721
flat angles C4'-P-C4' energy: -48.864
flat angles P-C4'-P energy: -38.396
tors. eta vs tors. theta energy: -66.192
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -680.023217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.023217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.773217 (E_RNA)
where:
Base-Base interactions energy: -455.288
where: short stacking energy: -200.682
Base-Backbone interact. energy: -0.549
local terms energy: -245.936054
where:
bonds (distance) C4'-P energy: -44.345
bonds (distance) P-C4' energy: -49.461
flat angles C4'-P-C4' energy: -62.246
flat angles P-C4'-P energy: -34.464
tors. eta vs tors. theta energy: -55.420
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -653.438226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.438226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.188226 (E_RNA)
where:
Base-Base interactions energy: -441.586
where: short stacking energy: -194.759
Base-Backbone interact. energy: -1.345
local terms energy: -232.257459
where:
bonds (distance) C4'-P energy: -53.304
bonds (distance) P-C4' energy: -52.242
flat angles C4'-P-C4' energy: -53.298
flat angles P-C4'-P energy: -30.576
tors. eta vs tors. theta energy: -42.838
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -576.870777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.870777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.620777 (E_RNA)
where:
Base-Base interactions energy: -387.275
where: short stacking energy: -182.232
Base-Backbone interact. energy: -1.354
local terms energy: -209.991001
where:
bonds (distance) C4'-P energy: -50.546
bonds (distance) P-C4' energy: -43.273
flat angles C4'-P-C4' energy: -49.924
flat angles P-C4'-P energy: -28.744
tors. eta vs tors. theta energy: -37.504
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -448.186967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.186967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.936967 (E_RNA)
where:
Base-Base interactions energy: -276.013
where: short stacking energy: -137.790
Base-Backbone interact. energy: -1.938
local terms energy: -191.985995
where:
bonds (distance) C4'-P energy: -45.134
bonds (distance) P-C4' energy: -51.675
flat angles C4'-P-C4' energy: -37.623
flat angles P-C4'-P energy: -23.846
tors. eta vs tors. theta energy: -33.708
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -236.363767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.363767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.113767 (E_RNA)
where:
Base-Base interactions energy: -91.319
where: short stacking energy: -86.238
Base-Backbone interact. energy: -1.164
local terms energy: -165.631542
where:
bonds (distance) C4'-P energy: -45.919
bonds (distance) P-C4' energy: -51.309
flat angles C4'-P-C4' energy: -40.767
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -2.962
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -235.800097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.800097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.550097 (E_RNA)
where:
Base-Base interactions energy: -102.297
where: short stacking energy: -92.176
Base-Backbone interact. energy: -0.296
local terms energy: -154.957077
where:
bonds (distance) C4'-P energy: -40.605
bonds (distance) P-C4' energy: -50.333
flat angles C4'-P-C4' energy: -36.289
flat angles P-C4'-P energy: -24.315
tors. eta vs tors. theta energy: -3.415
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -881.296615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.296615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.046615 (E_RNA)
where:
Base-Base interactions energy: -605.035
where: short stacking energy: -270.654
Base-Backbone interact. energy: -3.641
local terms energy: -294.371031
where:
bonds (distance) C4'-P energy: -56.072
bonds (distance) P-C4' energy: -60.765
flat angles C4'-P-C4' energy: -59.978
flat angles P-C4'-P energy: -42.606
tors. eta vs tors. theta energy: -74.952
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -861.641568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.641568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.391568 (E_RNA)
where:
Base-Base interactions energy: -586.386
where: short stacking energy: -243.116
Base-Backbone interact. energy: -1.782
local terms energy: -295.224230
where:
bonds (distance) C4'-P energy: -62.193
bonds (distance) P-C4' energy: -59.223
flat angles C4'-P-C4' energy: -55.886
flat angles P-C4'-P energy: -43.795
tors. eta vs tors. theta energy: -74.127
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -812.526187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.526187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.276187 (E_RNA)
where:
Base-Base interactions energy: -550.474
where: short stacking energy: -254.476
Base-Backbone interact. energy: 0.418
local terms energy: -284.220679
where:
bonds (distance) C4'-P energy: -53.790
bonds (distance) P-C4' energy: -55.373
flat angles C4'-P-C4' energy: -60.507
flat angles P-C4'-P energy: -44.918
tors. eta vs tors. theta energy: -69.632
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -777.703075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.703075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.453075 (E_RNA)
where:
Base-Base interactions energy: -532.436
where: short stacking energy: -234.354
Base-Backbone interact. energy: -1.017
local terms energy: -265.999695
where:
bonds (distance) C4'-P energy: -50.249
bonds (distance) P-C4' energy: -57.223
flat angles C4'-P-C4' energy: -62.317
flat angles P-C4'-P energy: -36.788
tors. eta vs tors. theta energy: -59.423
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -681.264168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.264168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.014168 (E_RNA)
where:
Base-Base interactions energy: -430.944
where: short stacking energy: -207.954
Base-Backbone interact. energy: -1.365
local terms energy: -270.705003
where:
bonds (distance) C4'-P energy: -58.396
bonds (distance) P-C4' energy: -53.402
flat angles C4'-P-C4' energy: -56.504
flat angles P-C4'-P energy: -41.216
tors. eta vs tors. theta energy: -61.186
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -644.877229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.877229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.627229 (E_RNA)
where:
Base-Base interactions energy: -454.699
where: short stacking energy: -194.950
Base-Backbone interact. energy: 0.521
local terms energy: -212.448697
where:
bonds (distance) C4'-P energy: -48.690
bonds (distance) P-C4' energy: -49.114
flat angles C4'-P-C4' energy: -55.370
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -36.785
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -628.071504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.071504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.821504 (E_RNA)
where:
Base-Base interactions energy: -432.796
where: short stacking energy: -211.180
Base-Backbone interact. energy: 3.147
local terms energy: -220.172695
where:
bonds (distance) C4'-P energy: -43.806
bonds (distance) P-C4' energy: -45.976
flat angles C4'-P-C4' energy: -43.173
flat angles P-C4'-P energy: -37.425
tors. eta vs tors. theta energy: -49.793
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -455.258239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.258239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.008239 (E_RNA)
where:
Base-Base interactions energy: -267.984
where: short stacking energy: -151.025
Base-Backbone interact. energy: 0.539
local terms energy: -209.563262
where:
bonds (distance) C4'-P energy: -44.948
bonds (distance) P-C4' energy: -48.978
flat angles C4'-P-C4' energy: -49.405
flat angles P-C4'-P energy: -34.927
tors. eta vs tors. theta energy: -31.305
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -238.242862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.242862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.992862 (E_RNA)
where:
Base-Base interactions energy: -83.364
where: short stacking energy: -78.676
Base-Backbone interact. energy: -1.169
local terms energy: -175.459801
where:
bonds (distance) C4'-P energy: -48.306
bonds (distance) P-C4' energy: -60.493
flat angles C4'-P-C4' energy: -45.268
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -0.578
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -233.096728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.096728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.846728 (E_RNA)
where:
Base-Base interactions energy: -118.125
where: short stacking energy: -98.255
Base-Backbone interact. energy: 2.638
local terms energy: -139.359563
where:
bonds (distance) C4'-P energy: -43.676
bonds (distance) P-C4' energy: -42.031
flat angles C4'-P-C4' energy: -36.392
flat angles P-C4'-P energy: -9.263
tors. eta vs tors. theta energy: -7.998
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -908.735353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.735353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.485353 (E_RNA)
where:
Base-Base interactions energy: -620.187
where: short stacking energy: -275.385
Base-Backbone interact. energy: -0.812
local terms energy: -309.486148
where:
bonds (distance) C4'-P energy: -59.219
bonds (distance) P-C4' energy: -55.706
flat angles C4'-P-C4' energy: -69.027
flat angles P-C4'-P energy: -46.328
tors. eta vs tors. theta energy: -79.207
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -878.536963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.536963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.286963 (E_RNA)
where:
Base-Base interactions energy: -628.222
where: short stacking energy: -260.071
Base-Backbone interact. energy: -2.146
local terms energy: -269.919433
where:
bonds (distance) C4'-P energy: -52.268
bonds (distance) P-C4' energy: -45.201
flat angles C4'-P-C4' energy: -61.779
flat angles P-C4'-P energy: -38.620
tors. eta vs tors. theta energy: -72.052
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -818.600840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.600840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.350840 (E_RNA)
where:
Base-Base interactions energy: -562.662
where: short stacking energy: -254.031
Base-Backbone interact. energy: -0.371
local terms energy: -277.317816
where:
bonds (distance) C4'-P energy: -53.543
bonds (distance) P-C4' energy: -56.141
flat angles C4'-P-C4' energy: -65.620
flat angles P-C4'-P energy: -30.023
tors. eta vs tors. theta energy: -71.991
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -749.300221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.300221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.050221 (E_RNA)
where:
Base-Base interactions energy: -514.314
where: short stacking energy: -220.108
Base-Backbone interact. energy: -0.842
local terms energy: -255.894425
where:
bonds (distance) C4'-P energy: -54.260
bonds (distance) P-C4' energy: -54.445
flat angles C4'-P-C4' energy: -48.585
flat angles P-C4'-P energy: -43.254
tors. eta vs tors. theta energy: -55.350
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -667.668371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.668371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.418371 (E_RNA)
where:
Base-Base interactions energy: -442.589
where: short stacking energy: -173.678
Base-Backbone interact. energy: -0.358
local terms energy: -246.471517
where:
bonds (distance) C4'-P energy: -55.067
bonds (distance) P-C4' energy: -56.149
flat angles C4'-P-C4' energy: -58.728
flat angles P-C4'-P energy: -38.930
tors. eta vs tors. theta energy: -37.597
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -669.674425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.674425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.424425 (E_RNA)
where:
Base-Base interactions energy: -447.350
where: short stacking energy: -226.261
Base-Backbone interact. energy: -0.739
local terms energy: -243.336076
where:
bonds (distance) C4'-P energy: -49.510
bonds (distance) P-C4' energy: -44.104
flat angles C4'-P-C4' energy: -54.199
flat angles P-C4'-P energy: -35.477
tors. eta vs tors. theta energy: -60.045
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -588.935401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.935401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.685401 (E_RNA)
where:
Base-Base interactions energy: -387.204
where: short stacking energy: -177.333
Base-Backbone interact. energy: -0.984
local terms energy: -222.497208
where:
bonds (distance) C4'-P energy: -42.527
bonds (distance) P-C4' energy: -49.173
flat angles C4'-P-C4' energy: -60.327
flat angles P-C4'-P energy: -35.102
tors. eta vs tors. theta energy: -35.368
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -441.476299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.476299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.226299 (E_RNA)
where:
Base-Base interactions energy: -268.349
where: short stacking energy: -135.128
Base-Backbone interact. energy: -0.653
local terms energy: -194.224392
where:
bonds (distance) C4'-P energy: -42.715
bonds (distance) P-C4' energy: -57.595
flat angles C4'-P-C4' energy: -39.092
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -29.913
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -232.318129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.318129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.068129 (E_RNA)
where:
Base-Base interactions energy: -119.217
where: short stacking energy: -67.918
Base-Backbone interact. energy: 3.691
local terms energy: -138.542941
where:
bonds (distance) C4'-P energy: -38.470
bonds (distance) P-C4' energy: -44.739
flat angles C4'-P-C4' energy: -43.972
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: 8.558
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -209.609234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.609234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.359234 (E_RNA)
where:
Base-Base interactions energy: -74.674
where: short stacking energy: -66.319
Base-Backbone interact. energy: -1.322
local terms energy: -155.363650
where:
bonds (distance) C4'-P energy: -51.029
bonds (distance) P-C4' energy: -46.019
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -28.937
tors. eta vs tors. theta energy: 0.879
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -894.073161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.073161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.823161 (E_RNA)
where:
Base-Base interactions energy: -635.489
where: short stacking energy: -259.426
Base-Backbone interact. energy: 0.090
local terms energy: -280.424606
where:
bonds (distance) C4'-P energy: -58.207
bonds (distance) P-C4' energy: -58.942
flat angles C4'-P-C4' energy: -61.671
flat angles P-C4'-P energy: -35.113
tors. eta vs tors. theta energy: -66.492
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -889.439023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.439023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.189023 (E_RNA)
where:
Base-Base interactions energy: -631.787
where: short stacking energy: -262.017
Base-Backbone interact. energy: -1.447
local terms energy: -277.955612
where:
bonds (distance) C4'-P energy: -50.469
bonds (distance) P-C4' energy: -56.934
flat angles C4'-P-C4' energy: -55.940
flat angles P-C4'-P energy: -45.588
tors. eta vs tors. theta energy: -69.025
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -794.301614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.301614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.051614 (E_RNA)
where:
Base-Base interactions energy: -552.745
where: short stacking energy: -246.283
Base-Backbone interact. energy: -1.648
local terms energy: -261.658454
where:
bonds (distance) C4'-P energy: -54.047
bonds (distance) P-C4' energy: -55.142
flat angles C4'-P-C4' energy: -55.919
flat angles P-C4'-P energy: -32.178
tors. eta vs tors. theta energy: -64.372
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -747.758803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.758803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.508803 (E_RNA)
where:
Base-Base interactions energy: -508.073
where: short stacking energy: -222.280
Base-Backbone interact. energy: -1.096
local terms energy: -260.339397
where:
bonds (distance) C4'-P energy: -48.929
bonds (distance) P-C4' energy: -57.295
flat angles C4'-P-C4' energy: -55.800
flat angles P-C4'-P energy: -38.844
tors. eta vs tors. theta energy: -59.472
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -662.503894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.503894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.253894 (E_RNA)
where:
Base-Base interactions energy: -453.420
where: short stacking energy: -194.434
Base-Backbone interact. energy: -0.993
local terms energy: -229.841114
where:
bonds (distance) C4'-P energy: -49.529
bonds (distance) P-C4' energy: -51.354
flat angles C4'-P-C4' energy: -52.070
flat angles P-C4'-P energy: -28.732
tors. eta vs tors. theta energy: -48.156
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -666.927732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.927732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.677732 (E_RNA)
where:
Base-Base interactions energy: -437.960
where: short stacking energy: -215.364
Base-Backbone interact. energy: 0.828
local terms energy: -251.545530
where:
bonds (distance) C4'-P energy: -44.962
bonds (distance) P-C4' energy: -50.376
flat angles C4'-P-C4' energy: -51.678
flat angles P-C4'-P energy: -39.808
tors. eta vs tors. theta energy: -64.720
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -586.174699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.174699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.924699 (E_RNA)
where:
Base-Base interactions energy: -373.243
where: short stacking energy: -177.995
Base-Backbone interact. energy: -1.162
local terms energy: -233.520426
where:
bonds (distance) C4'-P energy: -48.060
bonds (distance) P-C4' energy: -56.639
flat angles C4'-P-C4' energy: -51.184
flat angles P-C4'-P energy: -37.717
tors. eta vs tors. theta energy: -39.921
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -399.841622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.841622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.591622 (E_RNA)
where:
Base-Base interactions energy: -235.199
where: short stacking energy: -126.144
Base-Backbone interact. energy: -1.946
local terms energy: -184.446535
where:
bonds (distance) C4'-P energy: -49.302
bonds (distance) P-C4' energy: -55.426
flat angles C4'-P-C4' energy: -43.971
flat angles P-C4'-P energy: -14.594
tors. eta vs tors. theta energy: -21.153
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -222.902580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.902580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.652580 (E_RNA)
where:
Base-Base interactions energy: -86.745
where: short stacking energy: -78.137
Base-Backbone interact. energy: 0.682
local terms energy: -158.589906
where:
bonds (distance) C4'-P energy: -47.944
bonds (distance) P-C4' energy: -44.661
flat angles C4'-P-C4' energy: -43.885
flat angles P-C4'-P energy: -30.293
tors. eta vs tors. theta energy: 8.193
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -220.715100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.715100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.465100 (E_RNA)
where:
Base-Base interactions energy: -91.519
where: short stacking energy: -76.334
Base-Backbone interact. energy: -1.001
local terms energy: -149.945232
where:
bonds (distance) C4'-P energy: -38.341
bonds (distance) P-C4' energy: -43.513
flat angles C4'-P-C4' energy: -46.879
flat angles P-C4'-P energy: -20.832
tors. eta vs tors. theta energy: -0.381
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -895.890139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.890139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.640139 (E_RNA)
where:
Base-Base interactions energy: -622.370
where: short stacking energy: -267.305
Base-Backbone interact. energy: 1.361
local terms energy: -296.631054
where:
bonds (distance) C4'-P energy: -48.541
bonds (distance) P-C4' energy: -60.891
flat angles C4'-P-C4' energy: -62.355
flat angles P-C4'-P energy: -50.649
tors. eta vs tors. theta energy: -74.196
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -883.848987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.848987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.598987 (E_RNA)
where:
Base-Base interactions energy: -622.496
where: short stacking energy: -267.871
Base-Backbone interact. energy: -1.232
local terms energy: -281.870951
where:
bonds (distance) C4'-P energy: -50.507
bonds (distance) P-C4' energy: -57.018
flat angles C4'-P-C4' energy: -59.405
flat angles P-C4'-P energy: -36.036
tors. eta vs tors. theta energy: -78.905
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -761.684974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.684974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.434974 (E_RNA)
where:
Base-Base interactions energy: -502.564
where: short stacking energy: -225.533
Base-Backbone interact. energy: -1.000
local terms energy: -279.871738
where:
bonds (distance) C4'-P energy: -49.627
bonds (distance) P-C4' energy: -61.854
flat angles C4'-P-C4' energy: -63.685
flat angles P-C4'-P energy: -44.285
tors. eta vs tors. theta energy: -60.421
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -759.158233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.158233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.908233 (E_RNA)
where:
Base-Base interactions energy: -525.145
where: short stacking energy: -217.769
Base-Backbone interact. energy: -1.200
local terms energy: -254.563637
where:
bonds (distance) C4'-P energy: -51.000
bonds (distance) P-C4' energy: -49.038
flat angles C4'-P-C4' energy: -51.493
flat angles P-C4'-P energy: -42.144
tors. eta vs tors. theta energy: -60.889
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -706.071851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.071851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.821851 (E_RNA)
where:
Base-Base interactions energy: -467.442
where: short stacking energy: -225.366
Base-Backbone interact. energy: 0.606
local terms energy: -260.985895
where:
bonds (distance) C4'-P energy: -52.867
bonds (distance) P-C4' energy: -42.787
flat angles C4'-P-C4' energy: -60.947
flat angles P-C4'-P energy: -38.229
tors. eta vs tors. theta energy: -66.155
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -623.914865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.914865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.664865 (E_RNA)
where:
Base-Base interactions energy: -426.467
where: short stacking energy: -178.300
Base-Backbone interact. energy: -0.861
local terms energy: -218.336894
where:
bonds (distance) C4'-P energy: -52.724
bonds (distance) P-C4' energy: -45.396
flat angles C4'-P-C4' energy: -49.814
flat angles P-C4'-P energy: -29.369
tors. eta vs tors. theta energy: -41.033
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -575.182817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.182817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.932817 (E_RNA)
where:
Base-Base interactions energy: -378.698
where: short stacking energy: -168.609
Base-Backbone interact. energy: -1.143
local terms energy: -217.091774
where:
bonds (distance) C4'-P energy: -41.130
bonds (distance) P-C4' energy: -50.608
flat angles C4'-P-C4' energy: -49.197
flat angles P-C4'-P energy: -34.317
tors. eta vs tors. theta energy: -41.839
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -401.753414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.753414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.503414 (E_RNA)
where:
Base-Base interactions energy: -227.117
where: short stacking energy: -120.920
Base-Backbone interact. energy: -1.174
local terms energy: -195.212674
where:
bonds (distance) C4'-P energy: -51.487
bonds (distance) P-C4' energy: -54.315
flat angles C4'-P-C4' energy: -49.135
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -17.582
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -251.151102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.151102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.901102 (E_RNA)
where:
Base-Base interactions energy: -112.786
where: short stacking energy: -87.473
Base-Backbone interact. energy: 1.820
local terms energy: -161.934783
where:
bonds (distance) C4'-P energy: -41.440
bonds (distance) P-C4' energy: -48.709
flat angles C4'-P-C4' energy: -48.639
flat angles P-C4'-P energy: -28.582
tors. eta vs tors. theta energy: 5.436
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -217.633729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.633729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.383729 (E_RNA)
where:
Base-Base interactions energy: -88.567
where: short stacking energy: -62.443
Base-Backbone interact. energy: -1.884
local terms energy: -148.932604
where:
bonds (distance) C4'-P energy: -44.464
bonds (distance) P-C4' energy: -50.458
flat angles C4'-P-C4' energy: -43.637
flat angles P-C4'-P energy: -16.325
tors. eta vs tors. theta energy: 5.951
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -903.453945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.453945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.203945 (E_RNA)
where:
Base-Base interactions energy: -635.284
where: short stacking energy: -256.969
Base-Backbone interact. energy: -0.599
local terms energy: -289.321038
where:
bonds (distance) C4'-P energy: -46.504
bonds (distance) P-C4' energy: -60.621
flat angles C4'-P-C4' energy: -62.771
flat angles P-C4'-P energy: -44.571
tors. eta vs tors. theta energy: -74.854
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -889.804377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.804377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.554377 (E_RNA)
where:
Base-Base interactions energy: -624.303
where: short stacking energy: -277.833
Base-Backbone interact. energy: -0.761
local terms energy: -286.489664
where:
bonds (distance) C4'-P energy: -46.374
bonds (distance) P-C4' energy: -65.502
flat angles C4'-P-C4' energy: -64.196
flat angles P-C4'-P energy: -39.606
tors. eta vs tors. theta energy: -70.812
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -781.884852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.884852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.634852 (E_RNA)
where:
Base-Base interactions energy: -528.953
where: short stacking energy: -238.959
Base-Backbone interact. energy: -1.332
local terms energy: -273.349334
where:
bonds (distance) C4'-P energy: -51.703
bonds (distance) P-C4' energy: -63.646
flat angles C4'-P-C4' energy: -60.407
flat angles P-C4'-P energy: -35.701
tors. eta vs tors. theta energy: -61.892
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -723.756453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.756453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.506453 (E_RNA)
where:
Base-Base interactions energy: -466.732
where: short stacking energy: -229.224
Base-Backbone interact. energy: -1.825
local terms energy: -276.949608
where:
bonds (distance) C4'-P energy: -48.557
bonds (distance) P-C4' energy: -62.951
flat angles C4'-P-C4' energy: -65.106
flat angles P-C4'-P energy: -36.178
tors. eta vs tors. theta energy: -64.158
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -753.196340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.196340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.946340 (E_RNA)
where:
Base-Base interactions energy: -519.829
where: short stacking energy: -228.646
Base-Backbone interact. energy: -0.855
local terms energy: -254.262109
where:
bonds (distance) C4'-P energy: -48.497
bonds (distance) P-C4' energy: -55.032
flat angles C4'-P-C4' energy: -57.415
flat angles P-C4'-P energy: -32.646
tors. eta vs tors. theta energy: -60.672
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -632.156374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.156374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.906374 (E_RNA)
where:
Base-Base interactions energy: -437.599
where: short stacking energy: -193.746
Base-Backbone interact. energy: 1.394
local terms energy: -217.700930
where:
bonds (distance) C4'-P energy: -47.107
bonds (distance) P-C4' energy: -42.047
flat angles C4'-P-C4' energy: -52.829
flat angles P-C4'-P energy: -28.091
tors. eta vs tors. theta energy: -47.627
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -555.752627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.752627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.502627 (E_RNA)
where:
Base-Base interactions energy: -366.376
where: short stacking energy: -177.033
Base-Backbone interact. energy: -0.801
local terms energy: -210.325429
where:
bonds (distance) C4'-P energy: -50.637
bonds (distance) P-C4' energy: -52.257
flat angles C4'-P-C4' energy: -47.521
flat angles P-C4'-P energy: -22.431
tors. eta vs tors. theta energy: -37.480
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -489.937933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.937933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.687933 (E_RNA)
where:
Base-Base interactions energy: -307.043
where: short stacking energy: -139.168
Base-Backbone interact. energy: -0.288
local terms energy: -204.356247
where:
bonds (distance) C4'-P energy: -51.239
bonds (distance) P-C4' energy: -56.985
flat angles C4'-P-C4' energy: -43.279
flat angles P-C4'-P energy: -29.853
tors. eta vs tors. theta energy: -23.001
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -252.559561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.559561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.309561 (E_RNA)
where:
Base-Base interactions energy: -95.627
where: short stacking energy: -83.957
Base-Backbone interact. energy: -0.586
local terms energy: -178.096052
where:
bonds (distance) C4'-P energy: -52.012
bonds (distance) P-C4' energy: -52.172
flat angles C4'-P-C4' energy: -39.838
flat angles P-C4'-P energy: -27.672
tors. eta vs tors. theta energy: -6.402
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -243.508061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.508061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.258061 (E_RNA)
where:
Base-Base interactions energy: -115.154
where: short stacking energy: -84.215
Base-Backbone interact. energy: 1.892
local terms energy: -151.996293
where:
bonds (distance) C4'-P energy: -41.175
bonds (distance) P-C4' energy: -50.375
flat angles C4'-P-C4' energy: -40.862
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: 1.896
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -942.458109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.458109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.208109 (E_RNA)
where:
Base-Base interactions energy: -670.832
where: short stacking energy: -279.072
Base-Backbone interact. energy: -0.366
local terms energy: -293.009782
where:
bonds (distance) C4'-P energy: -57.457
bonds (distance) P-C4' energy: -50.962
flat angles C4'-P-C4' energy: -64.469
flat angles P-C4'-P energy: -42.279
tors. eta vs tors. theta energy: -77.843
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -900.668256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.668256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.418256 (E_RNA)
where:
Base-Base interactions energy: -616.076
where: short stacking energy: -257.823
Base-Backbone interact. energy: -0.000
local terms energy: -306.341640
where:
bonds (distance) C4'-P energy: -63.120
bonds (distance) P-C4' energy: -54.049
flat angles C4'-P-C4' energy: -67.513
flat angles P-C4'-P energy: -46.179
tors. eta vs tors. theta energy: -75.482
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -786.502836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.502836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.252836 (E_RNA)
where:
Base-Base interactions energy: -539.305
where: short stacking energy: -222.864
Base-Backbone interact. energy: -0.757
local terms energy: -268.191080
where:
bonds (distance) C4'-P energy: -62.785
bonds (distance) P-C4' energy: -55.677
flat angles C4'-P-C4' energy: -55.794
flat angles P-C4'-P energy: -32.825
tors. eta vs tors. theta energy: -61.110
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -717.435300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.435300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.185300 (E_RNA)
where:
Base-Base interactions energy: -465.454
where: short stacking energy: -213.520
Base-Backbone interact. energy: -3.160
local terms energy: -270.571162
where:
bonds (distance) C4'-P energy: -47.678
bonds (distance) P-C4' energy: -52.770
flat angles C4'-P-C4' energy: -67.761
flat angles P-C4'-P energy: -34.258
tors. eta vs tors. theta energy: -68.104
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -744.681261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.681261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.431261 (E_RNA)
where:
Base-Base interactions energy: -520.781
where: short stacking energy: -213.519
Base-Backbone interact. energy: 0.263
local terms energy: -245.913392
where:
bonds (distance) C4'-P energy: -39.628
bonds (distance) P-C4' energy: -51.137
flat angles C4'-P-C4' energy: -52.549
flat angles P-C4'-P energy: -39.961
tors. eta vs tors. theta energy: -62.638
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -618.064013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.064013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.814013 (E_RNA)
where:
Base-Base interactions energy: -423.215
where: short stacking energy: -206.423
Base-Backbone interact. energy: -0.457
local terms energy: -216.141745
where:
bonds (distance) C4'-P energy: -33.530
bonds (distance) P-C4' energy: -52.936
flat angles C4'-P-C4' energy: -47.455
flat angles P-C4'-P energy: -42.064
tors. eta vs tors. theta energy: -40.156
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -589.231414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.231414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.981414 (E_RNA)
where:
Base-Base interactions energy: -368.190
where: short stacking energy: -182.341
Base-Backbone interact. energy: -0.332
local terms energy: -242.459567
where:
bonds (distance) C4'-P energy: -53.096
bonds (distance) P-C4' energy: -48.889
flat angles C4'-P-C4' energy: -54.593
flat angles P-C4'-P energy: -41.426
tors. eta vs tors. theta energy: -44.455
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -441.770446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.770446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.520446 (E_RNA)
where:
Base-Base interactions energy: -278.204
where: short stacking energy: -136.679
Base-Backbone interact. energy: -1.497
local terms energy: -183.819922
where:
bonds (distance) C4'-P energy: -45.256
bonds (distance) P-C4' energy: -44.346
flat angles C4'-P-C4' energy: -45.053
flat angles P-C4'-P energy: -27.313
tors. eta vs tors. theta energy: -21.852
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -232.573481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.573481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.323481 (E_RNA)
where:
Base-Base interactions energy: -87.716
where: short stacking energy: -78.843
Base-Backbone interact. energy: -2.424
local terms energy: -164.183547
where:
bonds (distance) C4'-P energy: -48.589
bonds (distance) P-C4' energy: -56.141
flat angles C4'-P-C4' energy: -35.619
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -0.839
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -229.540996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.540996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.290996 (E_RNA)
where:
Base-Base interactions energy: -95.072
where: short stacking energy: -81.838
Base-Backbone interact. energy: -0.064
local terms energy: -156.155295
where:
bonds (distance) C4'-P energy: -40.971
bonds (distance) P-C4' energy: -39.424
flat angles C4'-P-C4' energy: -42.837
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -8.282
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -942.973910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.973910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.723910 (E_RNA)
where:
Base-Base interactions energy: -655.079
where: short stacking energy: -286.912
Base-Backbone interact. energy: -0.891
local terms energy: -308.753185
where:
bonds (distance) C4'-P energy: -51.759
bonds (distance) P-C4' energy: -61.170
flat angles C4'-P-C4' energy: -68.404
flat angles P-C4'-P energy: -48.892
tors. eta vs tors. theta energy: -78.528
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -898.911477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.911477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.661477 (E_RNA)
where:
Base-Base interactions energy: -638.934
where: short stacking energy: -264.627
Base-Backbone interact. energy: -3.260
local terms energy: -278.468067
where:
bonds (distance) C4'-P energy: -49.770
bonds (distance) P-C4' energy: -54.347
flat angles C4'-P-C4' energy: -58.472
flat angles P-C4'-P energy: -42.582
tors. eta vs tors. theta energy: -73.297
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -793.561237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.561237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.311237 (E_RNA)
where:
Base-Base interactions energy: -537.455
where: short stacking energy: -235.930
Base-Backbone interact. energy: -0.829
local terms energy: -277.026996
where:
bonds (distance) C4'-P energy: -53.688
bonds (distance) P-C4' energy: -53.400
flat angles C4'-P-C4' energy: -65.534
flat angles P-C4'-P energy: -45.722
tors. eta vs tors. theta energy: -58.683
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -739.639567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.639567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.389567 (E_RNA)
where:
Base-Base interactions energy: -514.334
where: short stacking energy: -240.448
Base-Backbone interact. energy: 0.425
local terms energy: -247.480091
where:
bonds (distance) C4'-P energy: -52.703
bonds (distance) P-C4' energy: -58.232
flat angles C4'-P-C4' energy: -47.274
flat angles P-C4'-P energy: -32.324
tors. eta vs tors. theta energy: -56.947
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -731.823786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.823786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.573786 (E_RNA)
where:
Base-Base interactions energy: -503.028
where: short stacking energy: -227.053
Base-Backbone interact. energy: -0.488
local terms energy: -250.057990
where:
bonds (distance) C4'-P energy: -46.284
bonds (distance) P-C4' energy: -50.476
flat angles C4'-P-C4' energy: -57.395
flat angles P-C4'-P energy: -30.225
tors. eta vs tors. theta energy: -65.680
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -607.453383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.453383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.203383 (E_RNA)
where:
Base-Base interactions energy: -399.828
where: short stacking energy: -195.560
Base-Backbone interact. energy: -0.513
local terms energy: -228.862075
where:
bonds (distance) C4'-P energy: -43.457
bonds (distance) P-C4' energy: -57.662
flat angles C4'-P-C4' energy: -54.235
flat angles P-C4'-P energy: -32.553
tors. eta vs tors. theta energy: -40.956
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -551.845646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.845646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.595646 (E_RNA)
where:
Base-Base interactions energy: -343.528
where: short stacking energy: -191.248
Base-Backbone interact. energy: -0.564
local terms energy: -229.503424
where:
bonds (distance) C4'-P energy: -56.006
bonds (distance) P-C4' energy: -55.512
flat angles C4'-P-C4' energy: -48.460
flat angles P-C4'-P energy: -33.783
tors. eta vs tors. theta energy: -35.743
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -475.361469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.361469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.111469 (E_RNA)
where:
Base-Base interactions energy: -303.287
where: short stacking energy: -145.942
Base-Backbone interact. energy: -0.739
local terms energy: -193.084769
where:
bonds (distance) C4'-P energy: -48.453
bonds (distance) P-C4' energy: -49.656
flat angles C4'-P-C4' energy: -47.364
flat angles P-C4'-P energy: -26.241
tors. eta vs tors. theta energy: -21.370
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -242.009226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.009226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.759226 (E_RNA)
where:
Base-Base interactions energy: -116.845
where: short stacking energy: -88.745
Base-Backbone interact. energy: 0.373
local terms energy: -147.287563
where:
bonds (distance) C4'-P energy: -48.212
bonds (distance) P-C4' energy: -47.282
flat angles C4'-P-C4' energy: -36.650
flat angles P-C4'-P energy: -8.056
tors. eta vs tors. theta energy: -7.087
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -213.091003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.091003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.841003 (E_RNA)
where:
Base-Base interactions energy: -81.965
where: short stacking energy: -63.243
Base-Backbone interact. energy: -0.153
local terms energy: -152.722973
where:
bonds (distance) C4'-P energy: -42.255
bonds (distance) P-C4' energy: -49.185
flat angles C4'-P-C4' energy: -37.166
flat angles P-C4'-P energy: -31.498
tors. eta vs tors. theta energy: 7.382
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -943.561470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.561470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.311470 (E_RNA)
where:
Base-Base interactions energy: -664.987
where: short stacking energy: -294.281
Base-Backbone interact. energy: -0.560
local terms energy: -299.764317
where:
bonds (distance) C4'-P energy: -57.118
bonds (distance) P-C4' energy: -55.233
flat angles C4'-P-C4' energy: -65.775
flat angles P-C4'-P energy: -44.178
tors. eta vs tors. theta energy: -77.459
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -890.208829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.208829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.958829 (E_RNA)
where:
Base-Base interactions energy: -617.171
where: short stacking energy: -275.455
Base-Backbone interact. energy: -0.530
local terms energy: -294.258548
where:
bonds (distance) C4'-P energy: -54.983
bonds (distance) P-C4' energy: -57.005
flat angles C4'-P-C4' energy: -63.868
flat angles P-C4'-P energy: -40.220
tors. eta vs tors. theta energy: -78.182
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -805.934413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.934413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.684413 (E_RNA)
where:
Base-Base interactions energy: -558.804
where: short stacking energy: -250.435
Base-Backbone interact. energy: 0.912
local terms energy: -269.793322
where:
bonds (distance) C4'-P energy: -50.133
bonds (distance) P-C4' energy: -51.110
flat angles C4'-P-C4' energy: -59.111
flat angles P-C4'-P energy: -38.516
tors. eta vs tors. theta energy: -70.924
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -756.808507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.808507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.558507 (E_RNA)
where:
Base-Base interactions energy: -510.054
where: short stacking energy: -224.130
Base-Backbone interact. energy: -0.624
local terms energy: -267.880646
where:
bonds (distance) C4'-P energy: -50.229
bonds (distance) P-C4' energy: -54.496
flat angles C4'-P-C4' energy: -60.100
flat angles P-C4'-P energy: -42.536
tors. eta vs tors. theta energy: -60.519
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -737.450998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.450998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.200998 (E_RNA)
where:
Base-Base interactions energy: -495.511
where: short stacking energy: -227.054
Base-Backbone interact. energy: -0.877
local terms energy: -262.812854
where:
bonds (distance) C4'-P energy: -48.291
bonds (distance) P-C4' energy: -65.388
flat angles C4'-P-C4' energy: -52.021
flat angles P-C4'-P energy: -41.865
tors. eta vs tors. theta energy: -55.248
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -606.690990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.690990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.440990 (E_RNA)
where:
Base-Base interactions energy: -408.938
where: short stacking energy: -201.336
Base-Backbone interact. energy: -1.741
local terms energy: -217.762068
where:
bonds (distance) C4'-P energy: -41.978
bonds (distance) P-C4' energy: -48.633
flat angles C4'-P-C4' energy: -49.142
flat angles P-C4'-P energy: -32.809
tors. eta vs tors. theta energy: -45.199
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -608.108124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.108124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.858124 (E_RNA)
where:
Base-Base interactions energy: -387.625
where: short stacking energy: -197.871
Base-Backbone interact. energy: -0.475
local terms energy: -241.757494
where:
bonds (distance) C4'-P energy: -46.306
bonds (distance) P-C4' energy: -40.476
flat angles C4'-P-C4' energy: -55.068
flat angles P-C4'-P energy: -42.474
tors. eta vs tors. theta energy: -57.434
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -454.712707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.712707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.462707 (E_RNA)
where:
Base-Base interactions energy: -287.744
where: short stacking energy: -127.941
Base-Backbone interact. energy: -1.933
local terms energy: -186.786097
where:
bonds (distance) C4'-P energy: -52.644
bonds (distance) P-C4' energy: -47.381
flat angles C4'-P-C4' energy: -42.476
flat angles P-C4'-P energy: -31.703
tors. eta vs tors. theta energy: -12.582
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -240.020408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.020408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.770408 (E_RNA)
where:
Base-Base interactions energy: -98.647
where: short stacking energy: -88.233
Base-Backbone interact. energy: 0.183
local terms energy: -163.306307
where:
bonds (distance) C4'-P energy: -44.979
bonds (distance) P-C4' energy: -54.474
flat angles C4'-P-C4' energy: -41.103
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -2.151
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -211.264008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.264008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.014008 (E_RNA)
where:
Base-Base interactions energy: -76.928
where: short stacking energy: -61.633
Base-Backbone interact. energy: -0.464
local terms energy: -155.622159
where:
bonds (distance) C4'-P energy: -42.822
bonds (distance) P-C4' energy: -39.924
flat angles C4'-P-C4' energy: -46.779
flat angles P-C4'-P energy: -18.795
tors. eta vs tors. theta energy: -7.302
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -914.349125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.349125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.099125 (E_RNA)
where:
Base-Base interactions energy: -638.941
where: short stacking energy: -273.956
Base-Backbone interact. energy: -1.114
local terms energy: -296.043935
where:
bonds (distance) C4'-P energy: -55.535
bonds (distance) P-C4' energy: -59.322
flat angles C4'-P-C4' energy: -55.814
flat angles P-C4'-P energy: -47.178
tors. eta vs tors. theta energy: -78.194
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -870.512998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.512998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.262998 (E_RNA)
where:
Base-Base interactions energy: -609.640
where: short stacking energy: -265.936
Base-Backbone interact. energy: 1.511
local terms energy: -284.133905
where:
bonds (distance) C4'-P energy: -56.314
bonds (distance) P-C4' energy: -60.819
flat angles C4'-P-C4' energy: -58.908
flat angles P-C4'-P energy: -37.001
tors. eta vs tors. theta energy: -71.091
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -799.184286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.184286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.934286 (E_RNA)
where:
Base-Base interactions energy: -551.380
where: short stacking energy: -249.090
Base-Backbone interact. energy: -0.470
local terms energy: -269.084245
where:
bonds (distance) C4'-P energy: -56.962
bonds (distance) P-C4' energy: -53.438
flat angles C4'-P-C4' energy: -56.255
flat angles P-C4'-P energy: -38.395
tors. eta vs tors. theta energy: -64.034
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -814.829984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.829984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.579984 (E_RNA)
where:
Base-Base interactions energy: -546.336
where: short stacking energy: -239.694
Base-Backbone interact. energy: -0.652
local terms energy: -289.591390
where:
bonds (distance) C4'-P energy: -56.130
bonds (distance) P-C4' energy: -65.105
flat angles C4'-P-C4' energy: -54.533
flat angles P-C4'-P energy: -42.094
tors. eta vs tors. theta energy: -71.728
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -764.097509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.097509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.847509 (E_RNA)
where:
Base-Base interactions energy: -526.550
where: short stacking energy: -228.807
Base-Backbone interact. energy: -1.792
local terms energy: -257.505193
where:
bonds (distance) C4'-P energy: -47.504
bonds (distance) P-C4' energy: -52.855
flat angles C4'-P-C4' energy: -54.967
flat angles P-C4'-P energy: -39.663
tors. eta vs tors. theta energy: -62.516
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -596.775866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.775866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.525866 (E_RNA)
where:
Base-Base interactions energy: -395.436
where: short stacking energy: -196.922
Base-Backbone interact. energy: 2.667
local terms energy: -225.757301
where:
bonds (distance) C4'-P energy: -54.829
bonds (distance) P-C4' energy: -41.830
flat angles C4'-P-C4' energy: -49.610
flat angles P-C4'-P energy: -33.245
tors. eta vs tors. theta energy: -46.244
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -574.333147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.333147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.083147 (E_RNA)
where:
Base-Base interactions energy: -392.244
where: short stacking energy: -188.126
Base-Backbone interact. energy: -1.587
local terms energy: -202.251993
where:
bonds (distance) C4'-P energy: -45.702
bonds (distance) P-C4' energy: -43.287
flat angles C4'-P-C4' energy: -46.255
flat angles P-C4'-P energy: -29.549
tors. eta vs tors. theta energy: -37.460
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -449.757704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.757704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.507704 (E_RNA)
where:
Base-Base interactions energy: -275.781
where: short stacking energy: -149.760
Base-Backbone interact. energy: -0.608
local terms energy: -195.119245
where:
bonds (distance) C4'-P energy: -42.707
bonds (distance) P-C4' energy: -53.415
flat angles C4'-P-C4' energy: -43.701
flat angles P-C4'-P energy: -28.315
tors. eta vs tors. theta energy: -26.982
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -273.347302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.347302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.097302 (E_RNA)
where:
Base-Base interactions energy: -142.749
where: short stacking energy: -101.425
Base-Backbone interact. energy: 0.517
local terms energy: -152.865424
where:
bonds (distance) C4'-P energy: -42.467
bonds (distance) P-C4' energy: -46.412
flat angles C4'-P-C4' energy: -43.730
flat angles P-C4'-P energy: -27.277
tors. eta vs tors. theta energy: 7.020
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -217.662674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.662674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.412674 (E_RNA)
where:
Base-Base interactions energy: -83.134
where: short stacking energy: -85.218
Base-Backbone interact. energy: -0.862
local terms energy: -155.417045
where:
bonds (distance) C4'-P energy: -43.846
bonds (distance) P-C4' energy: -42.956
flat angles C4'-P-C4' energy: -47.095
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: -7.717
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -921.787256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.787256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.537256 (E_RNA)
where:
Base-Base interactions energy: -655.655
where: short stacking energy: -270.708
Base-Backbone interact. energy: -1.099
local terms energy: -286.783500
where:
bonds (distance) C4'-P energy: -53.307
bonds (distance) P-C4' energy: -58.245
flat angles C4'-P-C4' energy: -59.890
flat angles P-C4'-P energy: -38.849
tors. eta vs tors. theta energy: -76.492
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -863.701161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.701161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.451161 (E_RNA)
where:
Base-Base interactions energy: -608.207
where: short stacking energy: -253.918
Base-Backbone interact. energy: -2.435
local terms energy: -274.809148
where:
bonds (distance) C4'-P energy: -59.715
bonds (distance) P-C4' energy: -49.904
flat angles C4'-P-C4' energy: -61.769
flat angles P-C4'-P energy: -35.306
tors. eta vs tors. theta energy: -68.116
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -762.125791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.125791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.875791 (E_RNA)
where:
Base-Base interactions energy: -507.227
where: short stacking energy: -242.256
Base-Backbone interact. energy: -0.426
local terms energy: -276.223165
where:
bonds (distance) C4'-P energy: -47.108
bonds (distance) P-C4' energy: -50.318
flat angles C4'-P-C4' energy: -61.686
flat angles P-C4'-P energy: -45.561
tors. eta vs tors. theta energy: -71.551
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -773.679564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.679564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.429564 (E_RNA)
where:
Base-Base interactions energy: -538.555
where: short stacking energy: -223.870
Base-Backbone interact. energy: -1.089
local terms energy: -255.785592
where:
bonds (distance) C4'-P energy: -46.396
bonds (distance) P-C4' energy: -59.945
flat angles C4'-P-C4' energy: -53.552
flat angles P-C4'-P energy: -38.617
tors. eta vs tors. theta energy: -57.275
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -777.513381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.513381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.263381 (E_RNA)
where:
Base-Base interactions energy: -539.479
where: short stacking energy: -229.330
Base-Backbone interact. energy: -0.774
local terms energy: -259.010791
where:
bonds (distance) C4'-P energy: -46.459
bonds (distance) P-C4' energy: -53.182
flat angles C4'-P-C4' energy: -57.162
flat angles P-C4'-P energy: -33.944
tors. eta vs tors. theta energy: -68.265
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -614.974736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.974736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.724736 (E_RNA)
where:
Base-Base interactions energy: -409.643
where: short stacking energy: -205.766
Base-Backbone interact. energy: 0.394
local terms energy: -227.475009
where:
bonds (distance) C4'-P energy: -45.262
bonds (distance) P-C4' energy: -48.432
flat angles C4'-P-C4' energy: -51.828
flat angles P-C4'-P energy: -29.735
tors. eta vs tors. theta energy: -52.219
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -566.637229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.637229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.387229 (E_RNA)
where:
Base-Base interactions energy: -367.746
where: short stacking energy: -194.867
Base-Backbone interact. energy: -0.826
local terms energy: -219.815775
where:
bonds (distance) C4'-P energy: -47.582
bonds (distance) P-C4' energy: -47.289
flat angles C4'-P-C4' energy: -50.566
flat angles P-C4'-P energy: -32.924
tors. eta vs tors. theta energy: -41.456
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -447.577741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.577741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.327741 (E_RNA)
where:
Base-Base interactions energy: -289.790
where: short stacking energy: -123.504
Base-Backbone interact. energy: 2.981
local terms energy: -182.518144
where:
bonds (distance) C4'-P energy: -30.951
bonds (distance) P-C4' energy: -45.640
flat angles C4'-P-C4' energy: -46.134
flat angles P-C4'-P energy: -37.767
tors. eta vs tors. theta energy: -22.027
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -235.380130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.380130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.130130 (E_RNA)
where:
Base-Base interactions energy: -89.296
where: short stacking energy: -80.322
Base-Backbone interact. energy: -1.268
local terms energy: -166.565593
where:
bonds (distance) C4'-P energy: -39.687
bonds (distance) P-C4' energy: -59.119
flat angles C4'-P-C4' energy: -44.346
flat angles P-C4'-P energy: -16.170
tors. eta vs tors. theta energy: -7.244
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -239.008365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.008365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.758365 (E_RNA)
where:
Base-Base interactions energy: -94.707
where: short stacking energy: -85.235
Base-Backbone interact. energy: 1.592
local terms energy: -167.642819
where:
bonds (distance) C4'-P energy: -49.540
bonds (distance) P-C4' energy: -48.693
flat angles C4'-P-C4' energy: -42.937
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -3.343
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -913.830687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.830687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.580687 (E_RNA)
where:
Base-Base interactions energy: -639.754
where: short stacking energy: -281.819
Base-Backbone interact. energy: -1.377
local terms energy: -294.449575
where:
bonds (distance) C4'-P energy: -58.112
bonds (distance) P-C4' energy: -56.015
flat angles C4'-P-C4' energy: -60.777
flat angles P-C4'-P energy: -40.294
tors. eta vs tors. theta energy: -79.252
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -850.492659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.492659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.242659 (E_RNA)
where:
Base-Base interactions energy: -601.521
where: short stacking energy: -258.213
Base-Backbone interact. energy: -0.695
local terms energy: -270.026678
where:
bonds (distance) C4'-P energy: -49.024
bonds (distance) P-C4' energy: -54.610
flat angles C4'-P-C4' energy: -49.561
flat angles P-C4'-P energy: -49.851
tors. eta vs tors. theta energy: -66.981
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -747.972059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.972059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.722059 (E_RNA)
where:
Base-Base interactions energy: -506.495
where: short stacking energy: -234.381
Base-Backbone interact. energy: 1.697
local terms energy: -264.924287
where:
bonds (distance) C4'-P energy: -57.276
bonds (distance) P-C4' energy: -49.286
flat angles C4'-P-C4' energy: -54.901
flat angles P-C4'-P energy: -39.092
tors. eta vs tors. theta energy: -64.370
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -759.310314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.310314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.060314 (E_RNA)
where:
Base-Base interactions energy: -557.571
where: short stacking energy: -240.210
Base-Backbone interact. energy: 1.321
local terms energy: -224.811063
where:
bonds (distance) C4'-P energy: -40.230
bonds (distance) P-C4' energy: -39.884
flat angles C4'-P-C4' energy: -51.342
flat angles P-C4'-P energy: -35.523
tors. eta vs tors. theta energy: -57.832
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -746.322483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.322483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.072483 (E_RNA)
where:
Base-Base interactions energy: -509.076
where: short stacking energy: -222.858
Base-Backbone interact. energy: -0.143
local terms energy: -258.853274
where:
bonds (distance) C4'-P energy: -52.286
bonds (distance) P-C4' energy: -54.352
flat angles C4'-P-C4' energy: -51.416
flat angles P-C4'-P energy: -35.997
tors. eta vs tors. theta energy: -64.802
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -615.732786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.732786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.482786 (E_RNA)
where:
Base-Base interactions energy: -377.893
where: short stacking energy: -192.963
Base-Backbone interact. energy: 0.892
local terms energy: -260.482141
where:
bonds (distance) C4'-P energy: -55.308
bonds (distance) P-C4' energy: -60.350
flat angles C4'-P-C4' energy: -51.650
flat angles P-C4'-P energy: -39.530
tors. eta vs tors. theta energy: -53.644
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -599.759165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.759165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.509165 (E_RNA)
where:
Base-Base interactions energy: -385.242
where: short stacking energy: -173.355
Base-Backbone interact. energy: -1.161
local terms energy: -235.106803
where:
bonds (distance) C4'-P energy: -54.149
bonds (distance) P-C4' energy: -50.501
flat angles C4'-P-C4' energy: -44.275
flat angles P-C4'-P energy: -34.311
tors. eta vs tors. theta energy: -51.870
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -437.060095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.060095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.810095 (E_RNA)
where:
Base-Base interactions energy: -273.819
where: short stacking energy: -133.783
Base-Backbone interact. energy: 2.857
local terms energy: -187.848367
where:
bonds (distance) C4'-P energy: -44.325
bonds (distance) P-C4' energy: -49.091
flat angles C4'-P-C4' energy: -46.890
flat angles P-C4'-P energy: -31.819
tors. eta vs tors. theta energy: -15.724
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -236.666649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.666649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.416649 (E_RNA)
where:
Base-Base interactions energy: -108.590
where: short stacking energy: -77.441
Base-Backbone interact. energy: 2.054
local terms energy: -151.880890
where:
bonds (distance) C4'-P energy: -41.559
bonds (distance) P-C4' energy: -39.256
flat angles C4'-P-C4' energy: -44.337
flat angles P-C4'-P energy: -27.351
tors. eta vs tors. theta energy: 0.622
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -192.007772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.007772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.757772 (E_RNA)
where:
Base-Base interactions energy: -83.322
where: short stacking energy: -59.808
Base-Backbone interact. energy: -0.776
local terms energy: -129.660374
where:
bonds (distance) C4'-P energy: -41.502
bonds (distance) P-C4' energy: -48.169
flat angles C4'-P-C4' energy: -40.922
flat angles P-C4'-P energy: -15.232
tors. eta vs tors. theta energy: 16.166
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -939.574985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.574985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.324985 (E_RNA)
where:
Base-Base interactions energy: -654.615
where: short stacking energy: -276.606
Base-Backbone interact. energy: -0.630
local terms energy: -306.080286
where:
bonds (distance) C4'-P energy: -60.438
bonds (distance) P-C4' energy: -61.567
flat angles C4'-P-C4' energy: -55.166
flat angles P-C4'-P energy: -48.999
tors. eta vs tors. theta energy: -79.910
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -850.961778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.961778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.711778 (E_RNA)
where:
Base-Base interactions energy: -586.785
where: short stacking energy: -254.746
Base-Backbone interact. energy: 0.402
local terms energy: -286.328274
where:
bonds (distance) C4'-P energy: -59.094
bonds (distance) P-C4' energy: -60.258
flat angles C4'-P-C4' energy: -59.282
flat angles P-C4'-P energy: -42.630
tors. eta vs tors. theta energy: -65.064
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -764.085600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.085600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.835600 (E_RNA)
where:
Base-Base interactions energy: -529.002
where: short stacking energy: -248.455
Base-Backbone interact. energy: -1.362
local terms energy: -255.471831
where:
bonds (distance) C4'-P energy: -53.129
bonds (distance) P-C4' energy: -58.075
flat angles C4'-P-C4' energy: -54.979
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -68.363
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -775.765739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.765739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.515739 (E_RNA)
where:
Base-Base interactions energy: -538.329
where: short stacking energy: -240.352
Base-Backbone interact. energy: -1.078
local terms energy: -258.108741
where:
bonds (distance) C4'-P energy: -47.668
bonds (distance) P-C4' energy: -54.893
flat angles C4'-P-C4' energy: -52.593
flat angles P-C4'-P energy: -34.587
tors. eta vs tors. theta energy: -68.368
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -765.445908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.445908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.195908 (E_RNA)
where:
Base-Base interactions energy: -520.798
where: short stacking energy: -224.918
Base-Backbone interact. energy: -0.136
local terms energy: -266.261194
where:
bonds (distance) C4'-P energy: -56.620
bonds (distance) P-C4' energy: -54.124
flat angles C4'-P-C4' energy: -59.334
flat angles P-C4'-P energy: -29.707
tors. eta vs tors. theta energy: -66.475
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -592.131830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.131830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.881830 (E_RNA)
where:
Base-Base interactions energy: -394.274
where: short stacking energy: -214.095
Base-Backbone interact. energy: -1.029
local terms energy: -218.578927
where:
bonds (distance) C4'-P energy: -42.915
bonds (distance) P-C4' energy: -50.155
flat angles C4'-P-C4' energy: -55.466
flat angles P-C4'-P energy: -27.520
tors. eta vs tors. theta energy: -42.524
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -527.060342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.060342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.810342 (E_RNA)
where:
Base-Base interactions energy: -347.629
where: short stacking energy: -146.513
Base-Backbone interact. energy: 0.940
local terms energy: -202.121978
where:
bonds (distance) C4'-P energy: -49.058
bonds (distance) P-C4' energy: -52.172
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -42.184
tors. eta vs tors. theta energy: -30.287
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -436.721541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.721541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.471541 (E_RNA)
where:
Base-Base interactions energy: -285.283
where: short stacking energy: -131.640
Base-Backbone interact. energy: 0.790
local terms energy: -173.978395
where:
bonds (distance) C4'-P energy: -36.729
bonds (distance) P-C4' energy: -53.801
flat angles C4'-P-C4' energy: -44.282
flat angles P-C4'-P energy: -29.481
tors. eta vs tors. theta energy: -9.686
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -253.332169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.332169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.082169 (E_RNA)
where:
Base-Base interactions energy: -100.997
where: short stacking energy: -89.794
Base-Backbone interact. energy: -0.076
local terms energy: -174.009652
where:
bonds (distance) C4'-P energy: -47.992
bonds (distance) P-C4' energy: -54.752
flat angles C4'-P-C4' energy: -43.154
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -4.675
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -229.202817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.952817 (E_RNA)
where:
Base-Base interactions energy: -109.853
where: short stacking energy: -73.856
Base-Backbone interact. energy: -0.885
local terms energy: -140.215000
where:
bonds (distance) C4'-P energy: -51.834
bonds (distance) P-C4' energy: -38.976
flat angles C4'-P-C4' energy: -25.792
flat angles P-C4'-P energy: -20.095
tors. eta vs tors. theta energy: -3.518
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -952.495910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.495910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.245910 (E_RNA)
where:
Base-Base interactions energy: -678.287
where: short stacking energy: -273.410
Base-Backbone interact. energy: 0.136
local terms energy: -296.094794
where:
bonds (distance) C4'-P energy: -57.252
bonds (distance) P-C4' energy: -57.727
flat angles C4'-P-C4' energy: -57.726
flat angles P-C4'-P energy: -41.276
tors. eta vs tors. theta energy: -82.114
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -854.457550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.457550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.207550 (E_RNA)
where:
Base-Base interactions energy: -601.049
where: short stacking energy: -252.660
Base-Backbone interact. energy: -0.858
local terms energy: -274.300069
where:
bonds (distance) C4'-P energy: -57.172
bonds (distance) P-C4' energy: -47.597
flat angles C4'-P-C4' energy: -55.432
flat angles P-C4'-P energy: -43.925
tors. eta vs tors. theta energy: -70.173
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -800.727967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.727967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.477967 (E_RNA)
where:
Base-Base interactions energy: -549.072
where: short stacking energy: -241.451
Base-Backbone interact. energy: 2.715
local terms energy: -276.120486
where:
bonds (distance) C4'-P energy: -51.783
bonds (distance) P-C4' energy: -55.265
flat angles C4'-P-C4' energy: -57.295
flat angles P-C4'-P energy: -39.281
tors. eta vs tors. theta energy: -72.496
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -775.956149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.956149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.706149 (E_RNA)
where:
Base-Base interactions energy: -526.599
where: short stacking energy: -254.294
Base-Backbone interact. energy: 0.259
local terms energy: -271.366284
where:
bonds (distance) C4'-P energy: -52.927
bonds (distance) P-C4' energy: -50.608
flat angles C4'-P-C4' energy: -56.106
flat angles P-C4'-P energy: -38.245
tors. eta vs tors. theta energy: -73.480
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -758.266441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.266441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.016441 (E_RNA)
where:
Base-Base interactions energy: -513.605
where: short stacking energy: -224.696
Base-Backbone interact. energy: -3.031
local terms energy: -263.380469
where:
bonds (distance) C4'-P energy: -48.616
bonds (distance) P-C4' energy: -54.086
flat angles C4'-P-C4' energy: -57.253
flat angles P-C4'-P energy: -41.950
tors. eta vs tors. theta energy: -61.475
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -604.010949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.010949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.760949 (E_RNA)
where:
Base-Base interactions energy: -386.464
where: short stacking energy: -193.074
Base-Backbone interact. energy: -2.960
local terms energy: -236.336544
where:
bonds (distance) C4'-P energy: -50.261
bonds (distance) P-C4' energy: -53.108
flat angles C4'-P-C4' energy: -51.748
flat angles P-C4'-P energy: -33.687
tors. eta vs tors. theta energy: -47.533
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -446.024661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.024661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.774661 (E_RNA)
where:
Base-Base interactions energy: -288.534
where: short stacking energy: -125.010
Base-Backbone interact. energy: 0.174
local terms energy: -179.414206
where:
bonds (distance) C4'-P energy: -49.896
bonds (distance) P-C4' energy: -50.861
flat angles C4'-P-C4' energy: -37.311
flat angles P-C4'-P energy: -24.058
tors. eta vs tors. theta energy: -17.289
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -433.607523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.607523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.357523 (E_RNA)
where:
Base-Base interactions energy: -250.823
where: short stacking energy: -131.553
Base-Backbone interact. energy: 0.710
local terms energy: -205.244438
where:
bonds (distance) C4'-P energy: -52.557
bonds (distance) P-C4' energy: -52.752
flat angles C4'-P-C4' energy: -52.474
flat angles P-C4'-P energy: -22.472
tors. eta vs tors. theta energy: -24.989
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -235.681506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.681506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.431506 (E_RNA)
where:
Base-Base interactions energy: -99.049
where: short stacking energy: -84.279
Base-Backbone interact. energy: -0.431
local terms energy: -157.951380
where:
bonds (distance) C4'-P energy: -42.051
bonds (distance) P-C4' energy: -50.010
flat angles C4'-P-C4' energy: -44.272
flat angles P-C4'-P energy: -28.081
tors. eta vs tors. theta energy: 6.463
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -219.228952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.228952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.978952 (E_RNA)
where:
Base-Base interactions energy: -93.968
where: short stacking energy: -65.137
Base-Backbone interact. energy: -1.381
local terms energy: -145.630331
where:
bonds (distance) C4'-P energy: -40.678
bonds (distance) P-C4' energy: -53.204
flat angles C4'-P-C4' energy: -46.998
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: 15.584
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -937.911416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.911416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.661416 (E_RNA)
where:
Base-Base interactions energy: -651.815
where: short stacking energy: -290.136
Base-Backbone interact. energy: 1.506
local terms energy: -309.352071
where:
bonds (distance) C4'-P energy: -60.656
bonds (distance) P-C4' energy: -55.564
flat angles C4'-P-C4' energy: -67.249
flat angles P-C4'-P energy: -46.668
tors. eta vs tors. theta energy: -79.215
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -839.027013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.027013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.777013 (E_RNA)
where:
Base-Base interactions energy: -581.086
where: short stacking energy: -256.709
Base-Backbone interact. energy: 0.100
local terms energy: -279.790971
where:
bonds (distance) C4'-P energy: -52.718
bonds (distance) P-C4' energy: -53.483
flat angles C4'-P-C4' energy: -62.906
flat angles P-C4'-P energy: -41.432
tors. eta vs tors. theta energy: -69.251
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -803.778648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.778648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.528648 (E_RNA)
where:
Base-Base interactions energy: -556.101
where: short stacking energy: -251.033
Base-Backbone interact. energy: -0.147
local terms energy: -269.280409
where:
bonds (distance) C4'-P energy: -47.877
bonds (distance) P-C4' energy: -64.468
flat angles C4'-P-C4' energy: -49.550
flat angles P-C4'-P energy: -33.790
tors. eta vs tors. theta energy: -73.597
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -786.561803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.561803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.311803 (E_RNA)
where:
Base-Base interactions energy: -543.742
where: short stacking energy: -212.455
Base-Backbone interact. energy: -1.693
local terms energy: -262.876843
where:
bonds (distance) C4'-P energy: -48.187
bonds (distance) P-C4' energy: -57.582
flat angles C4'-P-C4' energy: -61.997
flat angles P-C4'-P energy: -34.527
tors. eta vs tors. theta energy: -60.583
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -762.728573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.728573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.478573 (E_RNA)
where:
Base-Base interactions energy: -532.433
where: short stacking energy: -246.283
Base-Backbone interact. energy: 0.562
local terms energy: -252.607860
where:
bonds (distance) C4'-P energy: -50.159
bonds (distance) P-C4' energy: -44.014
flat angles C4'-P-C4' energy: -54.120
flat angles P-C4'-P energy: -40.834
tors. eta vs tors. theta energy: -63.480
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -582.566789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.566789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.316789 (E_RNA)
where:
Base-Base interactions energy: -363.466
where: short stacking energy: -174.400
Base-Backbone interact. energy: -1.078
local terms energy: -239.772860
where:
bonds (distance) C4'-P energy: -42.885
bonds (distance) P-C4' energy: -60.346
flat angles C4'-P-C4' energy: -59.898
flat angles P-C4'-P energy: -31.857
tors. eta vs tors. theta energy: -44.786
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -445.509970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.509970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.259970 (E_RNA)
where:
Base-Base interactions energy: -262.987
where: short stacking energy: -146.413
Base-Backbone interact. energy: 0.600
local terms energy: -204.873458
where:
bonds (distance) C4'-P energy: -49.521
bonds (distance) P-C4' energy: -48.291
flat angles C4'-P-C4' energy: -48.032
flat angles P-C4'-P energy: -30.664
tors. eta vs tors. theta energy: -28.366
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -406.048087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.048087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.798087 (E_RNA)
where:
Base-Base interactions energy: -235.013
where: short stacking energy: -109.142
Base-Backbone interact. energy: -0.209
local terms energy: -192.575633
where:
bonds (distance) C4'-P energy: -48.854
bonds (distance) P-C4' energy: -61.590
flat angles C4'-P-C4' energy: -45.854
flat angles P-C4'-P energy: -24.603
tors. eta vs tors. theta energy: -11.675
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -259.724321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.724321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.474321 (E_RNA)
where:
Base-Base interactions energy: -96.628
where: short stacking energy: -85.040
Base-Backbone interact. energy: -0.365
local terms energy: -184.482128
where:
bonds (distance) C4'-P energy: -54.218
bonds (distance) P-C4' energy: -54.215
flat angles C4'-P-C4' energy: -48.337
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -2.732
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -222.603320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.603320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.353320 (E_RNA)
where:
Base-Base interactions energy: -102.389
where: short stacking energy: -78.436
Base-Backbone interact. energy: -0.850
local terms energy: -141.113766
where:
bonds (distance) C4'-P energy: -44.217
bonds (distance) P-C4' energy: -51.604
flat angles C4'-P-C4' energy: -25.277
flat angles P-C4'-P energy: -25.985
tors. eta vs tors. theta energy: 5.969
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -945.323338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.323338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.073338 (E_RNA)
where:
Base-Base interactions energy: -666.457
where: short stacking energy: -271.318
Base-Backbone interact. energy: -1.888
local terms energy: -298.727912
where:
bonds (distance) C4'-P energy: -49.928
bonds (distance) P-C4' energy: -49.741
flat angles C4'-P-C4' energy: -71.109
flat angles P-C4'-P energy: -41.313
tors. eta vs tors. theta energy: -86.637
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -852.531536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.531536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.281536 (E_RNA)
where:
Base-Base interactions energy: -588.354
where: short stacking energy: -260.232
Base-Backbone interact. energy: -0.512
local terms energy: -285.415432
where:
bonds (distance) C4'-P energy: -56.122
bonds (distance) P-C4' energy: -55.724
flat angles C4'-P-C4' energy: -58.051
flat angles P-C4'-P energy: -41.743
tors. eta vs tors. theta energy: -73.775
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -821.933571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.933571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.683571 (E_RNA)
where:
Base-Base interactions energy: -563.663
where: short stacking energy: -249.105
Base-Backbone interact. energy: -0.632
local terms energy: -279.388714
where:
bonds (distance) C4'-P energy: -53.697
bonds (distance) P-C4' energy: -56.019
flat angles C4'-P-C4' energy: -56.343
flat angles P-C4'-P energy: -38.621
tors. eta vs tors. theta energy: -74.708
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -785.679146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.679146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.429146 (E_RNA)
where:
Base-Base interactions energy: -554.681
where: short stacking energy: -233.377
Base-Backbone interact. energy: -1.029
local terms energy: -251.718684
where:
bonds (distance) C4'-P energy: -40.222
bonds (distance) P-C4' energy: -48.691
flat angles C4'-P-C4' energy: -60.929
flat angles P-C4'-P energy: -40.824
tors. eta vs tors. theta energy: -61.051
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -760.081037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.081037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.831037 (E_RNA)
where:
Base-Base interactions energy: -512.883
where: short stacking energy: -217.379
Base-Backbone interact. energy: -1.435
local terms energy: -267.512761
where:
bonds (distance) C4'-P energy: -57.255
bonds (distance) P-C4' energy: -59.653
flat angles C4'-P-C4' energy: -55.104
flat angles P-C4'-P energy: -42.671
tors. eta vs tors. theta energy: -52.830
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -579.075016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.075016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.825016 (E_RNA)
where:
Base-Base interactions energy: -381.589
where: short stacking energy: -205.338
Base-Backbone interact. energy: -0.077
local terms energy: -219.159121
where:
bonds (distance) C4'-P energy: -48.914
bonds (distance) P-C4' energy: -48.728
flat angles C4'-P-C4' energy: -56.548
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -41.947
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -424.004591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.004591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.754591 (E_RNA)
where:
Base-Base interactions energy: -258.945
where: short stacking energy: -139.104
Base-Backbone interact. energy: -3.857
local terms energy: -182.951838
where:
bonds (distance) C4'-P energy: -51.679
bonds (distance) P-C4' energy: -45.253
flat angles C4'-P-C4' energy: -40.892
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -20.285
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -421.151433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.151433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.901433 (E_RNA)
where:
Base-Base interactions energy: -258.390
where: short stacking energy: -124.858
Base-Backbone interact. energy: -1.609
local terms energy: -182.901906
where:
bonds (distance) C4'-P energy: -40.030
bonds (distance) P-C4' energy: -49.760
flat angles C4'-P-C4' energy: -38.564
flat angles P-C4'-P energy: -26.342
tors. eta vs tors. theta energy: -28.206
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -252.008594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.008594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.758594 (E_RNA)
where:
Base-Base interactions energy: -99.352
where: short stacking energy: -84.487
Base-Backbone interact. energy: -0.201
local terms energy: -174.206107
where:
bonds (distance) C4'-P energy: -55.294
bonds (distance) P-C4' energy: -40.596
flat angles C4'-P-C4' energy: -53.687
flat angles P-C4'-P energy: -26.993
tors. eta vs tors. theta energy: 2.363
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -229.976994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.976994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.726994 (E_RNA)
where:
Base-Base interactions energy: -99.731
where: short stacking energy: -98.277
Base-Backbone interact. energy: -1.661
local terms energy: -150.335163
where:
bonds (distance) C4'-P energy: -32.143
bonds (distance) P-C4' energy: -58.204
flat angles C4'-P-C4' energy: -27.418
flat angles P-C4'-P energy: -25.875
tors. eta vs tors. theta energy: -6.696
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -958.482503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.482503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.232503 (E_RNA)
where:
Base-Base interactions energy: -675.057
where: short stacking energy: -288.284
Base-Backbone interact. energy: -0.698
local terms energy: -304.477683
where:
bonds (distance) C4'-P energy: -53.156
bonds (distance) P-C4' energy: -61.529
flat angles C4'-P-C4' energy: -65.364
flat angles P-C4'-P energy: -40.541
tors. eta vs tors. theta energy: -83.887
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -876.256854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.256854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.006854 (E_RNA)
where:
Base-Base interactions energy: -606.786
where: short stacking energy: -279.062
Base-Backbone interact. energy: -1.331
local terms energy: -289.889702
where:
bonds (distance) C4'-P energy: -47.211
bonds (distance) P-C4' energy: -60.915
flat angles C4'-P-C4' energy: -55.233
flat angles P-C4'-P energy: -39.236
tors. eta vs tors. theta energy: -87.294
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -828.699404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.699404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.449404 (E_RNA)
where:
Base-Base interactions energy: -572.641
where: short stacking energy: -264.363
Base-Backbone interact. energy: 0.095
local terms energy: -277.904219
where:
bonds (distance) C4'-P energy: -52.251
bonds (distance) P-C4' energy: -55.275
flat angles C4'-P-C4' energy: -63.910
flat angles P-C4'-P energy: -36.612
tors. eta vs tors. theta energy: -69.855
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -768.489490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.489490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.239490 (E_RNA)
where:
Base-Base interactions energy: -526.442
where: short stacking energy: -238.514
Base-Backbone interact. energy: -1.685
local terms energy: -262.112769
where:
bonds (distance) C4'-P energy: -42.235
bonds (distance) P-C4' energy: -49.254
flat angles C4'-P-C4' energy: -54.692
flat angles P-C4'-P energy: -48.029
tors. eta vs tors. theta energy: -67.902
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -748.693078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.693078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.443078 (E_RNA)
where:
Base-Base interactions energy: -529.320
where: short stacking energy: -238.718
Base-Backbone interact. energy: 5.970
local terms energy: -247.093326
where:
bonds (distance) C4'-P energy: -49.690
bonds (distance) P-C4' energy: -49.280
flat angles C4'-P-C4' energy: -51.678
flat angles P-C4'-P energy: -33.893
tors. eta vs tors. theta energy: -62.552
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -584.909167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.909167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.659167 (E_RNA)
where:
Base-Base interactions energy: -392.668
where: short stacking energy: -192.224
Base-Backbone interact. energy: 0.430
local terms energy: -214.420993
where:
bonds (distance) C4'-P energy: -46.257
bonds (distance) P-C4' energy: -46.307
flat angles C4'-P-C4' energy: -48.286
flat angles P-C4'-P energy: -33.168
tors. eta vs tors. theta energy: -40.402
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -474.983628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.983628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.733628 (E_RNA)
where:
Base-Base interactions energy: -284.753
where: short stacking energy: -132.638
Base-Backbone interact. energy: -1.768
local terms energy: -210.211896
where:
bonds (distance) C4'-P energy: -48.973
bonds (distance) P-C4' energy: -57.807
flat angles C4'-P-C4' energy: -50.612
flat angles P-C4'-P energy: -36.005
tors. eta vs tors. theta energy: -16.816
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -413.609804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.609804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.359804 (E_RNA)
where:
Base-Base interactions energy: -252.359
where: short stacking energy: -131.550
Base-Backbone interact. energy: -1.733
local terms energy: -181.268106
where:
bonds (distance) C4'-P energy: -47.430
bonds (distance) P-C4' energy: -41.801
flat angles C4'-P-C4' energy: -41.790
flat angles P-C4'-P energy: -29.565
tors. eta vs tors. theta energy: -20.681
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -257.965086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.965086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.715086 (E_RNA)
where:
Base-Base interactions energy: -119.592
where: short stacking energy: -75.468
Base-Backbone interact. energy: 2.978
local terms energy: -163.101378
where:
bonds (distance) C4'-P energy: -47.901
bonds (distance) P-C4' energy: -57.186
flat angles C4'-P-C4' energy: -32.446
flat angles P-C4'-P energy: -27.190
tors. eta vs tors. theta energy: 1.621
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -255.888689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.888689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.638689 (E_RNA)
where:
Base-Base interactions energy: -100.505
where: short stacking energy: -97.160
Base-Backbone interact. energy: 0.186
local terms energy: -177.319635
where:
bonds (distance) C4'-P energy: -48.401
bonds (distance) P-C4' energy: -48.154
flat angles C4'-P-C4' energy: -50.138
flat angles P-C4'-P energy: -26.469
tors. eta vs tors. theta energy: -4.158
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -957.071984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.071984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.821984 (E_RNA)
where:
Base-Base interactions energy: -672.681
where: short stacking energy: -278.924
Base-Backbone interact. energy: -1.279
local terms energy: -304.862297
where:
bonds (distance) C4'-P energy: -55.553
bonds (distance) P-C4' energy: -65.630
flat angles C4'-P-C4' energy: -57.967
flat angles P-C4'-P energy: -46.746
tors. eta vs tors. theta energy: -78.965
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -876.017103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.017103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.767103 (E_RNA)
where:
Base-Base interactions energy: -597.175
where: short stacking energy: -265.096
Base-Backbone interact. energy: -0.661
local terms energy: -299.930627
where:
bonds (distance) C4'-P energy: -52.850
bonds (distance) P-C4' energy: -55.056
flat angles C4'-P-C4' energy: -69.865
flat angles P-C4'-P energy: -41.037
tors. eta vs tors. theta energy: -81.122
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -849.867660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.867660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.617660 (E_RNA)
where:
Base-Base interactions energy: -596.051
where: short stacking energy: -269.425
Base-Backbone interact. energy: -0.349
local terms energy: -275.217957
where:
bonds (distance) C4'-P energy: -53.912
bonds (distance) P-C4' energy: -50.481
flat angles C4'-P-C4' energy: -47.730
flat angles P-C4'-P energy: -41.479
tors. eta vs tors. theta energy: -81.616
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -792.823326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.823326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.573326 (E_RNA)
where:
Base-Base interactions energy: -526.481
where: short stacking energy: -244.861
Base-Backbone interact. energy: -0.900
local terms energy: -287.192181
where:
bonds (distance) C4'-P energy: -64.734
bonds (distance) P-C4' energy: -56.215
flat angles C4'-P-C4' energy: -63.748
flat angles P-C4'-P energy: -44.960
tors. eta vs tors. theta energy: -57.536
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -745.534228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.534228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.284228 (E_RNA)
where:
Base-Base interactions energy: -499.102
where: short stacking energy: -225.137
Base-Backbone interact. energy: -1.333
local terms energy: -266.849074
where:
bonds (distance) C4'-P energy: -43.028
bonds (distance) P-C4' energy: -58.517
flat angles C4'-P-C4' energy: -57.442
flat angles P-C4'-P energy: -41.432
tors. eta vs tors. theta energy: -66.430
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -589.095489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.095489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.845489 (E_RNA)
where:
Base-Base interactions energy: -390.122
where: short stacking energy: -190.675
Base-Backbone interact. energy: -0.638
local terms energy: -220.085842
where:
bonds (distance) C4'-P energy: -43.762
bonds (distance) P-C4' energy: -51.976
flat angles C4'-P-C4' energy: -48.406
flat angles P-C4'-P energy: -35.004
tors. eta vs tors. theta energy: -40.938
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -422.268066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.268066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.018066 (E_RNA)
where:
Base-Base interactions energy: -257.991
where: short stacking energy: -141.037
Base-Backbone interact. energy: -1.877
local terms energy: -184.149520
where:
bonds (distance) C4'-P energy: -42.354
bonds (distance) P-C4' energy: -32.944
flat angles C4'-P-C4' energy: -53.346
flat angles P-C4'-P energy: -30.861
tors. eta vs tors. theta energy: -24.645
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -454.250730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.250730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.000730 (E_RNA)
where:
Base-Base interactions energy: -284.518
where: short stacking energy: -146.729
Base-Backbone interact. energy: -1.022
local terms energy: -190.460703
where:
bonds (distance) C4'-P energy: -45.742
bonds (distance) P-C4' energy: -39.440
flat angles C4'-P-C4' energy: -50.505
flat angles P-C4'-P energy: -29.929
tors. eta vs tors. theta energy: -24.844
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -245.272690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.272690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.022690 (E_RNA)
where:
Base-Base interactions energy: -126.808
where: short stacking energy: -85.972
Base-Backbone interact. energy: 0.516
local terms energy: -140.731268
where:
bonds (distance) C4'-P energy: -49.921
bonds (distance) P-C4' energy: -25.178
flat angles C4'-P-C4' energy: -44.796
flat angles P-C4'-P energy: -20.182
tors. eta vs tors. theta energy: -0.654
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -212.873290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.873290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.623290 (E_RNA)
where:
Base-Base interactions energy: -85.105
where: short stacking energy: -69.291
Base-Backbone interact. energy: 0.414
local terms energy: -149.932498
where:
bonds (distance) C4'-P energy: -39.886
bonds (distance) P-C4' energy: -48.103
flat angles C4'-P-C4' energy: -33.426
flat angles P-C4'-P energy: -27.034
tors. eta vs tors. theta energy: -1.483
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -959.203864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.203864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.953864 (E_RNA)
where:
Base-Base interactions energy: -681.863
where: short stacking energy: -290.568
Base-Backbone interact. energy: 0.380
local terms energy: -299.470774
where:
bonds (distance) C4'-P energy: -51.975
bonds (distance) P-C4' energy: -57.305
flat angles C4'-P-C4' energy: -63.238
flat angles P-C4'-P energy: -45.870
tors. eta vs tors. theta energy: -81.083
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -867.861853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.861853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.611853 (E_RNA)
where:
Base-Base interactions energy: -587.293
where: short stacking energy: -268.489
Base-Backbone interact. energy: -0.283
local terms energy: -302.035900
where:
bonds (distance) C4'-P energy: -56.837
bonds (distance) P-C4' energy: -61.153
flat angles C4'-P-C4' energy: -59.600
flat angles P-C4'-P energy: -46.287
tors. eta vs tors. theta energy: -78.159
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -804.896145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.896145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.646145 (E_RNA)
where:
Base-Base interactions energy: -551.191
where: short stacking energy: -247.777
Base-Backbone interact. energy: -0.332
local terms energy: -275.123321
where:
bonds (distance) C4'-P energy: -44.356
bonds (distance) P-C4' energy: -55.124
flat angles C4'-P-C4' energy: -62.863
flat angles P-C4'-P energy: -41.709
tors. eta vs tors. theta energy: -71.071
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -820.340880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.340880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.090880 (E_RNA)
where:
Base-Base interactions energy: -560.233
where: short stacking energy: -250.601
Base-Backbone interact. energy: -0.641
local terms energy: -281.216916
where:
bonds (distance) C4'-P energy: -52.693
bonds (distance) P-C4' energy: -51.648
flat angles C4'-P-C4' energy: -59.440
flat angles P-C4'-P energy: -42.084
tors. eta vs tors. theta energy: -75.351
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -745.675043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.675043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.425043 (E_RNA)
where:
Base-Base interactions energy: -503.212
where: short stacking energy: -226.895
Base-Backbone interact. energy: -0.399
local terms energy: -263.813548
where:
bonds (distance) C4'-P energy: -49.401
bonds (distance) P-C4' energy: -55.475
flat angles C4'-P-C4' energy: -57.787
flat angles P-C4'-P energy: -39.591
tors. eta vs tors. theta energy: -61.560
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -605.904817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.904817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.654817 (E_RNA)
where:
Base-Base interactions energy: -394.863
where: short stacking energy: -197.920
Base-Backbone interact. energy: -0.861
local terms energy: -231.930807
where:
bonds (distance) C4'-P energy: -47.556
bonds (distance) P-C4' energy: -43.833
flat angles C4'-P-C4' energy: -51.197
flat angles P-C4'-P energy: -40.980
tors. eta vs tors. theta energy: -48.366
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -468.074069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.074069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.824069 (E_RNA)
where:
Base-Base interactions energy: -280.089
where: short stacking energy: -146.544
Base-Backbone interact. energy: -0.730
local terms energy: -209.005404
where:
bonds (distance) C4'-P energy: -47.416
bonds (distance) P-C4' energy: -51.013
flat angles C4'-P-C4' energy: -44.905
flat angles P-C4'-P energy: -34.315
tors. eta vs tors. theta energy: -31.357
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -407.074959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.074959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.824959 (E_RNA)
where:
Base-Base interactions energy: -232.307
where: short stacking energy: -128.451
Base-Backbone interact. energy: 1.399
local terms energy: -197.916901
where:
bonds (distance) C4'-P energy: -55.539
bonds (distance) P-C4' energy: -57.497
flat angles C4'-P-C4' energy: -40.609
flat angles P-C4'-P energy: -30.541
tors. eta vs tors. theta energy: -13.730
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -266.152535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.152535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.902535 (E_RNA)
where:
Base-Base interactions energy: -115.951
where: short stacking energy: -85.545
Base-Backbone interact. energy: -2.521
local terms energy: -169.430430
where:
bonds (distance) C4'-P energy: -47.299
bonds (distance) P-C4' energy: -52.213
flat angles C4'-P-C4' energy: -50.278
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: 0.286
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -220.844528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.844528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.594528 (E_RNA)
where:
Base-Base interactions energy: -78.477
where: short stacking energy: -64.196
Base-Backbone interact. energy: -2.136
local terms energy: -161.981107
where:
bonds (distance) C4'-P energy: -45.967
bonds (distance) P-C4' energy: -42.695
flat angles C4'-P-C4' energy: -48.759
flat angles P-C4'-P energy: -32.716
tors. eta vs tors. theta energy: 8.156
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -961.755626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.755626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.505626 (E_RNA)
where:
Base-Base interactions energy: -678.734
where: short stacking energy: -285.741
Base-Backbone interact. energy: 1.688
local terms energy: -306.459570
where:
bonds (distance) C4'-P energy: -52.053
bonds (distance) P-C4' energy: -58.022
flat angles C4'-P-C4' energy: -69.353
flat angles P-C4'-P energy: -46.540
tors. eta vs tors. theta energy: -80.492
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -885.551244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.551244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.301244 (E_RNA)
where:
Base-Base interactions energy: -606.137
where: short stacking energy: -274.396
Base-Backbone interact. energy: -2.317
local terms energy: -298.846725
where:
bonds (distance) C4'-P energy: -56.209
bonds (distance) P-C4' energy: -59.069
flat angles C4'-P-C4' energy: -60.383
flat angles P-C4'-P energy: -44.463
tors. eta vs tors. theta energy: -78.723
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -799.020722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.020722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.770722 (E_RNA)
where:
Base-Base interactions energy: -540.542
where: short stacking energy: -229.802
Base-Backbone interact. energy: -2.386
local terms energy: -277.842815
where:
bonds (distance) C4'-P energy: -62.226
bonds (distance) P-C4' energy: -59.493
flat angles C4'-P-C4' energy: -56.911
flat angles P-C4'-P energy: -35.210
tors. eta vs tors. theta energy: -64.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -855.611465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.611465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.361465 (E_RNA)
where:
Base-Base interactions energy: -599.710
where: short stacking energy: -275.359
Base-Backbone interact. energy: -1.137
local terms energy: -276.514323
where:
bonds (distance) C4'-P energy: -45.189
bonds (distance) P-C4' energy: -45.479
flat angles C4'-P-C4' energy: -61.366
flat angles P-C4'-P energy: -38.936
tors. eta vs tors. theta energy: -85.545
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -745.940490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.940490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.690490 (E_RNA)
where:
Base-Base interactions energy: -504.125
where: short stacking energy: -237.960
Base-Backbone interact. energy: -0.370
local terms energy: -263.195662
where:
bonds (distance) C4'-P energy: -57.214
bonds (distance) P-C4' energy: -53.699
flat angles C4'-P-C4' energy: -52.744
flat angles P-C4'-P energy: -36.353
tors. eta vs tors. theta energy: -63.185
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -615.602088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.602088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.352088 (E_RNA)
where:
Base-Base interactions energy: -387.032
where: short stacking energy: -201.962
Base-Backbone interact. energy: -1.127
local terms energy: -249.193499
where:
bonds (distance) C4'-P energy: -47.774
bonds (distance) P-C4' energy: -55.749
flat angles C4'-P-C4' energy: -56.290
flat angles P-C4'-P energy: -38.896
tors. eta vs tors. theta energy: -50.485
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -461.882477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.882477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.632477 (E_RNA)
where:
Base-Base interactions energy: -268.639
where: short stacking energy: -154.844
Base-Backbone interact. energy: 1.202
local terms energy: -216.195536
where:
bonds (distance) C4'-P energy: -44.038
bonds (distance) P-C4' energy: -51.305
flat angles C4'-P-C4' energy: -52.532
flat angles P-C4'-P energy: -37.974
tors. eta vs tors. theta energy: -30.346
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -362.244201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.244201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.994201 (E_RNA)
where:
Base-Base interactions energy: -201.301
where: short stacking energy: -124.263
Base-Backbone interact. energy: -0.391
local terms energy: -182.302497
where:
bonds (distance) C4'-P energy: -52.675
bonds (distance) P-C4' energy: -41.401
flat angles C4'-P-C4' energy: -48.261
flat angles P-C4'-P energy: -26.849
tors. eta vs tors. theta energy: -13.116
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -264.149369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.149369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.899369 (E_RNA)
where:
Base-Base interactions energy: -109.397
where: short stacking energy: -85.939
Base-Backbone interact. energy: 1.479
local terms energy: -177.981317
where:
bonds (distance) C4'-P energy: -44.215
bonds (distance) P-C4' energy: -53.379
flat angles C4'-P-C4' energy: -42.709
flat angles P-C4'-P energy: -34.384
tors. eta vs tors. theta energy: -3.294
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -231.344266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.344266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.094266 (E_RNA)
where:
Base-Base interactions energy: -92.283
where: short stacking energy: -60.962
Base-Backbone interact. energy: 0.465
local terms energy: -161.276090
where:
bonds (distance) C4'-P energy: -49.314
bonds (distance) P-C4' energy: -51.476
flat angles C4'-P-C4' energy: -53.776
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: 8.411
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -967.925061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.925061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.675061 (E_RNA)
where:
Base-Base interactions energy: -679.626
where: short stacking energy: -286.807
Base-Backbone interact. energy: 0.179
local terms energy: -310.227790
where:
bonds (distance) C4'-P energy: -59.797
bonds (distance) P-C4' energy: -60.704
flat angles C4'-P-C4' energy: -69.867
flat angles P-C4'-P energy: -47.537
tors. eta vs tors. theta energy: -72.322
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -859.124080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.124080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.874080 (E_RNA)
where:
Base-Base interactions energy: -590.272
where: short stacking energy: -264.653
Base-Backbone interact. energy: -1.145
local terms energy: -289.457042
where:
bonds (distance) C4'-P energy: -52.112
bonds (distance) P-C4' energy: -59.788
flat angles C4'-P-C4' energy: -60.585
flat angles P-C4'-P energy: -37.837
tors. eta vs tors. theta energy: -79.136
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -859.405829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.405829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.155829 (E_RNA)
where:
Base-Base interactions energy: -593.671
where: short stacking energy: -267.004
Base-Backbone interact. energy: -0.066
local terms energy: -287.419374
where:
bonds (distance) C4'-P energy: -50.655
bonds (distance) P-C4' energy: -55.436
flat angles C4'-P-C4' energy: -56.060
flat angles P-C4'-P energy: -44.176
tors. eta vs tors. theta energy: -81.092
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -798.893651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.893651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.643651 (E_RNA)
where:
Base-Base interactions energy: -552.741
where: short stacking energy: -256.217
Base-Backbone interact. energy: -0.727
local terms energy: -267.175853
where:
bonds (distance) C4'-P energy: -45.368
bonds (distance) P-C4' energy: -53.538
flat angles C4'-P-C4' energy: -61.260
flat angles P-C4'-P energy: -37.692
tors. eta vs tors. theta energy: -69.317
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -781.797197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.797197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.547197 (E_RNA)
where:
Base-Base interactions energy: -535.099
where: short stacking energy: -249.913
Base-Backbone interact. energy: 2.393
local terms energy: -270.841282
where:
bonds (distance) C4'-P energy: -56.864
bonds (distance) P-C4' energy: -53.701
flat angles C4'-P-C4' energy: -59.756
flat angles P-C4'-P energy: -26.185
tors. eta vs tors. theta energy: -74.336
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -619.236677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.236677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.986677 (E_RNA)
where:
Base-Base interactions energy: -389.867
where: short stacking energy: -185.623
Base-Backbone interact. energy: 4.770
local terms energy: -255.889652
where:
bonds (distance) C4'-P energy: -60.185
bonds (distance) P-C4' energy: -56.195
flat angles C4'-P-C4' energy: -55.140
flat angles P-C4'-P energy: -36.511
tors. eta vs tors. theta energy: -47.858
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -481.116439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.116439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.866439 (E_RNA)
where:
Base-Base interactions energy: -297.754
where: short stacking energy: -161.287
Base-Backbone interact. energy: 1.026
local terms energy: -206.137628
where:
bonds (distance) C4'-P energy: -36.961
bonds (distance) P-C4' energy: -52.686
flat angles C4'-P-C4' energy: -43.902
flat angles P-C4'-P energy: -38.879
tors. eta vs tors. theta energy: -33.710
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -319.572599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.572599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.322599 (E_RNA)
where:
Base-Base interactions energy: -169.135
where: short stacking energy: -114.066
Base-Backbone interact. energy: -0.621
local terms energy: -171.566481
where:
bonds (distance) C4'-P energy: -32.807
bonds (distance) P-C4' energy: -46.093
flat angles C4'-P-C4' energy: -52.118
flat angles P-C4'-P energy: -26.654
tors. eta vs tors. theta energy: -13.895
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -294.035694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.035694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.785694 (E_RNA)
where:
Base-Base interactions energy: -140.177
where: short stacking energy: -97.751
Base-Backbone interact. energy: -0.169
local terms energy: -175.440443
where:
bonds (distance) C4'-P energy: -55.943
bonds (distance) P-C4' energy: -49.599
flat angles C4'-P-C4' energy: -39.979
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -10.069
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -219.497414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.497414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.247414 (E_RNA)
where:
Base-Base interactions energy: -78.852
where: short stacking energy: -76.660
Base-Backbone interact. energy: 0.740
local terms energy: -163.135718
where:
bonds (distance) C4'-P energy: -47.364
bonds (distance) P-C4' energy: -48.085
flat angles C4'-P-C4' energy: -42.442
flat angles P-C4'-P energy: -27.170
tors. eta vs tors. theta energy: 1.925
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -968.542644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.542644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.292644 (E_RNA)
where:
Base-Base interactions energy: -689.838
where: short stacking energy: -287.643
Base-Backbone interact. energy: -1.217
local terms energy: -299.237505
where:
bonds (distance) C4'-P energy: -58.041
bonds (distance) P-C4' energy: -55.695
flat angles C4'-P-C4' energy: -60.440
flat angles P-C4'-P energy: -42.836
tors. eta vs tors. theta energy: -82.225
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -870.750741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.750741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.500741 (E_RNA)
where:
Base-Base interactions energy: -596.495
where: short stacking energy: -248.721
Base-Backbone interact. energy: 0.810
local terms energy: -296.815240
where:
bonds (distance) C4'-P energy: -53.423
bonds (distance) P-C4' energy: -60.687
flat angles C4'-P-C4' energy: -65.061
flat angles P-C4'-P energy: -45.199
tors. eta vs tors. theta energy: -72.445
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -856.958675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.958675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.708675 (E_RNA)
where:
Base-Base interactions energy: -587.305
where: short stacking energy: -256.051
Base-Backbone interact. energy: 0.880
local terms energy: -292.283269
where:
bonds (distance) C4'-P energy: -57.545
bonds (distance) P-C4' energy: -53.153
flat angles C4'-P-C4' energy: -55.960
flat angles P-C4'-P energy: -41.327
tors. eta vs tors. theta energy: -84.298
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -791.128701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.128701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.878701 (E_RNA)
where:
Base-Base interactions energy: -551.984
where: short stacking energy: -243.567
Base-Backbone interact. energy: -1.157
local terms energy: -259.738431
where:
bonds (distance) C4'-P energy: -56.397
bonds (distance) P-C4' energy: -54.680
flat angles C4'-P-C4' energy: -51.791
flat angles P-C4'-P energy: -35.192
tors. eta vs tors. theta energy: -61.679
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -703.345217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.345217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.095217 (E_RNA)
where:
Base-Base interactions energy: -473.359
where: short stacking energy: -207.184
Base-Backbone interact. energy: -1.207
local terms energy: -250.528975
where:
bonds (distance) C4'-P energy: -44.780
bonds (distance) P-C4' energy: -54.664
flat angles C4'-P-C4' energy: -57.201
flat angles P-C4'-P energy: -35.091
tors. eta vs tors. theta energy: -58.793
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -603.909338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.909338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.659338 (E_RNA)
where:
Base-Base interactions energy: -388.203
where: short stacking energy: -193.297
Base-Backbone interact. energy: -0.624
local terms energy: -236.833111
where:
bonds (distance) C4'-P energy: -44.941
bonds (distance) P-C4' energy: -54.521
flat angles C4'-P-C4' energy: -56.860
flat angles P-C4'-P energy: -31.253
tors. eta vs tors. theta energy: -49.258
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -473.131574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.131574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.881574 (E_RNA)
where:
Base-Base interactions energy: -276.280
where: short stacking energy: -134.572
Base-Backbone interact. energy: -1.844
local terms energy: -216.757558
where:
bonds (distance) C4'-P energy: -48.323
bonds (distance) P-C4' energy: -55.630
flat angles C4'-P-C4' energy: -47.678
flat angles P-C4'-P energy: -32.037
tors. eta vs tors. theta energy: -33.090
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -356.146527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.146527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.896527 (E_RNA)
where:
Base-Base interactions energy: -185.857
where: short stacking energy: -118.436
Base-Backbone interact. energy: 4.848
local terms energy: -196.886665
where:
bonds (distance) C4'-P energy: -51.800
bonds (distance) P-C4' energy: -42.053
flat angles C4'-P-C4' energy: -53.071
flat angles P-C4'-P energy: -33.943
tors. eta vs tors. theta energy: -16.020
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -260.081039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.081039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.831039 (E_RNA)
where:
Base-Base interactions energy: -126.504
where: short stacking energy: -82.842
Base-Backbone interact. energy: -1.107
local terms energy: -154.219586
where:
bonds (distance) C4'-P energy: -32.023
bonds (distance) P-C4' energy: -52.738
flat angles C4'-P-C4' energy: -41.765
flat angles P-C4'-P energy: -29.074
tors. eta vs tors. theta energy: 1.380
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -214.711603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.711603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.461603 (E_RNA)
where:
Base-Base interactions energy: -80.585
where: short stacking energy: -74.908
Base-Backbone interact. energy: -0.515
local terms energy: -155.361172
where:
bonds (distance) C4'-P energy: -48.091
bonds (distance) P-C4' energy: -44.071
flat angles C4'-P-C4' energy: -47.900
flat angles P-C4'-P energy: -27.046
tors. eta vs tors. theta energy: 11.746
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -964.942668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.942668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.692668 (E_RNA)
where:
Base-Base interactions energy: -701.207
where: short stacking energy: -293.069
Base-Backbone interact. energy: -0.363
local terms energy: -285.122575
where:
bonds (distance) C4'-P energy: -51.555
bonds (distance) P-C4' energy: -55.800
flat angles C4'-P-C4' energy: -62.680
flat angles P-C4'-P energy: -39.182
tors. eta vs tors. theta energy: -75.905
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -838.923285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.923285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.673285 (E_RNA)
where:
Base-Base interactions energy: -581.278
where: short stacking energy: -260.749
Base-Backbone interact. energy: -2.373
local terms energy: -277.022111
where:
bonds (distance) C4'-P energy: -47.846
bonds (distance) P-C4' energy: -58.049
flat angles C4'-P-C4' energy: -62.537
flat angles P-C4'-P energy: -34.009
tors. eta vs tors. theta energy: -74.581
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -851.648680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.648680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.398680 (E_RNA)
where:
Base-Base interactions energy: -580.099
where: short stacking energy: -264.305
Base-Backbone interact. energy: -0.005
local terms energy: -293.294273
where:
bonds (distance) C4'-P energy: -52.708
bonds (distance) P-C4' energy: -54.621
flat angles C4'-P-C4' energy: -61.832
flat angles P-C4'-P energy: -40.705
tors. eta vs tors. theta energy: -83.429
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -750.611954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.611954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.361954 (E_RNA)
where:
Base-Base interactions energy: -519.190
where: short stacking energy: -252.074
Base-Backbone interact. energy: 0.017
local terms energy: -253.189561
where:
bonds (distance) C4'-P energy: -51.574
bonds (distance) P-C4' energy: -50.002
flat angles C4'-P-C4' energy: -51.831
flat angles P-C4'-P energy: -35.187
tors. eta vs tors. theta energy: -64.596
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -739.471894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.471894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.221894 (E_RNA)
where:
Base-Base interactions energy: -484.412
where: short stacking energy: -224.161
Base-Backbone interact. energy: -0.181
local terms energy: -276.628281
where:
bonds (distance) C4'-P energy: -52.641
bonds (distance) P-C4' energy: -52.552
flat angles C4'-P-C4' energy: -55.771
flat angles P-C4'-P energy: -45.004
tors. eta vs tors. theta energy: -70.660
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -585.726368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.726368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.476368 (E_RNA)
where:
Base-Base interactions energy: -395.617
where: short stacking energy: -183.261
Base-Backbone interact. energy: -0.365
local terms energy: -211.494094
where:
bonds (distance) C4'-P energy: -49.413
bonds (distance) P-C4' energy: -37.535
flat angles C4'-P-C4' energy: -43.010
flat angles P-C4'-P energy: -35.979
tors. eta vs tors. theta energy: -45.557
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -468.908086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.908086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.658086 (E_RNA)
where:
Base-Base interactions energy: -292.639
where: short stacking energy: -151.521
Base-Backbone interact. energy: 1.945
local terms energy: -199.963722
where:
bonds (distance) C4'-P energy: -44.548
bonds (distance) P-C4' energy: -45.352
flat angles C4'-P-C4' energy: -55.750
flat angles P-C4'-P energy: -32.291
tors. eta vs tors. theta energy: -22.022
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -332.487465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.487465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.237465 (E_RNA)
where:
Base-Base interactions energy: -181.835
where: short stacking energy: -103.085
Base-Backbone interact. energy: -1.093
local terms energy: -171.309526
where:
bonds (distance) C4'-P energy: -41.912
bonds (distance) P-C4' energy: -52.998
flat angles C4'-P-C4' energy: -40.267
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -14.089
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -258.521719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.521719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.271719 (E_RNA)
where:
Base-Base interactions energy: -135.880
where: short stacking energy: -68.992
Base-Backbone interact. energy: 0.872
local terms energy: -145.263646
where:
bonds (distance) C4'-P energy: -48.508
bonds (distance) P-C4' energy: -39.783
flat angles C4'-P-C4' energy: -38.195
flat angles P-C4'-P energy: -27.736
tors. eta vs tors. theta energy: 8.959
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -215.063803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.063803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.813803 (E_RNA)
where:
Base-Base interactions energy: -90.183
where: short stacking energy: -69.506
Base-Backbone interact. energy: -1.173
local terms energy: -145.457402
where:
bonds (distance) C4'-P energy: -39.476
bonds (distance) P-C4' energy: -50.242
flat angles C4'-P-C4' energy: -38.190
flat angles P-C4'-P energy: -18.834
tors. eta vs tors. theta energy: 1.285
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -948.752591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.752591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.502591 (E_RNA)
where:
Base-Base interactions energy: -679.133
where: short stacking energy: -290.204
Base-Backbone interact. energy: -0.346
local terms energy: -291.023147
where:
bonds (distance) C4'-P energy: -56.825
bonds (distance) P-C4' energy: -50.191
flat angles C4'-P-C4' energy: -65.052
flat angles P-C4'-P energy: -44.228
tors. eta vs tors. theta energy: -74.727
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -891.115837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.115837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.865837 (E_RNA)
where:
Base-Base interactions energy: -609.554
where: short stacking energy: -280.415
Base-Backbone interact. energy: -0.043
local terms energy: -303.269132
where:
bonds (distance) C4'-P energy: -63.949
bonds (distance) P-C4' energy: -63.211
flat angles C4'-P-C4' energy: -60.842
flat angles P-C4'-P energy: -34.312
tors. eta vs tors. theta energy: -80.955
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -834.307445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.307445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.057445 (E_RNA)
where:
Base-Base interactions energy: -577.931
where: short stacking energy: -240.508
Base-Backbone interact. energy: 1.125
local terms energy: -279.251430
where:
bonds (distance) C4'-P energy: -48.867
bonds (distance) P-C4' energy: -51.549
flat angles C4'-P-C4' energy: -60.341
flat angles P-C4'-P energy: -48.554
tors. eta vs tors. theta energy: -69.942
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -775.813621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.813621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.563621 (E_RNA)
where:
Base-Base interactions energy: -549.249
where: short stacking energy: -242.183
Base-Backbone interact. energy: -0.587
local terms energy: -247.727307
where:
bonds (distance) C4'-P energy: -46.613
bonds (distance) P-C4' energy: -59.475
flat angles C4'-P-C4' energy: -51.903
flat angles P-C4'-P energy: -28.053
tors. eta vs tors. theta energy: -61.684
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -710.293140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.293140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.043140 (E_RNA)
where:
Base-Base interactions energy: -500.820
where: short stacking energy: -212.447
Base-Backbone interact. energy: -1.732
local terms energy: -229.491616
where:
bonds (distance) C4'-P energy: -41.797
bonds (distance) P-C4' energy: -50.978
flat angles C4'-P-C4' energy: -49.439
flat angles P-C4'-P energy: -33.909
tors. eta vs tors. theta energy: -53.369
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -611.686696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.686696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.436696 (E_RNA)
where:
Base-Base interactions energy: -393.107
where: short stacking energy: -180.026
Base-Backbone interact. energy: 0.994
local terms energy: -241.323795
where:
bonds (distance) C4'-P energy: -46.139
bonds (distance) P-C4' energy: -53.390
flat angles C4'-P-C4' energy: -57.041
flat angles P-C4'-P energy: -40.184
tors. eta vs tors. theta energy: -44.571
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -501.923175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.923175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.673175 (E_RNA)
where:
Base-Base interactions energy: -315.614
where: short stacking energy: -153.100
Base-Backbone interact. energy: -1.221
local terms energy: -206.837838
where:
bonds (distance) C4'-P energy: -36.858
bonds (distance) P-C4' energy: -58.280
flat angles C4'-P-C4' energy: -53.379
flat angles P-C4'-P energy: -29.295
tors. eta vs tors. theta energy: -29.025
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -350.890122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.890122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.640122 (E_RNA)
where:
Base-Base interactions energy: -200.775
where: short stacking energy: -136.285
Base-Backbone interact. energy: -0.767
local terms energy: -171.098323
where:
bonds (distance) C4'-P energy: -34.648
bonds (distance) P-C4' energy: -42.998
flat angles C4'-P-C4' energy: -49.097
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -20.189
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -301.589900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.589900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.339900 (E_RNA)
where:
Base-Base interactions energy: -152.826
where: short stacking energy: -78.142
Base-Backbone interact. energy: -1.128
local terms energy: -169.386314
where:
bonds (distance) C4'-P energy: -43.084
bonds (distance) P-C4' energy: -49.961
flat angles C4'-P-C4' energy: -47.924
flat angles P-C4'-P energy: -35.198
tors. eta vs tors. theta energy: 6.781
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -228.832823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.832823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.582823 (E_RNA)
where:
Base-Base interactions energy: -90.357
where: short stacking energy: -81.652
Base-Backbone interact. energy: -1.098
local terms energy: -159.127911
where:
bonds (distance) C4'-P energy: -38.492
bonds (distance) P-C4' energy: -53.289
flat angles C4'-P-C4' energy: -39.748
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -6.030
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -935.977120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.977120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.727120 (E_RNA)
where:
Base-Base interactions energy: -661.272
where: short stacking energy: -280.803
Base-Backbone interact. energy: -0.931
local terms energy: -295.523765
where:
bonds (distance) C4'-P energy: -55.964
bonds (distance) P-C4' energy: -52.003
flat angles C4'-P-C4' energy: -67.597
flat angles P-C4'-P energy: -44.952
tors. eta vs tors. theta energy: -75.009
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -893.434140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.434140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.184140 (E_RNA)
where:
Base-Base interactions energy: -618.528
where: short stacking energy: -290.758
Base-Backbone interact. energy: 1.214
local terms energy: -297.870353
where:
bonds (distance) C4'-P energy: -53.394
bonds (distance) P-C4' energy: -53.980
flat angles C4'-P-C4' energy: -62.108
flat angles P-C4'-P energy: -48.343
tors. eta vs tors. theta energy: -80.046
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -818.883098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.883098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.633098 (E_RNA)
where:
Base-Base interactions energy: -561.828
where: short stacking energy: -234.993
Base-Backbone interact. energy: -0.832
local terms energy: -277.973460
where:
bonds (distance) C4'-P energy: -59.108
bonds (distance) P-C4' energy: -58.368
flat angles C4'-P-C4' energy: -62.357
flat angles P-C4'-P energy: -33.686
tors. eta vs tors. theta energy: -64.456
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -779.337187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.337187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.087187 (E_RNA)
where:
Base-Base interactions energy: -550.295
where: short stacking energy: -239.935
Base-Backbone interact. energy: -0.606
local terms energy: -250.185775
where:
bonds (distance) C4'-P energy: -51.252
bonds (distance) P-C4' energy: -59.834
flat angles C4'-P-C4' energy: -52.509
flat angles P-C4'-P energy: -28.213
tors. eta vs tors. theta energy: -58.378
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -746.633894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.633894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.383894 (E_RNA)
where:
Base-Base interactions energy: -522.417
where: short stacking energy: -220.979
Base-Backbone interact. energy: -0.511
local terms energy: -245.456179
where:
bonds (distance) C4'-P energy: -52.945
bonds (distance) P-C4' energy: -38.634
flat angles C4'-P-C4' energy: -49.733
flat angles P-C4'-P energy: -42.270
tors. eta vs tors. theta energy: -61.875
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -626.606126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.606126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.356126 (E_RNA)
where:
Base-Base interactions energy: -400.860
where: short stacking energy: -209.899
Base-Backbone interact. energy: -0.348
local terms energy: -247.147727
where:
bonds (distance) C4'-P energy: -55.622
bonds (distance) P-C4' energy: -45.086
flat angles C4'-P-C4' energy: -56.850
flat angles P-C4'-P energy: -31.181
tors. eta vs tors. theta energy: -58.410
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -487.786432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.786432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.536432 (E_RNA)
where:
Base-Base interactions energy: -298.598
where: short stacking energy: -161.326
Base-Backbone interact. energy: -0.840
local terms energy: -210.099146
where:
bonds (distance) C4'-P energy: -39.959
bonds (distance) P-C4' energy: -53.925
flat angles C4'-P-C4' energy: -47.538
flat angles P-C4'-P energy: -35.353
tors. eta vs tors. theta energy: -33.324
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -327.168003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.168003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.918003 (E_RNA)
where:
Base-Base interactions energy: -173.495
where: short stacking energy: -114.622
Base-Backbone interact. energy: -0.590
local terms energy: -174.832406
where:
bonds (distance) C4'-P energy: -38.890
bonds (distance) P-C4' energy: -48.933
flat angles C4'-P-C4' energy: -47.840
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -15.276
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -264.457044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.457044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.207044 (E_RNA)
where:
Base-Base interactions energy: -120.799
where: short stacking energy: -98.260
Base-Backbone interact. energy: -1.364
local terms energy: -164.044230
where:
bonds (distance) C4'-P energy: -45.167
bonds (distance) P-C4' energy: -44.251
flat angles C4'-P-C4' energy: -42.462
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -11.111
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -321.721072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.721072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.471072 (E_RNA)
where:
Base-Base interactions energy: -178.618
where: short stacking energy: -97.959
Base-Backbone interact. energy: -2.335
local terms energy: -162.518360
where:
bonds (distance) C4'-P energy: -47.236
bonds (distance) P-C4' energy: -41.751
flat angles C4'-P-C4' energy: -42.359
flat angles P-C4'-P energy: -27.557
tors. eta vs tors. theta energy: -3.614
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -941.701256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.701256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.451256 (E_RNA)
where:
Base-Base interactions energy: -678.598
where: short stacking energy: -287.147
Base-Backbone interact. energy: -0.522
local terms energy: -284.330750
where:
bonds (distance) C4'-P energy: -51.117
bonds (distance) P-C4' energy: -54.090
flat angles C4'-P-C4' energy: -51.972
flat angles P-C4'-P energy: -48.372
tors. eta vs tors. theta energy: -78.779
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -893.268074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.268074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.018074 (E_RNA)
where:
Base-Base interactions energy: -610.137
where: short stacking energy: -272.946
Base-Backbone interact. energy: -0.882
local terms energy: -303.999691
where:
bonds (distance) C4'-P energy: -56.967
bonds (distance) P-C4' energy: -53.053
flat angles C4'-P-C4' energy: -68.109
flat angles P-C4'-P energy: -45.836
tors. eta vs tors. theta energy: -80.035
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -828.317181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.317181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.067181 (E_RNA)
where:
Base-Base interactions energy: -556.375
where: short stacking energy: -254.871
Base-Backbone interact. energy: -0.671
local terms energy: -293.021167
where:
bonds (distance) C4'-P energy: -50.675
bonds (distance) P-C4' energy: -54.374
flat angles C4'-P-C4' energy: -60.034
flat angles P-C4'-P energy: -47.997
tors. eta vs tors. theta energy: -79.942
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -801.820557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.820557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.570557 (E_RNA)
where:
Base-Base interactions energy: -530.284
where: short stacking energy: -242.667
Base-Backbone interact. energy: -0.504
local terms energy: -292.783010
where:
bonds (distance) C4'-P energy: -59.349
bonds (distance) P-C4' energy: -55.833
flat angles C4'-P-C4' energy: -65.921
flat angles P-C4'-P energy: -35.914
tors. eta vs tors. theta energy: -75.765
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -761.373977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.373977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.123977 (E_RNA)
where:
Base-Base interactions energy: -551.872
where: short stacking energy: -224.893
Base-Backbone interact. energy: -0.735
local terms energy: -230.517305
where:
bonds (distance) C4'-P energy: -44.356
bonds (distance) P-C4' energy: -45.070
flat angles C4'-P-C4' energy: -51.563
flat angles P-C4'-P energy: -27.377
tors. eta vs tors. theta energy: -62.151
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -576.808935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.808935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.558935 (E_RNA)
where:
Base-Base interactions energy: -362.716
where: short stacking energy: -191.861
Base-Backbone interact. energy: -2.346
local terms energy: -233.497239
where:
bonds (distance) C4'-P energy: -54.942
bonds (distance) P-C4' energy: -46.419
flat angles C4'-P-C4' energy: -54.399
flat angles P-C4'-P energy: -35.965
tors. eta vs tors. theta energy: -41.772
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -471.416185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.416185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.166185 (E_RNA)
where:
Base-Base interactions energy: -294.815
where: short stacking energy: -152.186
Base-Backbone interact. energy: 0.488
local terms energy: -198.839675
where:
bonds (distance) C4'-P energy: -45.100
bonds (distance) P-C4' energy: -47.935
flat angles C4'-P-C4' energy: -56.885
flat angles P-C4'-P energy: -24.935
tors. eta vs tors. theta energy: -23.984
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -341.379881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.379881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.129881 (E_RNA)
where:
Base-Base interactions energy: -174.855
where: short stacking energy: -99.022
Base-Backbone interact. energy: 1.159
local terms energy: -189.434270
where:
bonds (distance) C4'-P energy: -48.268
bonds (distance) P-C4' energy: -54.915
flat angles C4'-P-C4' energy: -46.869
flat angles P-C4'-P energy: -27.127
tors. eta vs tors. theta energy: -12.256
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -255.617702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.617702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.367702 (E_RNA)
where:
Base-Base interactions energy: -95.398
where: short stacking energy: -77.510
Base-Backbone interact. energy: -1.402
local terms energy: -180.567946
where:
bonds (distance) C4'-P energy: -58.427
bonds (distance) P-C4' energy: -53.175
flat angles C4'-P-C4' energy: -42.573
flat angles P-C4'-P energy: -29.988
tors. eta vs tors. theta energy: 3.595
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -301.317829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.317829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.067829 (E_RNA)
where:
Base-Base interactions energy: -183.277
where: short stacking energy: -102.899
Base-Backbone interact. energy: 2.689
local terms energy: -142.479705
where:
bonds (distance) C4'-P energy: -40.270
bonds (distance) P-C4' energy: -39.721
flat angles C4'-P-C4' energy: -43.042
flat angles P-C4'-P energy: -23.676
tors. eta vs tors. theta energy: 4.229
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -942.700661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.700661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.450661 (E_RNA)
where:
Base-Base interactions energy: -664.206
where: short stacking energy: -281.502
Base-Backbone interact. energy: 0.680
local terms energy: -300.924685
where:
bonds (distance) C4'-P energy: -54.419
bonds (distance) P-C4' energy: -57.943
flat angles C4'-P-C4' energy: -60.809
flat angles P-C4'-P energy: -47.505
tors. eta vs tors. theta energy: -80.248
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -893.161197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.161197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.911197 (E_RNA)
where:
Base-Base interactions energy: -607.930
where: short stacking energy: -283.942
Base-Backbone interact. energy: -0.804
local terms energy: -306.176468
where:
bonds (distance) C4'-P energy: -51.818
bonds (distance) P-C4' energy: -59.102
flat angles C4'-P-C4' energy: -61.370
flat angles P-C4'-P energy: -44.212
tors. eta vs tors. theta energy: -89.674
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -805.524029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.524029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.274029 (E_RNA)
where:
Base-Base interactions energy: -566.825
where: short stacking energy: -229.418
Base-Backbone interact. energy: -0.669
local terms energy: -259.780156
where:
bonds (distance) C4'-P energy: -47.806
bonds (distance) P-C4' energy: -55.650
flat angles C4'-P-C4' energy: -56.215
flat angles P-C4'-P energy: -34.725
tors. eta vs tors. theta energy: -65.384
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -747.792544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.792544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.542544 (E_RNA)
where:
Base-Base interactions energy: -522.877
where: short stacking energy: -231.404
Base-Backbone interact. energy: -1.803
local terms energy: -244.862192
where:
bonds (distance) C4'-P energy: -49.360
bonds (distance) P-C4' energy: -47.977
flat angles C4'-P-C4' energy: -52.588
flat angles P-C4'-P energy: -36.596
tors. eta vs tors. theta energy: -58.341
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -737.997230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.997230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.747230 (E_RNA)
where:
Base-Base interactions energy: -515.990
where: short stacking energy: -212.748
Base-Backbone interact. energy: 0.680
local terms energy: -244.437221
where:
bonds (distance) C4'-P energy: -51.155
bonds (distance) P-C4' energy: -52.088
flat angles C4'-P-C4' energy: -48.059
flat angles P-C4'-P energy: -35.216
tors. eta vs tors. theta energy: -57.919
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -592.954882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.954882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.704882 (E_RNA)
where:
Base-Base interactions energy: -375.398
where: short stacking energy: -197.598
Base-Backbone interact. energy: 0.019
local terms energy: -239.326181
where:
bonds (distance) C4'-P energy: -49.899
bonds (distance) P-C4' energy: -58.845
flat angles C4'-P-C4' energy: -52.524
flat angles P-C4'-P energy: -34.263
tors. eta vs tors. theta energy: -43.795
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -482.968712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.968712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.718712 (E_RNA)
where:
Base-Base interactions energy: -292.964
where: short stacking energy: -131.295
Base-Backbone interact. energy: 0.872
local terms energy: -212.626898
where:
bonds (distance) C4'-P energy: -61.717
bonds (distance) P-C4' energy: -56.286
flat angles C4'-P-C4' energy: -49.706
flat angles P-C4'-P energy: -30.852
tors. eta vs tors. theta energy: -14.065
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -349.633231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.633231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.383231 (E_RNA)
where:
Base-Base interactions energy: -185.054
where: short stacking energy: -102.915
Base-Backbone interact. energy: -0.297
local terms energy: -186.032059
where:
bonds (distance) C4'-P energy: -43.691
bonds (distance) P-C4' energy: -61.008
flat angles C4'-P-C4' energy: -45.140
flat angles P-C4'-P energy: -29.869
tors. eta vs tors. theta energy: -6.323
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -331.181695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.181695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.931695 (E_RNA)
where:
Base-Base interactions energy: -160.620
where: short stacking energy: -90.185
Base-Backbone interact. energy: -0.184
local terms energy: -192.126981
where:
bonds (distance) C4'-P energy: -53.604
bonds (distance) P-C4' energy: -44.719
flat angles C4'-P-C4' energy: -52.112
flat angles P-C4'-P energy: -34.140
tors. eta vs tors. theta energy: -7.552
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -213.556621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.556621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.306621 (E_RNA)
where:
Base-Base interactions energy: -90.058
where: short stacking energy: -70.084
Base-Backbone interact. energy: -0.746
local terms energy: -144.502981
where:
bonds (distance) C4'-P energy: -38.901
bonds (distance) P-C4' energy: -55.869
flat angles C4'-P-C4' energy: -29.380
flat angles P-C4'-P energy: -25.620
tors. eta vs tors. theta energy: 5.267
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -957.760234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.760234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.510234 (E_RNA)
where:
Base-Base interactions energy: -679.196
where: short stacking energy: -285.863
Base-Backbone interact. energy: -0.472
local terms energy: -299.842362
where:
bonds (distance) C4'-P energy: -60.299
bonds (distance) P-C4' energy: -55.821
flat angles C4'-P-C4' energy: -67.221
flat angles P-C4'-P energy: -34.006
tors. eta vs tors. theta energy: -82.495
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -892.076335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.076335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.826335 (E_RNA)
where:
Base-Base interactions energy: -642.176
where: short stacking energy: -290.237
Base-Backbone interact. energy: -0.403
local terms energy: -271.247899
where:
bonds (distance) C4'-P energy: -42.250
bonds (distance) P-C4' energy: -50.357
flat angles C4'-P-C4' energy: -58.797
flat angles P-C4'-P energy: -37.296
tors. eta vs tors. theta energy: -82.548
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -835.986814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.986814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.736814 (E_RNA)
where:
Base-Base interactions energy: -578.843
where: short stacking energy: -257.491
Base-Backbone interact. energy: -0.417
local terms energy: -278.476802
where:
bonds (distance) C4'-P energy: -51.126
bonds (distance) P-C4' energy: -51.017
flat angles C4'-P-C4' energy: -58.645
flat angles P-C4'-P energy: -41.527
tors. eta vs tors. theta energy: -76.163
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -756.556284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.556284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.306284 (E_RNA)
where:
Base-Base interactions energy: -514.046
where: short stacking energy: -222.972
Base-Backbone interact. energy: 0.595
local terms energy: -264.855438
where:
bonds (distance) C4'-P energy: -59.143
bonds (distance) P-C4' energy: -50.633
flat angles C4'-P-C4' energy: -57.559
flat angles P-C4'-P energy: -41.508
tors. eta vs tors. theta energy: -56.012
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -711.184443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.184443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.934443 (E_RNA)
where:
Base-Base interactions energy: -495.898
where: short stacking energy: -217.069
Base-Backbone interact. energy: -1.684
local terms energy: -235.352492
where:
bonds (distance) C4'-P energy: -37.347
bonds (distance) P-C4' energy: -59.242
flat angles C4'-P-C4' energy: -54.191
flat angles P-C4'-P energy: -34.339
tors. eta vs tors. theta energy: -50.234
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -600.748899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.748899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.498899 (E_RNA)
where:
Base-Base interactions energy: -395.412
where: short stacking energy: -175.453
Base-Backbone interact. energy: -1.735
local terms energy: -225.351814
where:
bonds (distance) C4'-P energy: -43.789
bonds (distance) P-C4' energy: -56.878
flat angles C4'-P-C4' energy: -58.299
flat angles P-C4'-P energy: -33.020
tors. eta vs tors. theta energy: -33.366
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -476.947434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.947434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.697434 (E_RNA)
where:
Base-Base interactions energy: -297.764
where: short stacking energy: -150.972
Base-Backbone interact. energy: -1.248
local terms energy: -199.685179
where:
bonds (distance) C4'-P energy: -40.686
bonds (distance) P-C4' energy: -56.383
flat angles C4'-P-C4' energy: -53.774
flat angles P-C4'-P energy: -17.805
tors. eta vs tors. theta energy: -31.036
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -349.568436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.568436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.318436 (E_RNA)
where:
Base-Base interactions energy: -210.937
where: short stacking energy: -134.008
Base-Backbone interact. energy: -0.504
local terms energy: -159.877602
where:
bonds (distance) C4'-P energy: -34.176
bonds (distance) P-C4' energy: -44.854
flat angles C4'-P-C4' energy: -30.420
flat angles P-C4'-P energy: -29.545
tors. eta vs tors. theta energy: -20.882
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -363.268351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.268351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.018351 (E_RNA)
where:
Base-Base interactions energy: -205.313
where: short stacking energy: -129.284
Base-Backbone interact. energy: 0.686
local terms energy: -180.391722
where:
bonds (distance) C4'-P energy: -45.557
bonds (distance) P-C4' energy: -54.713
flat angles C4'-P-C4' energy: -48.515
flat angles P-C4'-P energy: -8.785
tors. eta vs tors. theta energy: -22.821
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -214.393810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.393810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.143810 (E_RNA)
where:
Base-Base interactions energy: -78.172
where: short stacking energy: -68.862
Base-Backbone interact. energy: 2.322
local terms energy: -160.293603
where:
bonds (distance) C4'-P energy: -51.778
bonds (distance) P-C4' energy: -50.269
flat angles C4'-P-C4' energy: -41.307
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: 9.557
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -944.785104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.785104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.535104 (E_RNA)
where:
Base-Base interactions energy: -661.231
where: short stacking energy: -277.032
Base-Backbone interact. energy: -1.343
local terms energy: -303.961289
where:
bonds (distance) C4'-P energy: -55.932
bonds (distance) P-C4' energy: -53.064
flat angles C4'-P-C4' energy: -68.162
flat angles P-C4'-P energy: -43.376
tors. eta vs tors. theta energy: -83.427
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -883.377772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.377772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.127772 (E_RNA)
where:
Base-Base interactions energy: -611.059
where: short stacking energy: -285.324
Base-Backbone interact. energy: -1.722
local terms energy: -292.346865
where:
bonds (distance) C4'-P energy: -47.014
bonds (distance) P-C4' energy: -61.082
flat angles C4'-P-C4' energy: -64.436
flat angles P-C4'-P energy: -39.448
tors. eta vs tors. theta energy: -80.367
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -843.090938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.090938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.840938 (E_RNA)
where:
Base-Base interactions energy: -580.566
where: short stacking energy: -257.750
Base-Backbone interact. energy: -0.170
local terms energy: -284.104719
where:
bonds (distance) C4'-P energy: -48.006
bonds (distance) P-C4' energy: -59.729
flat angles C4'-P-C4' energy: -55.180
flat angles P-C4'-P energy: -42.553
tors. eta vs tors. theta energy: -78.637
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -752.367992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.367992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.117992 (E_RNA)
where:
Base-Base interactions energy: -520.686
where: short stacking energy: -226.216
Base-Backbone interact. energy: -1.411
local terms energy: -252.020994
where:
bonds (distance) C4'-P energy: -45.957
bonds (distance) P-C4' energy: -54.053
flat angles C4'-P-C4' energy: -59.360
flat angles P-C4'-P energy: -34.384
tors. eta vs tors. theta energy: -58.267
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -712.453042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.453042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.203042 (E_RNA)
where:
Base-Base interactions energy: -481.026
where: short stacking energy: -232.612
Base-Backbone interact. energy: -4.038
local terms energy: -249.138720
where:
bonds (distance) C4'-P energy: -53.065
bonds (distance) P-C4' energy: -51.718
flat angles C4'-P-C4' energy: -52.621
flat angles P-C4'-P energy: -32.769
tors. eta vs tors. theta energy: -58.966
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -613.991747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.991747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.741747 (E_RNA)
where:
Base-Base interactions energy: -412.923
where: short stacking energy: -168.774
Base-Backbone interact. energy: 4.953
local terms energy: -227.771576
where:
bonds (distance) C4'-P energy: -45.484
bonds (distance) P-C4' energy: -59.546
flat angles C4'-P-C4' energy: -58.836
flat angles P-C4'-P energy: -30.417
tors. eta vs tors. theta energy: -33.488
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -475.933161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.933161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.683161 (E_RNA)
where:
Base-Base interactions energy: -293.819
where: short stacking energy: -147.122
Base-Backbone interact. energy: 4.536
local terms energy: -208.399977
where:
bonds (distance) C4'-P energy: -52.621
bonds (distance) P-C4' energy: -48.698
flat angles C4'-P-C4' energy: -44.296
flat angles P-C4'-P energy: -37.493
tors. eta vs tors. theta energy: -25.292
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -355.237198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.237198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.987198 (E_RNA)
where:
Base-Base interactions energy: -197.621
where: short stacking energy: -124.984
Base-Backbone interact. energy: 1.313
local terms energy: -180.678873
where:
bonds (distance) C4'-P energy: -41.844
bonds (distance) P-C4' energy: -60.313
flat angles C4'-P-C4' energy: -46.553
flat angles P-C4'-P energy: -8.155
tors. eta vs tors. theta energy: -23.814
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -372.864001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.864001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.614001 (E_RNA)
where:
Base-Base interactions energy: -222.927
where: short stacking energy: -126.109
Base-Backbone interact. energy: -0.497
local terms energy: -171.189187
where:
bonds (distance) C4'-P energy: -40.126
bonds (distance) P-C4' energy: -49.697
flat angles C4'-P-C4' energy: -43.679
flat angles P-C4'-P energy: -26.004
tors. eta vs tors. theta energy: -11.683
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -221.739468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.739468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.489468 (E_RNA)
where:
Base-Base interactions energy: -97.556
where: short stacking energy: -84.260
Base-Backbone interact. energy: -0.186
local terms energy: -145.747044
where:
bonds (distance) C4'-P energy: -45.871
bonds (distance) P-C4' energy: -47.734
flat angles C4'-P-C4' energy: -44.447
flat angles P-C4'-P energy: -8.077
tors. eta vs tors. theta energy: 0.382
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -953.531128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.531128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.281128 (E_RNA)
where:
Base-Base interactions energy: -674.352
where: short stacking energy: -286.991
Base-Backbone interact. energy: -0.753
local terms energy: -300.176296
where:
bonds (distance) C4'-P energy: -53.285
bonds (distance) P-C4' energy: -55.936
flat angles C4'-P-C4' energy: -64.843
flat angles P-C4'-P energy: -43.973
tors. eta vs tors. theta energy: -82.139
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -901.387410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.387410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.137410 (E_RNA)
where:
Base-Base interactions energy: -621.713
where: short stacking energy: -275.046
Base-Backbone interact. energy: -1.528
local terms energy: -299.895640
where:
bonds (distance) C4'-P energy: -53.226
bonds (distance) P-C4' energy: -57.562
flat angles C4'-P-C4' energy: -64.716
flat angles P-C4'-P energy: -42.858
tors. eta vs tors. theta energy: -81.533
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -840.029729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.029729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.779729 (E_RNA)
where:
Base-Base interactions energy: -571.861
where: short stacking energy: -255.794
Base-Backbone interact. energy: -2.215
local terms energy: -287.703664
where:
bonds (distance) C4'-P energy: -56.028
bonds (distance) P-C4' energy: -56.821
flat angles C4'-P-C4' energy: -59.229
flat angles P-C4'-P energy: -42.224
tors. eta vs tors. theta energy: -73.402
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -778.144229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.144229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.894229 (E_RNA)
where:
Base-Base interactions energy: -534.478
where: short stacking energy: -236.693
Base-Backbone interact. energy: -0.710
local terms energy: -264.706238
where:
bonds (distance) C4'-P energy: -51.989
bonds (distance) P-C4' energy: -56.963
flat angles C4'-P-C4' energy: -57.244
flat angles P-C4'-P energy: -38.867
tors. eta vs tors. theta energy: -59.643
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -718.340952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.340952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.090952 (E_RNA)
where:
Base-Base interactions energy: -509.730
where: short stacking energy: -217.021
Base-Backbone interact. energy: -0.091
local terms energy: -230.270543
where:
bonds (distance) C4'-P energy: -37.651
bonds (distance) P-C4' energy: -60.632
flat angles C4'-P-C4' energy: -52.825
flat angles P-C4'-P energy: -27.747
tors. eta vs tors. theta energy: -51.417
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -606.651812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.651812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.401812 (E_RNA)
where:
Base-Base interactions energy: -393.147
where: short stacking energy: -176.232
Base-Backbone interact. energy: -3.109
local terms energy: -232.146531
where:
bonds (distance) C4'-P energy: -48.947
bonds (distance) P-C4' energy: -56.448
flat angles C4'-P-C4' energy: -58.018
flat angles P-C4'-P energy: -27.235
tors. eta vs tors. theta energy: -41.499
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -487.507082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.507082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.257082 (E_RNA)
where:
Base-Base interactions energy: -306.692
where: short stacking energy: -141.618
Base-Backbone interact. energy: 0.033
local terms energy: -202.598712
where:
bonds (distance) C4'-P energy: -50.686
bonds (distance) P-C4' energy: -48.653
flat angles C4'-P-C4' energy: -44.127
flat angles P-C4'-P energy: -32.996
tors. eta vs tors. theta energy: -26.137
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -378.095696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.095696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.845696 (E_RNA)
where:
Base-Base interactions energy: -242.857
where: short stacking energy: -133.867
Base-Backbone interact. energy: 4.945
local terms energy: -161.933215
where:
bonds (distance) C4'-P energy: -37.474
bonds (distance) P-C4' energy: -37.253
flat angles C4'-P-C4' energy: -49.714
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -14.959
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -351.996992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.996992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.746992 (E_RNA)
where:
Base-Base interactions energy: -197.343
where: short stacking energy: -120.250
Base-Backbone interact. energy: -1.642
local terms energy: -174.761539
where:
bonds (distance) C4'-P energy: -46.558
bonds (distance) P-C4' energy: -60.900
flat angles C4'-P-C4' energy: -42.798
flat angles P-C4'-P energy: -19.975
tors. eta vs tors. theta energy: -4.530
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -217.754123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.754123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.504123 (E_RNA)
where:
Base-Base interactions energy: -88.106
where: short stacking energy: -80.748
Base-Backbone interact. energy: -0.606
local terms energy: -150.792936
where:
bonds (distance) C4'-P energy: -37.551
bonds (distance) P-C4' energy: -43.423
flat angles C4'-P-C4' energy: -36.371
flat angles P-C4'-P energy: -28.685
tors. eta vs tors. theta energy: -4.763
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -941.643621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.643621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.393621 (E_RNA)
where:
Base-Base interactions energy: -658.895
where: short stacking energy: -276.495
Base-Backbone interact. energy: -0.946
local terms energy: -303.552988
where:
bonds (distance) C4'-P energy: -52.340
bonds (distance) P-C4' energy: -57.844
flat angles C4'-P-C4' energy: -67.970
flat angles P-C4'-P energy: -45.025
tors. eta vs tors. theta energy: -80.374
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -885.813406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.813406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.563406 (E_RNA)
where:
Base-Base interactions energy: -612.789
where: short stacking energy: -263.248
Base-Backbone interact. energy: 1.254
local terms energy: -296.028674
where:
bonds (distance) C4'-P energy: -54.789
bonds (distance) P-C4' energy: -59.201
flat angles C4'-P-C4' energy: -63.812
flat angles P-C4'-P energy: -39.973
tors. eta vs tors. theta energy: -78.254
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -851.218387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.218387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.968387 (E_RNA)
where:
Base-Base interactions energy: -597.330
where: short stacking energy: -258.902
Base-Backbone interact. energy: 0.826
local terms energy: -276.464611
where:
bonds (distance) C4'-P energy: -58.527
bonds (distance) P-C4' energy: -46.267
flat angles C4'-P-C4' energy: -55.617
flat angles P-C4'-P energy: -36.400
tors. eta vs tors. theta energy: -79.654
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -780.646740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.646740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.396740 (E_RNA)
where:
Base-Base interactions energy: -549.435
where: short stacking energy: -240.055
Base-Backbone interact. energy: 0.934
local terms energy: -253.895918
where:
bonds (distance) C4'-P energy: -50.618
bonds (distance) P-C4' energy: -39.470
flat angles C4'-P-C4' energy: -59.467
flat angles P-C4'-P energy: -34.070
tors. eta vs tors. theta energy: -70.272
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -698.131246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.131246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.881246 (E_RNA)
where:
Base-Base interactions energy: -486.296
where: short stacking energy: -204.662
Base-Backbone interact. energy: -0.213
local terms energy: -233.372470
where:
bonds (distance) C4'-P energy: -46.475
bonds (distance) P-C4' energy: -53.781
flat angles C4'-P-C4' energy: -50.537
flat angles P-C4'-P energy: -33.800
tors. eta vs tors. theta energy: -48.779
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -602.188265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.188265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.938265 (E_RNA)
where:
Base-Base interactions energy: -398.940
where: short stacking energy: -222.492
Base-Backbone interact. energy: -0.847
local terms energy: -224.150380
where:
bonds (distance) C4'-P energy: -36.034
bonds (distance) P-C4' energy: -57.786
flat angles C4'-P-C4' energy: -56.274
flat angles P-C4'-P energy: -32.472
tors. eta vs tors. theta energy: -41.585
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -495.512085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.512085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.262085 (E_RNA)
where:
Base-Base interactions energy: -312.386
where: short stacking energy: -144.077
Base-Backbone interact. energy: -0.049
local terms energy: -204.826950
where:
bonds (distance) C4'-P energy: -39.748
bonds (distance) P-C4' energy: -58.020
flat angles C4'-P-C4' energy: -51.292
flat angles P-C4'-P energy: -36.868
tors. eta vs tors. theta energy: -18.900
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -397.323571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.323571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.073571 (E_RNA)
where:
Base-Base interactions energy: -242.650
where: short stacking energy: -129.461
Base-Backbone interact. energy: 0.624
local terms energy: -177.047642
where:
bonds (distance) C4'-P energy: -40.198
bonds (distance) P-C4' energy: -44.327
flat angles C4'-P-C4' energy: -38.975
flat angles P-C4'-P energy: -34.304
tors. eta vs tors. theta energy: -19.243
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -316.760100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.760100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.510100 (E_RNA)
where:
Base-Base interactions energy: -176.995
where: short stacking energy: -97.420
Base-Backbone interact. energy: -0.862
local terms energy: -160.653791
where:
bonds (distance) C4'-P energy: -53.235
bonds (distance) P-C4' energy: -49.242
flat angles C4'-P-C4' energy: -40.114
flat angles P-C4'-P energy: -10.242
tors. eta vs tors. theta energy: -7.820
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -212.461451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.461451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.211451 (E_RNA)
where:
Base-Base interactions energy: -62.130
where: short stacking energy: -59.689
Base-Backbone interact. energy: 2.570
local terms energy: -174.652253
where:
bonds (distance) C4'-P energy: -44.385
bonds (distance) P-C4' energy: -51.470
flat angles C4'-P-C4' energy: -47.298
flat angles P-C4'-P energy: -37.922
tors. eta vs tors. theta energy: 6.424
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -942.661550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.661550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.411550 (E_RNA)
where:
Base-Base interactions energy: -654.189
where: short stacking energy: -273.455
Base-Backbone interact. energy: -0.344
local terms energy: -309.878731
where:
bonds (distance) C4'-P energy: -54.862
bonds (distance) P-C4' energy: -60.680
flat angles C4'-P-C4' energy: -65.545
flat angles P-C4'-P energy: -48.422
tors. eta vs tors. theta energy: -80.369
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -877.657343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.657343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.407343 (E_RNA)
where:
Base-Base interactions energy: -616.112
where: short stacking energy: -268.424
Base-Backbone interact. energy: 1.128
local terms energy: -284.423186
where:
bonds (distance) C4'-P energy: -53.299
bonds (distance) P-C4' energy: -52.956
flat angles C4'-P-C4' energy: -65.179
flat angles P-C4'-P energy: -35.733
tors. eta vs tors. theta energy: -77.256
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -834.595864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.595864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.345864 (E_RNA)
where:
Base-Base interactions energy: -586.008
where: short stacking energy: -254.066
Base-Backbone interact. energy: 0.060
local terms energy: -270.397723
where:
bonds (distance) C4'-P energy: -56.429
bonds (distance) P-C4' energy: -50.500
flat angles C4'-P-C4' energy: -52.361
flat angles P-C4'-P energy: -37.983
tors. eta vs tors. theta energy: -73.125
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -799.878034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.878034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.628034 (E_RNA)
where:
Base-Base interactions energy: -556.765
where: short stacking energy: -235.848
Base-Backbone interact. energy: -0.035
local terms energy: -264.828659
where:
bonds (distance) C4'-P energy: -54.900
bonds (distance) P-C4' energy: -61.066
flat angles C4'-P-C4' energy: -61.476
flat angles P-C4'-P energy: -33.624
tors. eta vs tors. theta energy: -53.762
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -712.000921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.000921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.750921 (E_RNA)
where:
Base-Base interactions energy: -487.895
where: short stacking energy: -218.452
Base-Backbone interact. energy: -1.266
local terms energy: -244.590264
where:
bonds (distance) C4'-P energy: -51.128
bonds (distance) P-C4' energy: -56.087
flat angles C4'-P-C4' energy: -57.701
flat angles P-C4'-P energy: -26.792
tors. eta vs tors. theta energy: -52.882
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -609.703225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.703225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.453225 (E_RNA)
where:
Base-Base interactions energy: -402.408
where: short stacking energy: -201.115
Base-Backbone interact. energy: 0.042
local terms energy: -229.086963
where:
bonds (distance) C4'-P energy: -35.106
bonds (distance) P-C4' energy: -46.424
flat angles C4'-P-C4' energy: -59.197
flat angles P-C4'-P energy: -42.197
tors. eta vs tors. theta energy: -46.162
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -521.579096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.579096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.329096 (E_RNA)
where:
Base-Base interactions energy: -356.024
where: short stacking energy: -164.065
Base-Backbone interact. energy: -0.578
local terms energy: -186.727789
where:
bonds (distance) C4'-P energy: -46.033
bonds (distance) P-C4' energy: -47.338
flat angles C4'-P-C4' energy: -43.691
flat angles P-C4'-P energy: -26.540
tors. eta vs tors. theta energy: -23.126
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -407.903833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.903833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.653833 (E_RNA)
where:
Base-Base interactions energy: -239.272
where: short stacking energy: -143.371
Base-Backbone interact. energy: -0.071
local terms energy: -190.310426
where:
bonds (distance) C4'-P energy: -48.150
bonds (distance) P-C4' energy: -38.440
flat angles C4'-P-C4' energy: -46.683
flat angles P-C4'-P energy: -31.522
tors. eta vs tors. theta energy: -25.517
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -310.815615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.815615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.565615 (E_RNA)
where:
Base-Base interactions energy: -167.317
where: short stacking energy: -114.918
Base-Backbone interact. energy: -0.679
local terms energy: -164.569994
where:
bonds (distance) C4'-P energy: -33.390
bonds (distance) P-C4' energy: -45.806
flat angles C4'-P-C4' energy: -39.582
flat angles P-C4'-P energy: -31.623
tors. eta vs tors. theta energy: -14.168
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -233.596858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.596858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.346858 (E_RNA)
where:
Base-Base interactions energy: -87.767
where: short stacking energy: -82.241
Base-Backbone interact. energy: -0.850
local terms energy: -166.729642
where:
bonds (distance) C4'-P energy: -51.854
bonds (distance) P-C4' energy: -53.376
flat angles C4'-P-C4' energy: -44.400
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: 7.132
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -948.466730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.466730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.216730 (E_RNA)
where:
Base-Base interactions energy: -668.479
where: short stacking energy: -270.981
Base-Backbone interact. energy: -0.903
local terms energy: -300.834801
where:
bonds (distance) C4'-P energy: -60.184
bonds (distance) P-C4' energy: -56.726
flat angles C4'-P-C4' energy: -64.386
flat angles P-C4'-P energy: -45.600
tors. eta vs tors. theta energy: -73.940
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -878.086784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.086784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.836784 (E_RNA)
where:
Base-Base interactions energy: -599.208
where: short stacking energy: -269.720
Base-Backbone interact. energy: -0.885
local terms energy: -299.743385
where:
bonds (distance) C4'-P energy: -61.002
bonds (distance) P-C4' energy: -55.572
flat angles C4'-P-C4' energy: -58.553
flat angles P-C4'-P energy: -45.193
tors. eta vs tors. theta energy: -79.422
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -842.128014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.128014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.878014 (E_RNA)
where:
Base-Base interactions energy: -588.711
where: short stacking energy: -266.564
Base-Backbone interact. energy: 2.722
local terms energy: -277.889642
where:
bonds (distance) C4'-P energy: -48.023
bonds (distance) P-C4' energy: -49.823
flat angles C4'-P-C4' energy: -59.706
flat angles P-C4'-P energy: -43.819
tors. eta vs tors. theta energy: -76.519
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -745.217658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.217658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.967658 (E_RNA)
where:
Base-Base interactions energy: -517.351
where: short stacking energy: -220.771
Base-Backbone interact. energy: -1.043
local terms energy: -248.573307
where:
bonds (distance) C4'-P energy: -44.488
bonds (distance) P-C4' energy: -57.446
flat angles C4'-P-C4' energy: -52.202
flat angles P-C4'-P energy: -29.483
tors. eta vs tors. theta energy: -64.955
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -694.419585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.419585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.169585 (E_RNA)
where:
Base-Base interactions energy: -468.994
where: short stacking energy: -222.461
Base-Backbone interact. energy: 0.325
local terms energy: -247.501094
where:
bonds (distance) C4'-P energy: -50.325
bonds (distance) P-C4' energy: -48.569
flat angles C4'-P-C4' energy: -54.978
flat angles P-C4'-P energy: -37.323
tors. eta vs tors. theta energy: -56.306
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -612.930503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.930503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.680503 (E_RNA)
where:
Base-Base interactions energy: -381.454
where: short stacking energy: -217.131
Base-Backbone interact. energy: 1.429
local terms energy: -254.655779
where:
bonds (distance) C4'-P energy: -53.627
bonds (distance) P-C4' energy: -55.003
flat angles C4'-P-C4' energy: -53.139
flat angles P-C4'-P energy: -31.422
tors. eta vs tors. theta energy: -61.465
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -549.465738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.465738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.215738 (E_RNA)
where:
Base-Base interactions energy: -358.130
where: short stacking energy: -172.468
Base-Backbone interact. energy: 5.588
local terms energy: -218.674146
where:
bonds (distance) C4'-P energy: -50.560
bonds (distance) P-C4' energy: -50.756
flat angles C4'-P-C4' energy: -50.630
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -46.181
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -474.201814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.201814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.951814 (E_RNA)
where:
Base-Base interactions energy: -275.526
where: short stacking energy: -154.624
Base-Backbone interact. energy: 1.116
local terms energy: -221.541910
where:
bonds (distance) C4'-P energy: -53.098
bonds (distance) P-C4' energy: -45.665
flat angles C4'-P-C4' energy: -58.553
flat angles P-C4'-P energy: -37.497
tors. eta vs tors. theta energy: -26.730
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -235.765607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.765607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.515607 (E_RNA)
where:
Base-Base interactions energy: -98.445
where: short stacking energy: -74.684
Base-Backbone interact. energy: 0.617
local terms energy: -159.686744
where:
bonds (distance) C4'-P energy: -49.955
bonds (distance) P-C4' energy: -47.186
flat angles C4'-P-C4' energy: -39.772
flat angles P-C4'-P energy: -21.527
tors. eta vs tors. theta energy: -1.245
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -240.420493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.420493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.170493 (E_RNA)
where:
Base-Base interactions energy: -97.492
where: short stacking energy: -79.200
Base-Backbone interact. energy: 0.985
local terms energy: -165.664460
where:
bonds (distance) C4'-P energy: -47.908
bonds (distance) P-C4' energy: -55.081
flat angles C4'-P-C4' energy: -32.570
flat angles P-C4'-P energy: -32.021
tors. eta vs tors. theta energy: 1.916
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -954.510115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.510115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.260115 (E_RNA)
where:
Base-Base interactions energy: -677.046
where: short stacking energy: -279.974
Base-Backbone interact. energy: -1.839
local terms energy: -297.375543
where:
bonds (distance) C4'-P energy: -53.603
bonds (distance) P-C4' energy: -55.163
flat angles C4'-P-C4' energy: -68.856
flat angles P-C4'-P energy: -36.862
tors. eta vs tors. theta energy: -82.891
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (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: -899.080909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.080909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.830909 (E_RNA)
where:
Base-Base interactions energy: -631.883
where: short stacking energy: -283.709
Base-Backbone interact. energy: -0.749
local terms energy: -288.198262
where:
bonds (distance) C4'-P energy: -55.476
bonds (distance) P-C4' energy: -55.996
flat angles C4'-P-C4' energy: -57.716
flat angles P-C4'-P energy: -37.660
tors. eta vs tors. theta energy: -81.350
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -856.721660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.721660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.471660 (E_RNA)
where:
Base-Base interactions energy: -590.813
where: short stacking energy: -255.145
Base-Backbone interact. energy: -1.639
local terms energy: -286.019930
where:
bonds (distance) C4'-P energy: -54.389
bonds (distance) P-C4' energy: -57.310
flat angles C4'-P-C4' energy: -57.925
flat angles P-C4'-P energy: -38.782
tors. eta vs tors. theta energy: -77.614
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -753.375982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.375982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.125982 (E_RNA)
where:
Base-Base interactions energy: -516.486
where: short stacking energy: -217.050
Base-Backbone interact. energy: -1.817
local terms energy: -256.822999
where:
bonds (distance) C4'-P energy: -55.668
bonds (distance) P-C4' energy: -57.524
flat angles C4'-P-C4' energy: -60.790
flat angles P-C4'-P energy: -34.001
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -709.702349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.702349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.452349 (E_RNA)
where:
Base-Base interactions energy: -466.665
where: short stacking energy: -206.684
Base-Backbone interact. energy: 1.172
local terms energy: -265.958900
where:
bonds (distance) C4'-P energy: -51.837
bonds (distance) P-C4' energy: -58.106
flat angles C4'-P-C4' energy: -67.078
flat angles P-C4'-P energy: -39.533
tors. eta vs tors. theta energy: -49.404
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -611.806343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.806343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.556343 (E_RNA)
where:
Base-Base interactions energy: -396.064
where: short stacking energy: -197.039
Base-Backbone interact. energy: -1.165
local terms energy: -236.326685
where:
bonds (distance) C4'-P energy: -51.184
bonds (distance) P-C4' energy: -41.478
flat angles C4'-P-C4' energy: -59.536
flat angles P-C4'-P energy: -36.297
tors. eta vs tors. theta energy: -47.832
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -503.915506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.915506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.665506 (E_RNA)
where:
Base-Base interactions energy: -343.131
where: short stacking energy: -154.717
Base-Backbone interact. energy: 5.750
local terms energy: -188.283744
where:
bonds (distance) C4'-P energy: -37.216
bonds (distance) P-C4' energy: -45.064
flat angles C4'-P-C4' energy: -49.821
flat angles P-C4'-P energy: -31.443
tors. eta vs tors. theta energy: -24.740
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -441.762307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.762307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.512307 (E_RNA)
where:
Base-Base interactions energy: -262.312
where: short stacking energy: -146.881
Base-Backbone interact. energy: 1.025
local terms energy: -202.225469
where:
bonds (distance) C4'-P energy: -47.389
bonds (distance) P-C4' energy: -61.661
flat angles C4'-P-C4' energy: -45.869
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -23.559
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -224.907476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.907476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.657476 (E_RNA)
where:
Base-Base interactions energy: -82.324
where: short stacking energy: -79.534
Base-Backbone interact. energy: 1.598
local terms energy: -165.930593
where:
bonds (distance) C4'-P energy: -39.362
bonds (distance) P-C4' energy: -44.312
flat angles C4'-P-C4' energy: -45.159
flat angles P-C4'-P energy: -33.618
tors. eta vs tors. theta energy: -3.481
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -230.030021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.030021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.780021 (E_RNA)
where:
Base-Base interactions energy: -98.819
where: short stacking energy: -82.129
Base-Backbone interact. energy: -0.742
local terms energy: -152.219078
where:
bonds (distance) C4'-P energy: -30.384
bonds (distance) P-C4' energy: -46.495
flat angles C4'-P-C4' energy: -42.138
flat angles P-C4'-P energy: -30.394
tors. eta vs tors. theta energy: -2.808
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 21.750 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 5 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 12241287
moves confirmed later: 14089758
all moves confirmed: 26331045
percent of confirmed moves: 16.456903
current total energy: -913.952621
recalc. total energy: -913.952621
replica 4 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 11978582
moves confirmed later: 13734904
all moves confirmed: 25713486
percent of confirmed moves: 16.070929
current total energy: -834.726391
recalc. total energy: -834.726391
replica 3 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 9494152
moves confirmed later: 10435745
all moves confirmed: 19929897
percent of confirmed moves: 12.456186
current total energy: -785.779990
recalc. total energy: -785.779990
replica 2 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 10246487
moves confirmed later: 11453480
all moves confirmed: 21699967
percent of confirmed moves: 13.562479
current total energy: -711.647523
recalc. total energy: -711.647523
replica 6 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 10456608
moves confirmed later: 11726784
all moves confirmed: 22183392
percent of confirmed moves: 13.864620
current total energy: -647.549069
recalc. total energy: -647.549069
replica 9 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 15285644
moves confirmed later: 18152456
all moves confirmed: 33438100
percent of confirmed moves: 20.898812
current total energy: -573.406711
recalc. total energy: -573.406711
replica 7 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 18474575
moves confirmed later: 22303078
all moves confirmed: 40777653
percent of confirmed moves: 25.486033
current total energy: -370.493212
recalc. total energy: -370.493212
replica 1 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 17996537
moves confirmed later: 21560656
all moves confirmed: 39557193
percent of confirmed moves: 24.723246
current total energy: -344.107719
recalc. total energy: -344.107719
replica 8 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 14501186
moves confirmed later: 17013997
all moves confirmed: 31515183
percent of confirmed moves: 19.696989
current total energy: -140.383810
recalc. total energy: -140.383810
replica 10 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 20952719
moves confirmed later: 25493633
all moves confirmed: 46446352
percent of confirmed moves: 29.028970
current total energy: -70.339721
recalc. total energy: -70.339721
out arg RESULTS//1/6XRZ-c79080bf_01
Time of doing 1600000 iterations: 25507.889 seconds