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/Tetraloop_10_steps-396022df/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-396022df/inputs/seq.fa: 1
curr_seq: _CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU
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 31 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: 160
n_atoms_counter: 160
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _....((((..(.((((....)))))..))))_
nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 5, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/Tetraloop_10_steps-396022df/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-396022df/inputs/seq.fa: 1
curr_seq: _CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU
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 31 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: 160
n_atoms_counter: 160
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _....((((..(.((((....)))))..))))_
nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 5, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/Tetraloop_10_steps-396022df/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-396022df/inputs/seq.fa: 1
curr_seq: _CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU
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 31 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: 160
n_atoms_counter: 160
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _....((((..(.((((....)))))..))))_
nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 5, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/Tetraloop_10_steps-396022df/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-396022df/inputs/seq.fa: 1
curr_seq: _CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU
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 31 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: 160
n_atoms_counter: 160
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _....((((..(.((((....)))))..))))_
nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 5, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/Tetraloop_10_steps-396022df/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-396022df/inputs/seq.fa: 1
curr_seq: _CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU
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 31 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: 160
n_atoms_counter: 160
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _....((((..(.((((....)))))..))))_
nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 5, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/Tetraloop_10_steps-396022df/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-396022df/inputs/seq.fa: 1
curr_seq: _CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU
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 31 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: 160
n_atoms_counter: 160
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _....((((..(.((((....)))))..))))_
nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 5, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/Tetraloop_10_steps-396022df/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-396022df/inputs/seq.fa: 1
curr_seq: _CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU
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 31 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: 160
n_atoms_counter: 160
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _....((((..(.((((....)))))..))))_
nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 5, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/Tetraloop_10_steps-396022df/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-396022df/inputs/seq.fa: 1
curr_seq: _CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU
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 31 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: 160
n_atoms_counter: 160
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _....((((..(.((((....)))))..))))_
nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 5, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/Tetraloop_10_steps-396022df/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-396022df/inputs/seq.fa: 1
curr_seq: _CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU
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 31 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: 160
n_atoms_counter: 160
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _....((((..(.((((....)))))..))))_
nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 5, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/Tetraloop_10_steps-396022df/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-396022df/inputs/seq.fa: 1
curr_seq: _CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: CCCCAUGCGAGAGUAGGGAACUGCCAGGCAU
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 31 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: 160
n_atoms_counter: 160
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _....((((..(.((((....)))))..))))_
nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 5, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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: 149.185989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 149.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.113177 (E_RNA)
where:
Base-Base interactions energy: -0.007
where: short stacking energy: -0.007
Base-Backbone interact. energy: -0.000
local terms energy: -115.106165
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -7.561
Dist. restrs. and SS energy: 264.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 149.185989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 149.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.113177 (E_RNA)
where:
Base-Base interactions energy: -0.007
where: short stacking energy: -0.007
Base-Backbone interact. energy: -0.000
local terms energy: -115.106165
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -7.561
Dist. restrs. and SS energy: 264.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 149.185989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 149.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.113177 (E_RNA)
where:
Base-Base interactions energy: -0.007
where: short stacking energy: -0.007
Base-Backbone interact. energy: -0.000
local terms energy: -115.106165
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -7.561
Dist. restrs. and SS energy: 264.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 149.185989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 149.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.113177 (E_RNA)
where:
Base-Base interactions energy: -0.007
where: short stacking energy: -0.007
Base-Backbone interact. energy: -0.000
local terms energy: -115.106165
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -7.561
Dist. restrs. and SS energy: 264.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 149.185989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 149.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.113177 (E_RNA)
where:
Base-Base interactions energy: -0.007
where: short stacking energy: -0.007
Base-Backbone interact. energy: -0.000
local terms energy: -115.106165
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -7.561
Dist. restrs. and SS energy: 264.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 149.185989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 149.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.113177 (E_RNA)
where:
Base-Base interactions energy: -0.007
where: short stacking energy: -0.007
Base-Backbone interact. energy: -0.000
local terms energy: -115.106165
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -7.561
Dist. restrs. and SS energy: 264.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 149.185989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 149.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.113177 (E_RNA)
where:
Base-Base interactions energy: -0.007
where: short stacking energy: -0.007
Base-Backbone interact. energy: -0.000
local terms energy: -115.106165
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -7.561
Dist. restrs. and SS energy: 264.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 149.185989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 149.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.113177 (E_RNA)
where:
Base-Base interactions energy: -0.007
where: short stacking energy: -0.007
Base-Backbone interact. energy: -0.000
local terms energy: -115.106165
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -7.561
Dist. restrs. and SS energy: 264.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 149.185989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 149.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.113177 (E_RNA)
where:
Base-Base interactions energy: -0.007
where: short stacking energy: -0.007
Base-Backbone interact. energy: -0.000
local terms energy: -115.106165
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -7.561
Dist. restrs. and SS energy: 264.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 149.185989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 149.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.113177 (E_RNA)
where:
Base-Base interactions energy: -0.007
where: short stacking energy: -0.007
Base-Backbone interact. energy: -0.000
local terms energy: -115.106165
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -7.561
Dist. restrs. and SS energy: 264.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -262.495050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.495050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.136031 (E_RNA)
where:
Base-Base interactions energy: -172.874
where: short stacking energy: -75.848
Base-Backbone interact. energy: -0.404
local terms energy: -91.858118
where:
bonds (distance) C4'-P energy: -19.640
bonds (distance) P-C4' energy: -21.191
flat angles C4'-P-C4' energy: -17.463
flat angles P-C4'-P energy: -12.899
tors. eta vs tors. theta energy: -20.666
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -262.140794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.140794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.291460 (E_RNA)
where:
Base-Base interactions energy: -168.475
where: short stacking energy: -71.740
Base-Backbone interact. energy: -0.339
local terms energy: -96.477445
where:
bonds (distance) C4'-P energy: -22.970
bonds (distance) P-C4' energy: -23.321
flat angles C4'-P-C4' energy: -18.603
flat angles P-C4'-P energy: -13.370
tors. eta vs tors. theta energy: -18.213
Dist. restrs. and SS energy: 3.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -232.964184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.964184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.219088 (E_RNA)
where:
Base-Base interactions energy: -147.231
where: short stacking energy: -63.396
Base-Backbone interact. energy: 0.120
local terms energy: -89.108256
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -21.906
flat angles C4'-P-C4' energy: -19.009
flat angles P-C4'-P energy: -13.949
tors. eta vs tors. theta energy: -10.002
Dist. restrs. and SS energy: 3.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -222.024495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.024495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.502899 (E_RNA)
where:
Base-Base interactions energy: -140.547
where: short stacking energy: -70.470
Base-Backbone interact. energy: -0.350
local terms energy: -84.605832
where:
bonds (distance) C4'-P energy: -20.475
bonds (distance) P-C4' energy: -21.855
flat angles C4'-P-C4' energy: -20.273
flat angles P-C4'-P energy: -8.708
tors. eta vs tors. theta energy: -13.294
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -226.222420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.222420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.474960 (E_RNA)
where:
Base-Base interactions energy: -148.121
where: short stacking energy: -61.745
Base-Backbone interact. energy: 0.387
local terms energy: -81.741462
where:
bonds (distance) C4'-P energy: -17.205
bonds (distance) P-C4' energy: -17.125
flat angles C4'-P-C4' energy: -22.389
flat angles P-C4'-P energy: -9.747
tors. eta vs tors. theta energy: -15.276
Dist. restrs. and SS energy: 3.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -185.443983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.443983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.104751 (E_RNA)
where:
Base-Base interactions energy: -112.857
where: short stacking energy: -52.114
Base-Backbone interact. energy: -0.446
local terms energy: -79.802143
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -20.233
flat angles C4'-P-C4' energy: -24.700
flat angles P-C4'-P energy: -11.425
tors. eta vs tors. theta energy: -6.174
Dist. restrs. and SS energy: 7.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -219.205568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.205568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.045530 (E_RNA)
where:
Base-Base interactions energy: -142.729
where: short stacking energy: -54.749
Base-Backbone interact. energy: -0.957
local terms energy: -78.359077
where:
bonds (distance) C4'-P energy: -20.718
bonds (distance) P-C4' energy: -21.239
flat angles C4'-P-C4' energy: -11.052
flat angles P-C4'-P energy: -12.860
tors. eta vs tors. theta energy: -12.489
Dist. restrs. and SS energy: 2.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -202.977947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.977947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.055070 (E_RNA)
where:
Base-Base interactions energy: -130.621
where: short stacking energy: -70.927
Base-Backbone interact. energy: -0.264
local terms energy: -87.170149
where:
bonds (distance) C4'-P energy: -16.992
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -22.870
flat angles P-C4'-P energy: -10.091
tors. eta vs tors. theta energy: -17.236
Dist. restrs. and SS energy: 15.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -215.803119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.803119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.262141 (E_RNA)
where:
Base-Base interactions energy: -146.386
where: short stacking energy: -54.637
Base-Backbone interact. energy: -0.486
local terms energy: -70.389918
where:
bonds (distance) C4'-P energy: -9.919
bonds (distance) P-C4' energy: -16.032
flat angles C4'-P-C4' energy: -19.795
flat angles P-C4'-P energy: -11.896
tors. eta vs tors. theta energy: -12.748
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -202.006958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.006958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.963214 (E_RNA)
where:
Base-Base interactions energy: -138.105
where: short stacking energy: -49.402
Base-Backbone interact. energy: -0.714
local terms energy: -67.144919
where:
bonds (distance) C4'-P energy: -24.812
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -8.912
flat angles P-C4'-P energy: -6.319
tors. eta vs tors. theta energy: -8.874
Dist. restrs. and SS energy: 3.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -299.864440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.864440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.086437 (E_RNA)
where:
Base-Base interactions energy: -203.544
where: short stacking energy: -92.861
Base-Backbone interact. energy: -0.418
local terms energy: -98.124615
where:
bonds (distance) C4'-P energy: -21.641
bonds (distance) P-C4' energy: -22.826
flat angles C4'-P-C4' energy: -16.223
flat angles P-C4'-P energy: -13.056
tors. eta vs tors. theta energy: -24.378
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -287.083859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.083859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.797035 (E_RNA)
where:
Base-Base interactions energy: -194.457
where: short stacking energy: -82.737
Base-Backbone interact. energy: -0.656
local terms energy: -92.683681
where:
bonds (distance) C4'-P energy: -18.645
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -21.225
flat angles P-C4'-P energy: -15.539
tors. eta vs tors. theta energy: -21.047
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -241.498989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.498989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.248648 (E_RNA)
where:
Base-Base interactions energy: -154.369
where: short stacking energy: -73.810
Base-Backbone interact. energy: 0.065
local terms energy: -89.944316
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -20.601
flat angles C4'-P-C4' energy: -18.901
flat angles P-C4'-P energy: -16.951
tors. eta vs tors. theta energy: -15.167
Dist. restrs. and SS energy: 2.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -290.119887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.119887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.483111 (E_RNA)
where:
Base-Base interactions energy: -183.960
where: short stacking energy: -76.569
Base-Backbone interact. energy: -1.332
local terms energy: -106.191258
where:
bonds (distance) C4'-P energy: -18.954
bonds (distance) P-C4' energy: -19.254
flat angles C4'-P-C4' energy: -25.196
flat angles P-C4'-P energy: -15.722
tors. eta vs tors. theta energy: -27.064
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -263.855964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.855964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.527604 (E_RNA)
where:
Base-Base interactions energy: -182.034
where: short stacking energy: -69.193
Base-Backbone interact. energy: 3.836
local terms energy: -87.329319
where:
bonds (distance) C4'-P energy: -22.975
bonds (distance) P-C4' energy: -17.902
flat angles C4'-P-C4' energy: -17.377
flat angles P-C4'-P energy: -14.293
tors. eta vs tors. theta energy: -14.783
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -280.256209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.256209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.451953 (E_RNA)
where:
Base-Base interactions energy: -184.365
where: short stacking energy: -78.737
Base-Backbone interact. energy: -0.031
local terms energy: -96.055832
where:
bonds (distance) C4'-P energy: -18.082
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -22.698
flat angles P-C4'-P energy: -14.361
tors. eta vs tors. theta energy: -18.090
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -216.035938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.035938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.675257 (E_RNA)
where:
Base-Base interactions energy: -133.816
where: short stacking energy: -55.878
Base-Backbone interact. energy: -1.402
local terms energy: -85.456790
where:
bonds (distance) C4'-P energy: -13.071
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -11.376
tors. eta vs tors. theta energy: -15.571
Dist. restrs. and SS energy: 4.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -198.003155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.003155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.184549 (E_RNA)
where:
Base-Base interactions energy: -128.248
where: short stacking energy: -50.265
Base-Backbone interact. energy: -0.193
local terms energy: -75.743684
where:
bonds (distance) C4'-P energy: -11.548
bonds (distance) P-C4' energy: -22.310
flat angles C4'-P-C4' energy: -22.584
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -7.121
Dist. restrs. and SS energy: 6.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -255.303305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.303305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.342670 (E_RNA)
where:
Base-Base interactions energy: -164.645
where: short stacking energy: -59.043
Base-Backbone interact. energy: -0.171
local terms energy: -91.526823
where:
bonds (distance) C4'-P energy: -19.914
bonds (distance) P-C4' energy: -23.211
flat angles C4'-P-C4' energy: -21.094
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -12.396
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -233.452063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.452063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.772122 (E_RNA)
where:
Base-Base interactions energy: -160.261
where: short stacking energy: -73.395
Base-Backbone interact. energy: -0.548
local terms energy: -74.963013
where:
bonds (distance) C4'-P energy: -17.351
bonds (distance) P-C4' energy: -19.787
flat angles C4'-P-C4' energy: -7.146
flat angles P-C4'-P energy: -10.948
tors. eta vs tors. theta energy: -19.731
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -304.175958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.175958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.480782 (E_RNA)
where:
Base-Base interactions energy: -207.708
where: short stacking energy: -80.481
Base-Backbone interact. energy: 0.173
local terms energy: -96.944948
where:
bonds (distance) C4'-P energy: -22.998
bonds (distance) P-C4' energy: -17.151
flat angles C4'-P-C4' energy: -19.110
flat angles P-C4'-P energy: -13.547
tors. eta vs tors. theta energy: -24.139
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -293.510236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.510236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.550815 (E_RNA)
where:
Base-Base interactions energy: -185.877
where: short stacking energy: -75.498
Base-Backbone interact. energy: -2.994
local terms energy: -105.679843
where:
bonds (distance) C4'-P energy: -24.514
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -19.467
flat angles P-C4'-P energy: -14.815
tors. eta vs tors. theta energy: -22.533
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -329.533938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.533938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.533938 (E_RNA)
where:
Base-Base interactions energy: -224.349
where: short stacking energy: -86.623
Base-Backbone interact. energy: -0.075
local terms energy: -105.109183
where:
bonds (distance) C4'-P energy: -15.081
bonds (distance) P-C4' energy: -22.860
flat angles C4'-P-C4' energy: -21.339
flat angles P-C4'-P energy: -16.634
tors. eta vs tors. theta energy: -29.195
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -236.238025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.238025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.226882 (E_RNA)
where:
Base-Base interactions energy: -156.713
where: short stacking energy: -64.824
Base-Backbone interact. energy: -0.614
local terms energy: -80.899261
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -22.310
flat angles C4'-P-C4' energy: -16.960
flat angles P-C4'-P energy: -8.233
tors. eta vs tors. theta energy: -10.000
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -309.601959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.601959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.199388 (E_RNA)
where:
Base-Base interactions energy: -209.740
where: short stacking energy: -93.573
Base-Backbone interact. energy: -0.901
local terms energy: -99.558461
where:
bonds (distance) C4'-P energy: -24.262
bonds (distance) P-C4' energy: -22.966
flat angles C4'-P-C4' energy: -19.328
flat angles P-C4'-P energy: -8.451
tors. eta vs tors. theta energy: -24.551
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -271.837046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.837046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.729203 (E_RNA)
where:
Base-Base interactions energy: -188.756
where: short stacking energy: -78.414
Base-Backbone interact. energy: -0.396
local terms energy: -83.576575
where:
bonds (distance) C4'-P energy: -17.544
bonds (distance) P-C4' energy: -16.265
flat angles C4'-P-C4' energy: -19.344
flat angles P-C4'-P energy: -11.892
tors. eta vs tors. theta energy: -18.532
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -229.975916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.975916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.241622 (E_RNA)
where:
Base-Base interactions energy: -163.443
where: short stacking energy: -71.498
Base-Backbone interact. energy: 0.245
local terms energy: -70.042987
where:
bonds (distance) C4'-P energy: -20.704
bonds (distance) P-C4' energy: -15.170
flat angles C4'-P-C4' energy: -13.889
flat angles P-C4'-P energy: -9.067
tors. eta vs tors. theta energy: -11.212
Dist. restrs. and SS energy: 3.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -220.547696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.547696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.646351 (E_RNA)
where:
Base-Base interactions energy: -142.119
where: short stacking energy: -58.258
Base-Backbone interact. energy: -2.647
local terms energy: -76.880199
where:
bonds (distance) C4'-P energy: -17.804
bonds (distance) P-C4' energy: -22.475
flat angles C4'-P-C4' energy: -15.947
flat angles P-C4'-P energy: -7.722
tors. eta vs tors. theta energy: -12.932
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -256.198411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.198411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.929970 (E_RNA)
where:
Base-Base interactions energy: -169.752
where: short stacking energy: -67.168
Base-Backbone interact. energy: -0.693
local terms energy: -87.484989
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -21.870
flat angles C4'-P-C4' energy: -18.389
flat angles P-C4'-P energy: -11.831
tors. eta vs tors. theta energy: -20.926
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -231.683048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.683048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.224506 (E_RNA)
where:
Base-Base interactions energy: -157.134
where: short stacking energy: -55.328
Base-Backbone interact. energy: 0.869
local terms energy: -75.959141
where:
bonds (distance) C4'-P energy: -14.674
bonds (distance) P-C4' energy: -19.089
flat angles C4'-P-C4' energy: -18.659
flat angles P-C4'-P energy: -15.047
tors. eta vs tors. theta energy: -8.490
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -303.625118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.625118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.976607 (E_RNA)
where:
Base-Base interactions energy: -207.320
where: short stacking energy: -79.140
Base-Backbone interact. energy: 0.148
local terms energy: -96.804181
where:
bonds (distance) C4'-P energy: -22.018
bonds (distance) P-C4' energy: -15.290
flat angles C4'-P-C4' energy: -25.829
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -20.035
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -336.786511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.786511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.024120 (E_RNA)
where:
Base-Base interactions energy: -232.869
where: short stacking energy: -98.832
Base-Backbone interact. energy: -0.944
local terms energy: -103.211090
where:
bonds (distance) C4'-P energy: -20.190
bonds (distance) P-C4' energy: -14.011
flat angles C4'-P-C4' energy: -22.730
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -29.185
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -284.157469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.157469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.359867 (E_RNA)
where:
Base-Base interactions energy: -190.757
where: short stacking energy: -86.814
Base-Backbone interact. energy: -1.967
local terms energy: -91.635722
where:
bonds (distance) C4'-P energy: -20.015
bonds (distance) P-C4' energy: -21.500
flat angles C4'-P-C4' energy: -23.203
flat angles P-C4'-P energy: -10.695
tors. eta vs tors. theta energy: -16.223
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -318.927589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.927589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.339755 (E_RNA)
where:
Base-Base interactions energy: -208.423
where: short stacking energy: -90.119
Base-Backbone interact. energy: -0.219
local terms energy: -110.697442
where:
bonds (distance) C4'-P energy: -19.617
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -23.604
flat angles P-C4'-P energy: -14.201
tors. eta vs tors. theta energy: -31.112
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -239.912391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.912391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.804585 (E_RNA)
where:
Base-Base interactions energy: -164.898
where: short stacking energy: -62.472
Base-Backbone interact. energy: 0.298
local terms energy: -76.204552
where:
bonds (distance) C4'-P energy: -20.155
bonds (distance) P-C4' energy: -23.131
flat angles C4'-P-C4' energy: -15.807
flat angles P-C4'-P energy: -10.974
tors. eta vs tors. theta energy: -6.137
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -274.240774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.240774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.361630 (E_RNA)
where:
Base-Base interactions energy: -191.569
where: short stacking energy: -62.668
Base-Backbone interact. energy: 0.282
local terms energy: -83.074598
where:
bonds (distance) C4'-P energy: -19.321
bonds (distance) P-C4' energy: -18.950
flat angles C4'-P-C4' energy: -23.537
flat angles P-C4'-P energy: -11.866
tors. eta vs tors. theta energy: -9.400
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -253.550008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.550008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.565967 (E_RNA)
where:
Base-Base interactions energy: -176.879
where: short stacking energy: -70.842
Base-Backbone interact. energy: -0.536
local terms energy: -77.150550
where:
bonds (distance) C4'-P energy: -14.553
bonds (distance) P-C4' energy: -21.851
flat angles C4'-P-C4' energy: -13.192
flat angles P-C4'-P energy: -11.494
tors. eta vs tors. theta energy: -16.061
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -268.164508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.164508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.495312 (E_RNA)
where:
Base-Base interactions energy: -176.864
where: short stacking energy: -58.177
Base-Backbone interact. energy: -1.307
local terms energy: -90.324243
where:
bonds (distance) C4'-P energy: -19.641
bonds (distance) P-C4' energy: -18.415
flat angles C4'-P-C4' energy: -20.063
flat angles P-C4'-P energy: -14.885
tors. eta vs tors. theta energy: -17.321
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -263.965893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.965893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.352189 (E_RNA)
where:
Base-Base interactions energy: -187.550
where: short stacking energy: -70.912
Base-Backbone interact. energy: -0.788
local terms energy: -76.013301
where:
bonds (distance) C4'-P energy: -20.227
bonds (distance) P-C4' energy: -23.584
flat angles C4'-P-C4' energy: -17.878
flat angles P-C4'-P energy: -5.950
tors. eta vs tors. theta energy: -8.374
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -251.453966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.453966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.810039 (E_RNA)
where:
Base-Base interactions energy: -175.324
where: short stacking energy: -67.485
Base-Backbone interact. energy: -0.482
local terms energy: -76.003702
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -10.751
flat angles C4'-P-C4' energy: -18.490
flat angles P-C4'-P energy: -10.475
tors. eta vs tors. theta energy: -14.730
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -329.415655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.415655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.454887 (E_RNA)
where:
Base-Base interactions energy: -236.673
where: short stacking energy: -86.051
Base-Backbone interact. energy: -1.328
local terms energy: -91.453294
where:
bonds (distance) C4'-P energy: -17.396
bonds (distance) P-C4' energy: -19.282
flat angles C4'-P-C4' energy: -18.697
flat angles P-C4'-P energy: -15.261
tors. eta vs tors. theta energy: -20.817
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -313.558202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.558202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.459969 (E_RNA)
where:
Base-Base interactions energy: -217.018
where: short stacking energy: -90.987
Base-Backbone interact. energy: -0.849
local terms energy: -97.592938
where:
bonds (distance) C4'-P energy: -15.151
bonds (distance) P-C4' energy: -23.258
flat angles C4'-P-C4' energy: -24.781
flat angles P-C4'-P energy: -12.191
tors. eta vs tors. theta energy: -22.213
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -329.231089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.231089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.589531 (E_RNA)
where:
Base-Base interactions energy: -228.014
where: short stacking energy: -96.824
Base-Backbone interact. energy: -0.129
local terms energy: -101.446653
where:
bonds (distance) C4'-P energy: -24.763
bonds (distance) P-C4' energy: -21.820
flat angles C4'-P-C4' energy: -17.165
flat angles P-C4'-P energy: -9.956
tors. eta vs tors. theta energy: -27.741
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -294.601269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.601269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.850191 (E_RNA)
where:
Base-Base interactions energy: -198.468
where: short stacking energy: -83.434
Base-Backbone interact. energy: -0.153
local terms energy: -97.229350
where:
bonds (distance) C4'-P energy: -20.156
bonds (distance) P-C4' energy: -22.893
flat angles C4'-P-C4' energy: -15.168
flat angles P-C4'-P energy: -13.950
tors. eta vs tors. theta energy: -25.062
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -298.258085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.258085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.057769 (E_RNA)
where:
Base-Base interactions energy: -207.157
where: short stacking energy: -67.330
Base-Backbone interact. energy: -0.604
local terms energy: -91.296244
where:
bonds (distance) C4'-P energy: -22.791
bonds (distance) P-C4' energy: -21.114
flat angles C4'-P-C4' energy: -20.508
flat angles P-C4'-P energy: -11.835
tors. eta vs tors. theta energy: -15.049
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -265.438584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.438584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.273023 (E_RNA)
where:
Base-Base interactions energy: -170.613
where: short stacking energy: -74.295
Base-Backbone interact. energy: -1.335
local terms energy: -96.325279
where:
bonds (distance) C4'-P energy: -21.918
bonds (distance) P-C4' energy: -21.729
flat angles C4'-P-C4' energy: -19.708
flat angles P-C4'-P energy: -15.011
tors. eta vs tors. theta energy: -17.959
Dist. restrs. and SS energy: 2.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -260.415497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.415497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.649722 (E_RNA)
where:
Base-Base interactions energy: -176.682
where: short stacking energy: -69.416
Base-Backbone interact. energy: -0.107
local terms energy: -84.860811
where:
bonds (distance) C4'-P energy: -13.899
bonds (distance) P-C4' energy: -23.272
flat angles C4'-P-C4' energy: -22.461
flat angles P-C4'-P energy: -11.478
tors. eta vs tors. theta energy: -13.751
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -281.194950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.194950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.452650 (E_RNA)
where:
Base-Base interactions energy: -181.018
where: short stacking energy: -78.136
Base-Backbone interact. energy: -0.058
local terms energy: -100.377223
where:
bonds (distance) C4'-P energy: -20.169
bonds (distance) P-C4' energy: -24.391
flat angles C4'-P-C4' energy: -17.248
flat angles P-C4'-P energy: -17.432
tors. eta vs tors. theta energy: -21.137
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -260.483107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.483107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.617053 (E_RNA)
where:
Base-Base interactions energy: -181.842
where: short stacking energy: -59.289
Base-Backbone interact. energy: -0.677
local terms energy: -78.097505
where:
bonds (distance) C4'-P energy: -19.216
bonds (distance) P-C4' energy: -23.035
flat angles C4'-P-C4' energy: -15.710
flat angles P-C4'-P energy: -9.209
tors. eta vs tors. theta energy: -10.928
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -255.011947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.011947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.365010 (E_RNA)
where:
Base-Base interactions energy: -167.753
where: short stacking energy: -82.061
Base-Backbone interact. energy: 0.100
local terms energy: -88.712248
where:
bonds (distance) C4'-P energy: -19.516
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -18.013
flat angles P-C4'-P energy: -13.817
tors. eta vs tors. theta energy: -19.008
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -321.879702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.879702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.993904 (E_RNA)
where:
Base-Base interactions energy: -219.981
where: short stacking energy: -84.379
Base-Backbone interact. energy: -0.058
local terms energy: -101.955074
where:
bonds (distance) C4'-P energy: -19.352
bonds (distance) P-C4' energy: -24.948
flat angles C4'-P-C4' energy: -19.829
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -24.134
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -343.828016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.828016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.113123 (E_RNA)
where:
Base-Base interactions energy: -229.438
where: short stacking energy: -108.553
Base-Backbone interact. energy: -0.624
local terms energy: -114.051821
where:
bonds (distance) C4'-P energy: -20.351
bonds (distance) P-C4' energy: -22.436
flat angles C4'-P-C4' energy: -18.831
flat angles P-C4'-P energy: -20.248
tors. eta vs tors. theta energy: -32.186
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -294.414759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.414759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.095510 (E_RNA)
where:
Base-Base interactions energy: -201.265
where: short stacking energy: -78.625
Base-Backbone interact. energy: 0.255
local terms energy: -95.085431
where:
bonds (distance) C4'-P energy: -15.034
bonds (distance) P-C4' energy: -24.025
flat angles C4'-P-C4' energy: -20.440
flat angles P-C4'-P energy: -12.556
tors. eta vs tors. theta energy: -23.030
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -302.465058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.465058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.766932 (E_RNA)
where:
Base-Base interactions energy: -208.086
where: short stacking energy: -82.986
Base-Backbone interact. energy: -0.969
local terms energy: -93.712160
where:
bonds (distance) C4'-P energy: -22.113
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -16.610
flat angles P-C4'-P energy: -16.408
tors. eta vs tors. theta energy: -20.732
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -295.212709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.212709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.604590 (E_RNA)
where:
Base-Base interactions energy: -196.637
where: short stacking energy: -83.536
Base-Backbone interact. energy: -0.471
local terms energy: -98.496503
where:
bonds (distance) C4'-P energy: -21.053
bonds (distance) P-C4' energy: -17.243
flat angles C4'-P-C4' energy: -23.472
flat angles P-C4'-P energy: -10.875
tors. eta vs tors. theta energy: -25.853
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -284.035349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.035349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.552409 (E_RNA)
where:
Base-Base interactions energy: -192.967
where: short stacking energy: -73.559
Base-Backbone interact. energy: -1.027
local terms energy: -90.558139
where:
bonds (distance) C4'-P energy: -19.819
bonds (distance) P-C4' energy: -17.125
flat angles C4'-P-C4' energy: -20.903
flat angles P-C4'-P energy: -14.168
tors. eta vs tors. theta energy: -18.543
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -250.755079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.755079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.322036 (E_RNA)
where:
Base-Base interactions energy: -164.796
where: short stacking energy: -64.260
Base-Backbone interact. energy: -1.389
local terms energy: -85.137841
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -15.758
flat angles P-C4'-P energy: -15.935
tors. eta vs tors. theta energy: -17.407
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -297.293489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.293489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.424051 (E_RNA)
where:
Base-Base interactions energy: -201.202
where: short stacking energy: -85.060
Base-Backbone interact. energy: -0.718
local terms energy: -95.503897
where:
bonds (distance) C4'-P energy: -14.997
bonds (distance) P-C4' energy: -17.179
flat angles C4'-P-C4' energy: -23.564
flat angles P-C4'-P energy: -11.153
tors. eta vs tors. theta energy: -28.611
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -297.221787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.221787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.348442 (E_RNA)
where:
Base-Base interactions energy: -197.581
where: short stacking energy: -83.386
Base-Backbone interact. energy: -1.201
local terms energy: -98.567027
where:
bonds (distance) C4'-P energy: -18.090
bonds (distance) P-C4' energy: -20.920
flat angles C4'-P-C4' energy: -21.902
flat angles P-C4'-P energy: -12.420
tors. eta vs tors. theta energy: -25.235
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -260.915723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.915723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.257845 (E_RNA)
where:
Base-Base interactions energy: -182.812
where: short stacking energy: -64.030
Base-Backbone interact. energy: -0.104
local terms energy: -78.341986
where:
bonds (distance) C4'-P energy: -17.553
bonds (distance) P-C4' energy: -16.213
flat angles C4'-P-C4' energy: -16.013
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -12.219
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -348.115520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.115520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.134957 (E_RNA)
where:
Base-Base interactions energy: -232.968
where: short stacking energy: -105.990
Base-Backbone interact. energy: -1.368
local terms energy: -113.799017
where:
bonds (distance) C4'-P energy: -18.256
bonds (distance) P-C4' energy: -23.589
flat angles C4'-P-C4' energy: -22.672
flat angles P-C4'-P energy: -16.136
tors. eta vs tors. theta energy: -33.146
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -338.387388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.387388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.505996 (E_RNA)
where:
Base-Base interactions energy: -236.014
where: short stacking energy: -101.000
Base-Backbone interact. energy: -0.202
local terms energy: -102.289454
where:
bonds (distance) C4'-P energy: -23.094
bonds (distance) P-C4' energy: -19.348
flat angles C4'-P-C4' energy: -23.183
flat angles P-C4'-P energy: -13.713
tors. eta vs tors. theta energy: -22.951
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -310.974042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.974042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.284561 (E_RNA)
where:
Base-Base interactions energy: -222.526
where: short stacking energy: -81.274
Base-Backbone interact. energy: -1.381
local terms energy: -87.376976
where:
bonds (distance) C4'-P energy: -17.326
bonds (distance) P-C4' energy: -16.487
flat angles C4'-P-C4' energy: -20.451
flat angles P-C4'-P energy: -17.369
tors. eta vs tors. theta energy: -15.744
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -284.503116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.503116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.090818 (E_RNA)
where:
Base-Base interactions energy: -196.682
where: short stacking energy: -69.647
Base-Backbone interact. energy: -0.703
local terms energy: -88.705212
where:
bonds (distance) C4'-P energy: -22.900
bonds (distance) P-C4' energy: -20.195
flat angles C4'-P-C4' energy: -23.197
flat angles P-C4'-P energy: -7.818
tors. eta vs tors. theta energy: -14.595
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -309.253769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.253769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.745611 (E_RNA)
where:
Base-Base interactions energy: -209.198
where: short stacking energy: -83.974
Base-Backbone interact. energy: -0.846
local terms energy: -99.700961
where:
bonds (distance) C4'-P energy: -17.696
bonds (distance) P-C4' energy: -22.992
flat angles C4'-P-C4' energy: -22.399
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -21.336
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -289.631376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.631376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.707206 (E_RNA)
where:
Base-Base interactions energy: -208.377
where: short stacking energy: -83.723
Base-Backbone interact. energy: 4.360
local terms energy: -86.690330
where:
bonds (distance) C4'-P energy: -22.749
bonds (distance) P-C4' energy: -17.634
flat angles C4'-P-C4' energy: -15.136
flat angles P-C4'-P energy: -9.252
tors. eta vs tors. theta energy: -21.918
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -309.811227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.811227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.148713 (E_RNA)
where:
Base-Base interactions energy: -207.340
where: short stacking energy: -93.532
Base-Backbone interact. energy: -1.470
local terms energy: -101.338926
where:
bonds (distance) C4'-P energy: -17.647
bonds (distance) P-C4' energy: -20.729
flat angles C4'-P-C4' energy: -18.176
flat angles P-C4'-P energy: -13.844
tors. eta vs tors. theta energy: -30.943
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -262.854742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.854742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.185050 (E_RNA)
where:
Base-Base interactions energy: -180.132
where: short stacking energy: -71.947
Base-Backbone interact. energy: 0.253
local terms energy: -83.306318
where:
bonds (distance) C4'-P energy: -19.560
bonds (distance) P-C4' energy: -16.257
flat angles C4'-P-C4' energy: -13.159
flat angles P-C4'-P energy: -14.979
tors. eta vs tors. theta energy: -19.351
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -299.446233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.446233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.596856 (E_RNA)
where:
Base-Base interactions energy: -208.793
where: short stacking energy: -87.434
Base-Backbone interact. energy: 0.588
local terms energy: -91.391287
where:
bonds (distance) C4'-P energy: -15.006
bonds (distance) P-C4' energy: -17.678
flat angles C4'-P-C4' energy: -19.624
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: -25.201
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -268.865087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.865087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.948987 (E_RNA)
where:
Base-Base interactions energy: -179.847
where: short stacking energy: -71.857
Base-Backbone interact. energy: -1.127
local terms energy: -88.975054
where:
bonds (distance) C4'-P energy: -15.828
bonds (distance) P-C4' energy: -21.856
flat angles C4'-P-C4' energy: -20.810
flat angles P-C4'-P energy: -12.464
tors. eta vs tors. theta energy: -18.017
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -346.957112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.957112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.135345 (E_RNA)
where:
Base-Base interactions energy: -232.022
where: short stacking energy: -108.965
Base-Backbone interact. energy: -0.222
local terms energy: -114.891283
where:
bonds (distance) C4'-P energy: -18.143
bonds (distance) P-C4' energy: -20.590
flat angles C4'-P-C4' energy: -26.519
flat angles P-C4'-P energy: -16.666
tors. eta vs tors. theta energy: -32.974
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -330.885626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.885626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.937013 (E_RNA)
where:
Base-Base interactions energy: -222.440
where: short stacking energy: -94.754
Base-Backbone interact. energy: -0.804
local terms energy: -107.693625
where:
bonds (distance) C4'-P energy: -22.262
bonds (distance) P-C4' energy: -22.516
flat angles C4'-P-C4' energy: -21.092
flat angles P-C4'-P energy: -15.198
tors. eta vs tors. theta energy: -26.626
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -334.988207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.988207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.208985 (E_RNA)
where:
Base-Base interactions energy: -227.654
where: short stacking energy: -108.786
Base-Backbone interact. energy: -0.001
local terms energy: -107.554091
where:
bonds (distance) C4'-P energy: -21.996
bonds (distance) P-C4' energy: -15.904
flat angles C4'-P-C4' energy: -22.048
flat angles P-C4'-P energy: -14.736
tors. eta vs tors. theta energy: -32.870
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -331.740975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.740975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.959369 (E_RNA)
where:
Base-Base interactions energy: -222.511
where: short stacking energy: -92.735
Base-Backbone interact. energy: -1.463
local terms energy: -107.985923
where:
bonds (distance) C4'-P energy: -21.716
bonds (distance) P-C4' energy: -19.779
flat angles C4'-P-C4' energy: -22.679
flat angles P-C4'-P energy: -14.830
tors. eta vs tors. theta energy: -28.982
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -276.877073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.877073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.708532 (E_RNA)
where:
Base-Base interactions energy: -180.746
where: short stacking energy: -88.953
Base-Backbone interact. energy: -1.180
local terms energy: -95.783291
where:
bonds (distance) C4'-P energy: -13.925
bonds (distance) P-C4' energy: -23.465
flat angles C4'-P-C4' energy: -21.339
flat angles P-C4'-P energy: -15.741
tors. eta vs tors. theta energy: -21.314
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -284.956443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.956443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.215782 (E_RNA)
where:
Base-Base interactions energy: -209.295
where: short stacking energy: -73.968
Base-Backbone interact. energy: -2.279
local terms energy: -73.642176
where:
bonds (distance) C4'-P energy: -20.228
bonds (distance) P-C4' energy: -19.826
flat angles C4'-P-C4' energy: -2.809
flat angles P-C4'-P energy: -14.766
tors. eta vs tors. theta energy: -16.013
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -304.301100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.301100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.329260 (E_RNA)
where:
Base-Base interactions energy: -203.158
where: short stacking energy: -75.265
Base-Backbone interact. energy: 1.098
local terms energy: -102.269391
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -21.277
flat angles C4'-P-C4' energy: -22.863
flat angles P-C4'-P energy: -14.869
tors. eta vs tors. theta energy: -20.498
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -299.701367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.701367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.766022 (E_RNA)
where:
Base-Base interactions energy: -202.579
where: short stacking energy: -88.036
Base-Backbone interact. energy: 0.708
local terms energy: -97.895148
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -21.373
flat angles C4'-P-C4' energy: -21.973
flat angles P-C4'-P energy: -13.708
tors. eta vs tors. theta energy: -25.596
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -252.908609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.908609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.051135 (E_RNA)
where:
Base-Base interactions energy: -171.742
where: short stacking energy: -65.077
Base-Backbone interact. energy: -0.915
local terms energy: -81.394297
where:
bonds (distance) C4'-P energy: -12.847
bonds (distance) P-C4' energy: -17.207
flat angles C4'-P-C4' energy: -19.398
flat angles P-C4'-P energy: -13.949
tors. eta vs tors. theta energy: -17.993
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -253.815243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.815243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.048901 (E_RNA)
where:
Base-Base interactions energy: -177.644
where: short stacking energy: -79.284
Base-Backbone interact. energy: -0.331
local terms energy: -76.074452
where:
bonds (distance) C4'-P energy: -23.694
bonds (distance) P-C4' energy: -12.114
flat angles C4'-P-C4' energy: -17.842
flat angles P-C4'-P energy: -2.317
tors. eta vs tors. theta energy: -20.106
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -340.982835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.982835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.063135 (E_RNA)
where:
Base-Base interactions energy: -233.244
where: short stacking energy: -102.072
Base-Backbone interact. energy: -0.049
local terms energy: -107.770827
where:
bonds (distance) C4'-P energy: -25.235
bonds (distance) P-C4' energy: -15.798
flat angles C4'-P-C4' energy: -21.422
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -27.781
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -339.128936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.128936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.301690 (E_RNA)
where:
Base-Base interactions energy: -223.164
where: short stacking energy: -98.690
Base-Backbone interact. energy: -0.704
local terms energy: -115.434226
where:
bonds (distance) C4'-P energy: -20.959
bonds (distance) P-C4' energy: -23.153
flat angles C4'-P-C4' energy: -23.175
flat angles P-C4'-P energy: -19.367
tors. eta vs tors. theta energy: -28.780
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -337.887329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.887329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.059758 (E_RNA)
where:
Base-Base interactions energy: -230.113
where: short stacking energy: -104.901
Base-Backbone interact. energy: -1.419
local terms energy: -106.527604
where:
bonds (distance) C4'-P energy: -20.408
bonds (distance) P-C4' energy: -24.822
flat angles C4'-P-C4' energy: -21.389
flat angles P-C4'-P energy: -11.201
tors. eta vs tors. theta energy: -28.707
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -328.062571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.062571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.214200 (E_RNA)
where:
Base-Base interactions energy: -222.712
where: short stacking energy: -106.304
Base-Backbone interact. energy: -1.215
local terms energy: -104.287430
where:
bonds (distance) C4'-P energy: -14.549
bonds (distance) P-C4' energy: -22.786
flat angles C4'-P-C4' energy: -21.161
flat angles P-C4'-P energy: -14.769
tors. eta vs tors. theta energy: -31.022
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -298.760824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.760824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.946009 (E_RNA)
where:
Base-Base interactions energy: -212.093
where: short stacking energy: -76.927
Base-Backbone interact. energy: -0.386
local terms energy: -86.467009
where:
bonds (distance) C4'-P energy: -16.883
bonds (distance) P-C4' energy: -19.459
flat angles C4'-P-C4' energy: -14.184
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -16.424
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -270.091156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.091156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.718675 (E_RNA)
where:
Base-Base interactions energy: -182.647
where: short stacking energy: -77.458
Base-Backbone interact. energy: -0.222
local terms energy: -88.848941
where:
bonds (distance) C4'-P energy: -13.902
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -20.055
flat angles P-C4'-P energy: -15.364
tors. eta vs tors. theta energy: -16.745
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -293.954877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.954877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.273333 (E_RNA)
where:
Base-Base interactions energy: -200.437
where: short stacking energy: -87.081
Base-Backbone interact. energy: -0.400
local terms energy: -93.436707
where:
bonds (distance) C4'-P energy: -23.040
bonds (distance) P-C4' energy: -12.771
flat angles C4'-P-C4' energy: -19.500
flat angles P-C4'-P energy: -14.834
tors. eta vs tors. theta energy: -23.292
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -300.131243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.131243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.948852 (E_RNA)
where:
Base-Base interactions energy: -208.599
where: short stacking energy: -90.230
Base-Backbone interact. energy: 0.766
local terms energy: -93.115566
where:
bonds (distance) C4'-P energy: -11.705
bonds (distance) P-C4' energy: -23.301
flat angles C4'-P-C4' energy: -17.377
flat angles P-C4'-P energy: -15.372
tors. eta vs tors. theta energy: -25.360
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -290.997536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.997536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.211603 (E_RNA)
where:
Base-Base interactions energy: -211.670
where: short stacking energy: -78.483
Base-Backbone interact. energy: 1.271
local terms energy: -80.813189
where:
bonds (distance) C4'-P energy: -17.986
bonds (distance) P-C4' energy: -16.202
flat angles C4'-P-C4' energy: -14.623
flat angles P-C4'-P energy: -16.212
tors. eta vs tors. theta energy: -15.790
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -287.169427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.169427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.412020 (E_RNA)
where:
Base-Base interactions energy: -194.714
where: short stacking energy: -73.054
Base-Backbone interact. energy: -0.292
local terms energy: -93.405705
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -21.611
flat angles C4'-P-C4' energy: -21.384
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -20.255
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -337.558166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.558166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.642585 (E_RNA)
where:
Base-Base interactions energy: -242.585
where: short stacking energy: -97.104
Base-Backbone interact. energy: -0.585
local terms energy: -94.472367
where:
bonds (distance) C4'-P energy: -21.859
bonds (distance) P-C4' energy: -16.017
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -20.330
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -347.253930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.253930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.514398 (E_RNA)
where:
Base-Base interactions energy: -238.596
where: short stacking energy: -110.160
Base-Backbone interact. energy: -0.003
local terms energy: -108.915162
where:
bonds (distance) C4'-P energy: -20.490
bonds (distance) P-C4' energy: -22.315
flat angles C4'-P-C4' energy: -23.151
flat angles P-C4'-P energy: -13.741
tors. eta vs tors. theta energy: -29.217
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -339.460845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.460845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.877995 (E_RNA)
where:
Base-Base interactions energy: -224.480
where: short stacking energy: -103.174
Base-Backbone interact. energy: -0.092
local terms energy: -115.305119
where:
bonds (distance) C4'-P energy: -20.354
bonds (distance) P-C4' energy: -23.474
flat angles C4'-P-C4' energy: -21.507
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -32.024
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -297.237747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.237747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.322631 (E_RNA)
where:
Base-Base interactions energy: -200.167
where: short stacking energy: -75.228
Base-Backbone interact. energy: -2.068
local terms energy: -95.087407
where:
bonds (distance) C4'-P energy: -16.823
bonds (distance) P-C4' energy: -19.752
flat angles C4'-P-C4' energy: -21.524
flat angles P-C4'-P energy: -15.439
tors. eta vs tors. theta energy: -21.549
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -314.648673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.648673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.748150 (E_RNA)
where:
Base-Base interactions energy: -223.908
where: short stacking energy: -91.765
Base-Backbone interact. energy: -0.531
local terms energy: -90.308525
where:
bonds (distance) C4'-P energy: -16.639
bonds (distance) P-C4' energy: -16.557
flat angles C4'-P-C4' energy: -21.114
flat angles P-C4'-P energy: -8.910
tors. eta vs tors. theta energy: -27.088
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -317.935196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.935196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.103060 (E_RNA)
where:
Base-Base interactions energy: -213.490
where: short stacking energy: -100.796
Base-Backbone interact. energy: -0.287
local terms energy: -104.326301
where:
bonds (distance) C4'-P energy: -18.727
bonds (distance) P-C4' energy: -21.620
flat angles C4'-P-C4' energy: -22.527
flat angles P-C4'-P energy: -14.055
tors. eta vs tors. theta energy: -27.398
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -269.879359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.879359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.186414 (E_RNA)
where:
Base-Base interactions energy: -175.982
where: short stacking energy: -66.557
Base-Backbone interact. energy: -0.899
local terms energy: -94.305350
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -20.312
flat angles C4'-P-C4' energy: -22.106
flat angles P-C4'-P energy: -16.121
tors. eta vs tors. theta energy: -12.023
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -300.651346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.651346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.763294 (E_RNA)
where:
Base-Base interactions energy: -212.876
where: short stacking energy: -64.123
Base-Backbone interact. energy: 0.540
local terms energy: -88.427383
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -21.053
flat angles C4'-P-C4' energy: -18.845
flat angles P-C4'-P energy: -16.743
tors. eta vs tors. theta energy: -15.362
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -295.604471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.604471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.686960 (E_RNA)
where:
Base-Base interactions energy: -199.866
where: short stacking energy: -83.007
Base-Backbone interact. energy: 0.368
local terms energy: -96.189098
where:
bonds (distance) C4'-P energy: -20.330
bonds (distance) P-C4' energy: -14.613
flat angles C4'-P-C4' energy: -21.290
flat angles P-C4'-P energy: -13.703
tors. eta vs tors. theta energy: -26.254
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -283.722855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.722855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.770257 (E_RNA)
where:
Base-Base interactions energy: -201.018
where: short stacking energy: -74.064
Base-Backbone interact. energy: -0.426
local terms energy: -82.326593
where:
bonds (distance) C4'-P energy: -14.339
bonds (distance) P-C4' energy: -16.017
flat angles C4'-P-C4' energy: -19.430
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -18.692
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -342.827691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.827691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.895589 (E_RNA)
where:
Base-Base interactions energy: -229.325
where: short stacking energy: -95.598
Base-Backbone interact. energy: -0.122
local terms energy: -113.449129
where:
bonds (distance) C4'-P energy: -23.483
bonds (distance) P-C4' energy: -21.455
flat angles C4'-P-C4' energy: -22.850
flat angles P-C4'-P energy: -18.414
tors. eta vs tors. theta energy: -27.246
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -337.372543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.372543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.658619 (E_RNA)
where:
Base-Base interactions energy: -226.114
where: short stacking energy: -99.728
Base-Backbone interact. energy: -1.161
local terms energy: -110.383398
where:
bonds (distance) C4'-P energy: -17.824
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -22.866
flat angles P-C4'-P energy: -18.560
tors. eta vs tors. theta energy: -29.185
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -335.478321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.478321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.538803 (E_RNA)
where:
Base-Base interactions energy: -230.735
where: short stacking energy: -97.637
Base-Backbone interact. energy: -1.132
local terms energy: -103.671754
where:
bonds (distance) C4'-P energy: -22.082
bonds (distance) P-C4' energy: -19.556
flat angles C4'-P-C4' energy: -17.488
flat angles P-C4'-P energy: -16.486
tors. eta vs tors. theta energy: -28.059
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -316.217077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.217077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.422918 (E_RNA)
where:
Base-Base interactions energy: -217.139
where: short stacking energy: -82.923
Base-Backbone interact. energy: -2.129
local terms energy: -97.154831
where:
bonds (distance) C4'-P energy: -16.636
bonds (distance) P-C4' energy: -23.895
flat angles C4'-P-C4' energy: -20.783
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -23.453
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -324.952096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.952096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.992563 (E_RNA)
where:
Base-Base interactions energy: -224.579
where: short stacking energy: -99.401
Base-Backbone interact. energy: -0.007
local terms energy: -100.406961
where:
bonds (distance) C4'-P energy: -16.473
bonds (distance) P-C4' energy: -17.236
flat angles C4'-P-C4' energy: -22.448
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -31.305
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -304.844432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.844432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.827148 (E_RNA)
where:
Base-Base interactions energy: -204.814
where: short stacking energy: -95.720
Base-Backbone interact. energy: -0.035
local terms energy: -100.978140
where:
bonds (distance) C4'-P energy: -14.559
bonds (distance) P-C4' energy: -21.305
flat angles C4'-P-C4' energy: -21.405
flat angles P-C4'-P energy: -15.603
tors. eta vs tors. theta energy: -28.106
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -308.082707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.082707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.100018 (E_RNA)
where:
Base-Base interactions energy: -219.292
where: short stacking energy: -83.407
Base-Backbone interact. energy: 1.683
local terms energy: -90.490141
where:
bonds (distance) C4'-P energy: -19.646
bonds (distance) P-C4' energy: -19.649
flat angles C4'-P-C4' energy: -17.409
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -21.485
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -271.941909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.941909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.569682 (E_RNA)
where:
Base-Base interactions energy: -184.792
where: short stacking energy: -83.889
Base-Backbone interact. energy: -0.171
local terms energy: -88.606730
where:
bonds (distance) C4'-P energy: -11.864
bonds (distance) P-C4' energy: -20.169
flat angles C4'-P-C4' energy: -21.585
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -21.624
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -285.616561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.616561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.802631 (E_RNA)
where:
Base-Base interactions energy: -205.948
where: short stacking energy: -92.127
Base-Backbone interact. energy: -0.927
local terms energy: -78.926997
where:
bonds (distance) C4'-P energy: -15.832
bonds (distance) P-C4' energy: -11.680
flat angles C4'-P-C4' energy: -16.798
flat angles P-C4'-P energy: -11.714
tors. eta vs tors. theta energy: -22.903
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -290.609496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.609496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.658425 (E_RNA)
where:
Base-Base interactions energy: -198.136
where: short stacking energy: -89.611
Base-Backbone interact. energy: -1.069
local terms energy: -91.453798
where:
bonds (distance) C4'-P energy: -14.503
bonds (distance) P-C4' energy: -16.932
flat angles C4'-P-C4' energy: -17.699
flat angles P-C4'-P energy: -16.602
tors. eta vs tors. theta energy: -25.718
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -342.234755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.234755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.271220 (E_RNA)
where:
Base-Base interactions energy: -231.317
where: short stacking energy: -100.149
Base-Backbone interact. energy: -1.393
local terms energy: -109.560424
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -23.860
flat angles C4'-P-C4' energy: -22.493
flat angles P-C4'-P energy: -15.047
tors. eta vs tors. theta energy: -26.702
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -335.571723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.571723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.766083 (E_RNA)
where:
Base-Base interactions energy: -233.019
where: short stacking energy: -105.769
Base-Backbone interact. energy: -0.523
local terms energy: -102.223911
where:
bonds (distance) C4'-P energy: -21.191
bonds (distance) P-C4' energy: -19.022
flat angles C4'-P-C4' energy: -16.857
flat angles P-C4'-P energy: -14.781
tors. eta vs tors. theta energy: -30.374
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -351.444630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.444630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.677461 (E_RNA)
where:
Base-Base interactions energy: -230.941
where: short stacking energy: -107.088
Base-Backbone interact. energy: -0.059
local terms energy: -120.677198
where:
bonds (distance) C4'-P energy: -21.140
bonds (distance) P-C4' energy: -22.240
flat angles C4'-P-C4' energy: -23.936
flat angles P-C4'-P energy: -16.451
tors. eta vs tors. theta energy: -36.911
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -324.054650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.054650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.334728 (E_RNA)
where:
Base-Base interactions energy: -224.103
where: short stacking energy: -97.680
Base-Backbone interact. energy: -0.490
local terms energy: -99.742276
where:
bonds (distance) C4'-P energy: -19.872
bonds (distance) P-C4' energy: -20.007
flat angles C4'-P-C4' energy: -20.268
flat angles P-C4'-P energy: -15.104
tors. eta vs tors. theta energy: -24.491
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -321.810061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.810061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.111658 (E_RNA)
where:
Base-Base interactions energy: -221.385
where: short stacking energy: -89.599
Base-Backbone interact. energy: -1.206
local terms energy: -99.520222
where:
bonds (distance) C4'-P energy: -14.524
bonds (distance) P-C4' energy: -19.876
flat angles C4'-P-C4' energy: -23.435
flat angles P-C4'-P energy: -17.636
tors. eta vs tors. theta energy: -24.049
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -329.585692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.585692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.677856 (E_RNA)
where:
Base-Base interactions energy: -243.292
where: short stacking energy: -93.442
Base-Backbone interact. energy: -0.026
local terms energy: -86.359463
where:
bonds (distance) C4'-P energy: -16.702
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -14.750
flat angles P-C4'-P energy: -11.701
tors. eta vs tors. theta energy: -24.943
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -315.002083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.002083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.166927 (E_RNA)
where:
Base-Base interactions energy: -214.913
where: short stacking energy: -96.137
Base-Backbone interact. energy: -0.513
local terms energy: -99.740903
where:
bonds (distance) C4'-P energy: -17.799
bonds (distance) P-C4' energy: -22.894
flat angles C4'-P-C4' energy: -15.855
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -27.757
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -287.491218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.491218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.725803 (E_RNA)
where:
Base-Base interactions energy: -194.089
where: short stacking energy: -80.954
Base-Backbone interact. energy: -0.600
local terms energy: -93.036144
where:
bonds (distance) C4'-P energy: -17.723
bonds (distance) P-C4' energy: -18.504
flat angles C4'-P-C4' energy: -19.332
flat angles P-C4'-P energy: -12.189
tors. eta vs tors. theta energy: -25.288
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -258.317083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.317083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.488932 (E_RNA)
where:
Base-Base interactions energy: -188.243
where: short stacking energy: -78.720
Base-Backbone interact. energy: 2.113
local terms energy: -73.358634
where:
bonds (distance) C4'-P energy: -18.582
bonds (distance) P-C4' energy: -13.986
flat angles C4'-P-C4' energy: -14.532
flat angles P-C4'-P energy: -9.505
tors. eta vs tors. theta energy: -16.753
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -265.453504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.453504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.550918 (E_RNA)
where:
Base-Base interactions energy: -182.510
where: short stacking energy: -64.099
Base-Backbone interact. energy: -1.534
local terms energy: -81.507304
where:
bonds (distance) C4'-P energy: -20.060
bonds (distance) P-C4' energy: -20.324
flat angles C4'-P-C4' energy: -13.328
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -16.926
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -350.050407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.050407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.134020 (E_RNA)
where:
Base-Base interactions energy: -233.866
where: short stacking energy: -113.617
Base-Backbone interact. energy: -1.929
local terms energy: -114.339352
where:
bonds (distance) C4'-P energy: -25.433
bonds (distance) P-C4' energy: -18.168
flat angles C4'-P-C4' energy: -20.417
flat angles P-C4'-P energy: -15.392
tors. eta vs tors. theta energy: -34.929
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -348.192907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.192907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.578320 (E_RNA)
where:
Base-Base interactions energy: -235.964
where: short stacking energy: -101.540
Base-Backbone interact. energy: -0.664
local terms energy: -111.949781
where:
bonds (distance) C4'-P energy: -20.572
bonds (distance) P-C4' energy: -21.838
flat angles C4'-P-C4' energy: -23.037
flat angles P-C4'-P energy: -16.080
tors. eta vs tors. theta energy: -30.424
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -343.181945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.181945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.244527 (E_RNA)
where:
Base-Base interactions energy: -224.272
where: short stacking energy: -98.448
Base-Backbone interact. energy: -0.211
local terms energy: -118.760901
where:
bonds (distance) C4'-P energy: -23.574
bonds (distance) P-C4' energy: -21.641
flat angles C4'-P-C4' energy: -24.322
flat angles P-C4'-P energy: -15.870
tors. eta vs tors. theta energy: -33.354
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -327.045227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.045227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.187525 (E_RNA)
where:
Base-Base interactions energy: -219.466
where: short stacking energy: -98.083
Base-Backbone interact. energy: -0.767
local terms energy: -106.954384
where:
bonds (distance) C4'-P energy: -23.058
bonds (distance) P-C4' energy: -21.522
flat angles C4'-P-C4' energy: -16.463
flat angles P-C4'-P energy: -13.158
tors. eta vs tors. theta energy: -32.754
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -322.782501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.782501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.445649 (E_RNA)
where:
Base-Base interactions energy: -232.255
where: short stacking energy: -81.004
Base-Backbone interact. energy: -1.205
local terms energy: -89.986338
where:
bonds (distance) C4'-P energy: -18.660
bonds (distance) P-C4' energy: -20.790
flat angles C4'-P-C4' energy: -18.313
flat angles P-C4'-P energy: -9.230
tors. eta vs tors. theta energy: -22.993
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -303.889066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.889066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.961995 (E_RNA)
where:
Base-Base interactions energy: -213.973
where: short stacking energy: -89.971
Base-Backbone interact. energy: -0.496
local terms energy: -89.493218
where:
bonds (distance) C4'-P energy: -19.195
bonds (distance) P-C4' energy: -12.921
flat angles C4'-P-C4' energy: -20.993
flat angles P-C4'-P energy: -9.501
tors. eta vs tors. theta energy: -26.883
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -297.409909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.409909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.121938 (E_RNA)
where:
Base-Base interactions energy: -195.616
where: short stacking energy: -85.272
Base-Backbone interact. energy: 0.859
local terms energy: -103.364601
where:
bonds (distance) C4'-P energy: -19.617
bonds (distance) P-C4' energy: -23.353
flat angles C4'-P-C4' energy: -20.668
flat angles P-C4'-P energy: -14.319
tors. eta vs tors. theta energy: -25.408
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -307.433430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.433430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.645180 (E_RNA)
where:
Base-Base interactions energy: -211.207
where: short stacking energy: -89.214
Base-Backbone interact. energy: 1.017
local terms energy: -97.454981
where:
bonds (distance) C4'-P energy: -16.106
bonds (distance) P-C4' energy: -23.560
flat angles C4'-P-C4' energy: -17.467
flat angles P-C4'-P energy: -15.703
tors. eta vs tors. theta energy: -24.619
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -283.562196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.562196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.850947 (E_RNA)
where:
Base-Base interactions energy: -184.448
where: short stacking energy: -62.680
Base-Backbone interact. energy: -0.713
local terms energy: -98.689684
where:
bonds (distance) C4'-P energy: -24.215
bonds (distance) P-C4' energy: -22.219
flat angles C4'-P-C4' energy: -21.695
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -13.692
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -247.213085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.213085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.892813 (E_RNA)
where:
Base-Base interactions energy: -169.467
where: short stacking energy: -68.148
Base-Backbone interact. energy: -1.269
local terms energy: -78.157140
where:
bonds (distance) C4'-P energy: -23.131
bonds (distance) P-C4' energy: -14.270
flat angles C4'-P-C4' energy: -11.365
flat angles P-C4'-P energy: -12.765
tors. eta vs tors. theta energy: -16.626
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -344.727012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.727012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.753061 (E_RNA)
where:
Base-Base interactions energy: -228.376
where: short stacking energy: -116.748
Base-Backbone interact. energy: 1.028
local terms energy: -117.405071
where:
bonds (distance) C4'-P energy: -22.676
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -23.166
flat angles P-C4'-P energy: -16.507
tors. eta vs tors. theta energy: -32.676
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -341.464206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.464206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.541689 (E_RNA)
where:
Base-Base interactions energy: -240.023
where: short stacking energy: -104.897
Base-Backbone interact. energy: -0.650
local terms energy: -100.868621
where:
bonds (distance) C4'-P energy: -18.434
bonds (distance) P-C4' energy: -19.096
flat angles C4'-P-C4' energy: -18.179
flat angles P-C4'-P energy: -16.459
tors. eta vs tors. theta energy: -28.700
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -333.232543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.232543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.243289 (E_RNA)
where:
Base-Base interactions energy: -227.006
where: short stacking energy: -95.900
Base-Backbone interact. energy: -1.137
local terms energy: -105.100044
where:
bonds (distance) C4'-P energy: -16.003
bonds (distance) P-C4' energy: -22.444
flat angles C4'-P-C4' energy: -22.689
flat angles P-C4'-P energy: -15.802
tors. eta vs tors. theta energy: -28.162
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -325.270485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.270485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.296918 (E_RNA)
where:
Base-Base interactions energy: -234.200
where: short stacking energy: -83.069
Base-Backbone interact. energy: 0.602
local terms energy: -91.699440
where:
bonds (distance) C4'-P energy: -19.711
bonds (distance) P-C4' energy: -15.779
flat angles C4'-P-C4' energy: -18.873
flat angles P-C4'-P energy: -14.152
tors. eta vs tors. theta energy: -23.184
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -319.902082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.902082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.215638 (E_RNA)
where:
Base-Base interactions energy: -214.940
where: short stacking energy: -97.471
Base-Backbone interact. energy: -1.317
local terms energy: -103.958263
where:
bonds (distance) C4'-P energy: -13.688
bonds (distance) P-C4' energy: -17.179
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -20.657
tors. eta vs tors. theta energy: -32.794
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -314.423434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.423434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.756934 (E_RNA)
where:
Base-Base interactions energy: -211.839
where: short stacking energy: -87.431
Base-Backbone interact. energy: -0.045
local terms energy: -102.873340
where:
bonds (distance) C4'-P energy: -20.697
bonds (distance) P-C4' energy: -19.322
flat angles C4'-P-C4' energy: -24.139
flat angles P-C4'-P energy: -16.373
tors. eta vs tors. theta energy: -22.343
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -298.112314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.112314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.236380 (E_RNA)
where:
Base-Base interactions energy: -208.400
where: short stacking energy: -87.198
Base-Backbone interact. energy: 0.640
local terms energy: -90.475681
where:
bonds (distance) C4'-P energy: -13.741
bonds (distance) P-C4' energy: -21.697
flat angles C4'-P-C4' energy: -16.461
flat angles P-C4'-P energy: -14.073
tors. eta vs tors. theta energy: -24.504
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -305.764058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.764058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.019369 (E_RNA)
where:
Base-Base interactions energy: -217.284
where: short stacking energy: -87.666
Base-Backbone interact. energy: -0.138
local terms energy: -88.596921
where:
bonds (distance) C4'-P energy: -18.823
bonds (distance) P-C4' energy: -12.500
flat angles C4'-P-C4' energy: -20.644
flat angles P-C4'-P energy: -7.770
tors. eta vs tors. theta energy: -28.859
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -267.405827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.405827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.901239 (E_RNA)
where:
Base-Base interactions energy: -177.031
where: short stacking energy: -67.195
Base-Backbone interact. energy: -0.043
local terms energy: -90.827148
where:
bonds (distance) C4'-P energy: -21.089
bonds (distance) P-C4' energy: -22.990
flat angles C4'-P-C4' energy: -17.235
flat angles P-C4'-P energy: -14.407
tors. eta vs tors. theta energy: -15.106
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -249.574929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.574929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.614958 (E_RNA)
where:
Base-Base interactions energy: -179.547
where: short stacking energy: -57.180
Base-Backbone interact. energy: -0.125
local terms energy: -69.943115
where:
bonds (distance) C4'-P energy: -15.931
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -9.187
flat angles P-C4'-P energy: -9.269
tors. eta vs tors. theta energy: -16.973
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -345.787687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.787687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.853572 (E_RNA)
where:
Base-Base interactions energy: -235.146
where: short stacking energy: -109.136
Base-Backbone interact. energy: -0.334
local terms energy: -110.373359
where:
bonds (distance) C4'-P energy: -20.433
bonds (distance) P-C4' energy: -21.771
flat angles C4'-P-C4' energy: -23.674
flat angles P-C4'-P energy: -13.669
tors. eta vs tors. theta energy: -30.826
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -344.621153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.621153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.759692 (E_RNA)
where:
Base-Base interactions energy: -242.612
where: short stacking energy: -104.047
Base-Backbone interact. energy: -0.076
local terms energy: -102.071843
where:
bonds (distance) C4'-P energy: -20.958
bonds (distance) P-C4' energy: -21.048
flat angles C4'-P-C4' energy: -23.999
flat angles P-C4'-P energy: -11.717
tors. eta vs tors. theta energy: -24.350
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -331.891943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.891943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.113050 (E_RNA)
where:
Base-Base interactions energy: -239.728
where: short stacking energy: -95.902
Base-Backbone interact. energy: 0.586
local terms energy: -92.970456
where:
bonds (distance) C4'-P energy: -16.717
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -22.699
flat angles P-C4'-P energy: -9.425
tors. eta vs tors. theta energy: -22.165
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -334.843507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.843507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.007188 (E_RNA)
where:
Base-Base interactions energy: -235.909
where: short stacking energy: -99.313
Base-Backbone interact. energy: -0.452
local terms energy: -98.646963
where:
bonds (distance) C4'-P energy: -20.129
bonds (distance) P-C4' energy: -18.877
flat angles C4'-P-C4' energy: -21.088
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -26.809
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -316.470292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.470292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.788668 (E_RNA)
where:
Base-Base interactions energy: -220.553
where: short stacking energy: -90.962
Base-Backbone interact. energy: -0.240
local terms energy: -95.996433
where:
bonds (distance) C4'-P energy: -18.395
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -21.891
flat angles P-C4'-P energy: -16.537
tors. eta vs tors. theta energy: -21.055
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -331.352210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.352210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.520668 (E_RNA)
where:
Base-Base interactions energy: -222.467
where: short stacking energy: -107.644
Base-Backbone interact. energy: -0.733
local terms energy: -108.321013
where:
bonds (distance) C4'-P energy: -19.973
bonds (distance) P-C4' energy: -15.026
flat angles C4'-P-C4' energy: -22.696
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -28.779
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -309.611070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.611070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.840075 (E_RNA)
where:
Base-Base interactions energy: -212.065
where: short stacking energy: -94.667
Base-Backbone interact. energy: -1.261
local terms energy: -96.513688
where:
bonds (distance) C4'-P energy: -16.857
bonds (distance) P-C4' energy: -19.362
flat angles C4'-P-C4' energy: -16.948
flat angles P-C4'-P energy: -14.922
tors. eta vs tors. theta energy: -28.424
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -281.054352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.054352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.141217 (E_RNA)
where:
Base-Base interactions energy: -191.193
where: short stacking energy: -77.625
Base-Backbone interact. energy: -0.190
local terms energy: -89.758265
where:
bonds (distance) C4'-P energy: -16.659
bonds (distance) P-C4' energy: -18.480
flat angles C4'-P-C4' energy: -20.367
flat angles P-C4'-P energy: -14.667
tors. eta vs tors. theta energy: -19.586
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -280.688069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.688069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.831690 (E_RNA)
where:
Base-Base interactions energy: -194.012
where: short stacking energy: -74.921
Base-Backbone interact. energy: -0.572
local terms energy: -86.247146
where:
bonds (distance) C4'-P energy: -16.455
bonds (distance) P-C4' energy: -20.282
flat angles C4'-P-C4' energy: -14.572
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -23.742
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -238.974131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.974131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.309047 (E_RNA)
where:
Base-Base interactions energy: -160.695
where: short stacking energy: -61.079
Base-Backbone interact. energy: -0.080
local terms energy: -81.534312
where:
bonds (distance) C4'-P energy: -13.878
bonds (distance) P-C4' energy: -22.334
flat angles C4'-P-C4' energy: -19.619
flat angles P-C4'-P energy: -9.472
tors. eta vs tors. theta energy: -16.232
Dist. restrs. and SS energy: 3.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -345.305395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.305395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.324270 (E_RNA)
where:
Base-Base interactions energy: -230.695
where: short stacking energy: -103.917
Base-Backbone interact. energy: -1.320
local terms energy: -113.309012
where:
bonds (distance) C4'-P energy: -21.037
bonds (distance) P-C4' energy: -23.355
flat angles C4'-P-C4' energy: -23.983
flat angles P-C4'-P energy: -17.018
tors. eta vs tors. theta energy: -27.915
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -344.032180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.032180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.136196 (E_RNA)
where:
Base-Base interactions energy: -233.320
where: short stacking energy: -103.380
Base-Backbone interact. energy: -0.271
local terms energy: -110.545265
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -20.688
flat angles C4'-P-C4' energy: -24.114
flat angles P-C4'-P energy: -16.984
tors. eta vs tors. theta energy: -27.114
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -333.406021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.406021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.667753 (E_RNA)
where:
Base-Base interactions energy: -236.336
where: short stacking energy: -93.445
Base-Backbone interact. energy: -1.134
local terms energy: -96.198028
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -20.862
flat angles C4'-P-C4' energy: -21.814
flat angles P-C4'-P energy: -10.118
tors. eta vs tors. theta energy: -20.801
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -333.867347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.867347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.954971 (E_RNA)
where:
Base-Base interactions energy: -230.081
where: short stacking energy: -94.898
Base-Backbone interact. energy: -0.007
local terms energy: -103.866912
where:
bonds (distance) C4'-P energy: -18.656
bonds (distance) P-C4' energy: -22.393
flat angles C4'-P-C4' energy: -25.526
flat angles P-C4'-P energy: -10.942
tors. eta vs tors. theta energy: -26.349
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -319.962722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.962722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.331734 (E_RNA)
where:
Base-Base interactions energy: -224.286
where: short stacking energy: -99.082
Base-Backbone interact. energy: -0.423
local terms energy: -95.623260
where:
bonds (distance) C4'-P energy: -17.689
bonds (distance) P-C4' energy: -15.205
flat angles C4'-P-C4' energy: -22.084
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -27.059
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -328.031128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.031128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.410636 (E_RNA)
where:
Base-Base interactions energy: -229.823
where: short stacking energy: -114.263
Base-Backbone interact. energy: -0.006
local terms energy: -98.581352
where:
bonds (distance) C4'-P energy: -17.945
bonds (distance) P-C4' energy: -12.162
flat angles C4'-P-C4' energy: -22.601
flat angles P-C4'-P energy: -13.122
tors. eta vs tors. theta energy: -32.751
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -293.810567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.810567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.017937 (E_RNA)
where:
Base-Base interactions energy: -196.314
where: short stacking energy: -84.747
Base-Backbone interact. energy: -0.100
local terms energy: -97.604590
where:
bonds (distance) C4'-P energy: -17.572
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -18.687
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -24.724
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -301.717533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.717533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.049473 (E_RNA)
where:
Base-Base interactions energy: -203.564
where: short stacking energy: -93.367
Base-Backbone interact. energy: -0.729
local terms energy: -97.756472
where:
bonds (distance) C4'-P energy: -21.814
bonds (distance) P-C4' energy: -12.794
flat angles C4'-P-C4' energy: -20.174
flat angles P-C4'-P energy: -14.024
tors. eta vs tors. theta energy: -28.951
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -277.443650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.443650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.552816 (E_RNA)
where:
Base-Base interactions energy: -193.983
where: short stacking energy: -79.512
Base-Backbone interact. energy: -0.243
local terms energy: -83.326940
where:
bonds (distance) C4'-P energy: -18.595
bonds (distance) P-C4' energy: -15.014
flat angles C4'-P-C4' energy: -19.401
flat angles P-C4'-P energy: -15.768
tors. eta vs tors. theta energy: -14.549
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -261.880008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.880008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.930711 (E_RNA)
where:
Base-Base interactions energy: -178.272
where: short stacking energy: -68.537
Base-Backbone interact. energy: 0.558
local terms energy: -84.216539
where:
bonds (distance) C4'-P energy: -14.173
bonds (distance) P-C4' energy: -22.198
flat angles C4'-P-C4' energy: -17.661
flat angles P-C4'-P energy: -13.176
tors. eta vs tors. theta energy: -17.009
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -346.497124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.497124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.575612 (E_RNA)
where:
Base-Base interactions energy: -234.401
where: short stacking energy: -105.138
Base-Backbone interact. energy: -0.442
local terms energy: -111.732404
where:
bonds (distance) C4'-P energy: -23.732
bonds (distance) P-C4' energy: -23.519
flat angles C4'-P-C4' energy: -22.847
flat angles P-C4'-P energy: -12.068
tors. eta vs tors. theta energy: -29.566
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -344.014888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.014888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.284553 (E_RNA)
where:
Base-Base interactions energy: -225.437
where: short stacking energy: -103.876
Base-Backbone interact. energy: -2.209
local terms energy: -116.638430
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -21.547
flat angles C4'-P-C4' energy: -26.486
flat angles P-C4'-P energy: -17.311
tors. eta vs tors. theta energy: -33.043
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -349.045151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.045151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.299755 (E_RNA)
where:
Base-Base interactions energy: -248.392
where: short stacking energy: -88.418
Base-Backbone interact. energy: -1.104
local terms energy: -99.803600
where:
bonds (distance) C4'-P energy: -19.016
bonds (distance) P-C4' energy: -22.106
flat angles C4'-P-C4' energy: -20.719
flat angles P-C4'-P energy: -14.191
tors. eta vs tors. theta energy: -23.773
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -335.818375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.818375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.970299 (E_RNA)
where:
Base-Base interactions energy: -236.088
where: short stacking energy: -84.354
Base-Backbone interact. energy: -0.204
local terms energy: -99.677908
where:
bonds (distance) C4'-P energy: -22.821
bonds (distance) P-C4' energy: -22.170
flat angles C4'-P-C4' energy: -19.488
flat angles P-C4'-P energy: -14.789
tors. eta vs tors. theta energy: -20.410
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -302.795814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.795814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.962124 (E_RNA)
where:
Base-Base interactions energy: -209.344
where: short stacking energy: -88.018
Base-Backbone interact. energy: -0.141
local terms energy: -93.477370
where:
bonds (distance) C4'-P energy: -22.105
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -12.939
flat angles P-C4'-P energy: -15.241
tors. eta vs tors. theta energy: -23.700
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -320.697674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.697674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.120273 (E_RNA)
where:
Base-Base interactions energy: -229.450
where: short stacking energy: -99.966
Base-Backbone interact. energy: 0.303
local terms energy: -91.973350
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -16.284
flat angles C4'-P-C4' energy: -18.867
flat angles P-C4'-P energy: -13.144
tors. eta vs tors. theta energy: -27.631
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -309.028023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.028023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.303037 (E_RNA)
where:
Base-Base interactions energy: -220.149
where: short stacking energy: -98.412
Base-Backbone interact. energy: 1.806
local terms energy: -90.959364
where:
bonds (distance) C4'-P energy: -15.650
bonds (distance) P-C4' energy: -19.188
flat angles C4'-P-C4' energy: -17.266
flat angles P-C4'-P energy: -8.918
tors. eta vs tors. theta energy: -29.937
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -297.733030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.733030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.787244 (E_RNA)
where:
Base-Base interactions energy: -201.733
where: short stacking energy: -84.973
Base-Backbone interact. energy: 1.018
local terms energy: -97.072651
where:
bonds (distance) C4'-P energy: -18.077
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -19.697
flat angles P-C4'-P energy: -14.463
tors. eta vs tors. theta energy: -23.297
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -277.978978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.978978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.075439 (E_RNA)
where:
Base-Base interactions energy: -190.634
where: short stacking energy: -69.039
Base-Backbone interact. energy: -0.382
local terms energy: -87.059035
where:
bonds (distance) C4'-P energy: -18.466
bonds (distance) P-C4' energy: -21.543
flat angles C4'-P-C4' energy: -18.309
flat angles P-C4'-P energy: -7.671
tors. eta vs tors. theta energy: -21.070
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -260.003970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.003970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.261882 (E_RNA)
where:
Base-Base interactions energy: -181.213
where: short stacking energy: -76.300
Base-Backbone interact. energy: 0.329
local terms energy: -79.378209
where:
bonds (distance) C4'-P energy: -11.062
bonds (distance) P-C4' energy: -23.623
flat angles C4'-P-C4' energy: -12.741
flat angles P-C4'-P energy: -12.785
tors. eta vs tors. theta energy: -19.167
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -349.633045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.633045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.775905 (E_RNA)
where:
Base-Base interactions energy: -238.678
where: short stacking energy: -103.917
Base-Backbone interact. energy: -0.906
local terms energy: -110.192535
where:
bonds (distance) C4'-P energy: -17.820
bonds (distance) P-C4' energy: -24.578
flat angles C4'-P-C4' energy: -23.145
flat angles P-C4'-P energy: -15.959
tors. eta vs tors. theta energy: -28.690
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -340.498673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.498673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.582452 (E_RNA)
where:
Base-Base interactions energy: -233.965
where: short stacking energy: -113.328
Base-Backbone interact. energy: -0.002
local terms energy: -106.615097
where:
bonds (distance) C4'-P energy: -18.957
bonds (distance) P-C4' energy: -20.288
flat angles C4'-P-C4' energy: -23.298
flat angles P-C4'-P energy: -13.347
tors. eta vs tors. theta energy: -30.725
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -339.438642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.438642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.551291 (E_RNA)
where:
Base-Base interactions energy: -229.200
where: short stacking energy: -104.396
Base-Backbone interact. energy: -1.105
local terms energy: -109.245607
where:
bonds (distance) C4'-P energy: -21.100
bonds (distance) P-C4' energy: -22.339
flat angles C4'-P-C4' energy: -21.995
flat angles P-C4'-P energy: -17.800
tors. eta vs tors. theta energy: -26.011
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -332.377753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.377753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.755715 (E_RNA)
where:
Base-Base interactions energy: -233.919
where: short stacking energy: -81.218
Base-Backbone interact. energy: 1.292
local terms energy: -100.128555
where:
bonds (distance) C4'-P energy: -21.827
bonds (distance) P-C4' energy: -23.905
flat angles C4'-P-C4' energy: -22.087
flat angles P-C4'-P energy: -12.478
tors. eta vs tors. theta energy: -19.831
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -310.642987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.642987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.815557 (E_RNA)
where:
Base-Base interactions energy: -206.661
where: short stacking energy: -93.384
Base-Backbone interact. energy: -0.529
local terms energy: -103.626139
where:
bonds (distance) C4'-P energy: -20.019
bonds (distance) P-C4' energy: -16.351
flat angles C4'-P-C4' energy: -19.185
flat angles P-C4'-P energy: -19.100
tors. eta vs tors. theta energy: -28.970
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -317.738284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.738284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.133265 (E_RNA)
where:
Base-Base interactions energy: -215.469
where: short stacking energy: -96.231
Base-Backbone interact. energy: 0.917
local terms energy: -103.582008
where:
bonds (distance) C4'-P energy: -22.313
bonds (distance) P-C4' energy: -19.525
flat angles C4'-P-C4' energy: -22.067
flat angles P-C4'-P energy: -12.783
tors. eta vs tors. theta energy: -26.894
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -311.769321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.769321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.912682 (E_RNA)
where:
Base-Base interactions energy: -212.770
where: short stacking energy: -94.258
Base-Backbone interact. energy: -0.098
local terms energy: -99.044566
where:
bonds (distance) C4'-P energy: -18.947
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -19.732
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -25.757
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -299.403153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.403153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.453796 (E_RNA)
where:
Base-Base interactions energy: -201.329
where: short stacking energy: -80.685
Base-Backbone interact. energy: -0.563
local terms energy: -97.561305
where:
bonds (distance) C4'-P energy: -15.670
bonds (distance) P-C4' energy: -18.591
flat angles C4'-P-C4' energy: -23.565
flat angles P-C4'-P energy: -17.277
tors. eta vs tors. theta energy: -22.459
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -279.274237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.274237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.352383 (E_RNA)
where:
Base-Base interactions energy: -187.527
where: short stacking energy: -74.386
Base-Backbone interact. energy: -1.049
local terms energy: -90.775672
where:
bonds (distance) C4'-P energy: -16.676
bonds (distance) P-C4' energy: -18.871
flat angles C4'-P-C4' energy: -16.604
flat angles P-C4'-P energy: -14.988
tors. eta vs tors. theta energy: -23.636
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -255.149284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.149284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.235961 (E_RNA)
where:
Base-Base interactions energy: -163.875
where: short stacking energy: -62.883
Base-Backbone interact. energy: -1.370
local terms energy: -89.991123
where:
bonds (distance) C4'-P energy: -17.926
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -19.474
flat angles P-C4'-P energy: -12.470
tors. eta vs tors. theta energy: -20.671
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -340.442527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.442527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.637891 (E_RNA)
where:
Base-Base interactions energy: -237.848
where: short stacking energy: -100.234
Base-Backbone interact. energy: -0.327
local terms energy: -102.463000
where:
bonds (distance) C4'-P energy: -18.646
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -13.699
tors. eta vs tors. theta energy: -24.423
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -349.366992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.366992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.566897 (E_RNA)
where:
Base-Base interactions energy: -234.062
where: short stacking energy: -113.344
Base-Backbone interact. energy: -1.230
local terms energy: -114.274962
where:
bonds (distance) C4'-P energy: -16.545
bonds (distance) P-C4' energy: -24.550
flat angles C4'-P-C4' energy: -22.794
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -35.959
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -347.166023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.166023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.509763 (E_RNA)
where:
Base-Base interactions energy: -243.802
where: short stacking energy: -86.195
Base-Backbone interact. energy: 0.099
local terms energy: -103.806417
where:
bonds (distance) C4'-P energy: -21.044
bonds (distance) P-C4' energy: -23.029
flat angles C4'-P-C4' energy: -24.391
flat angles P-C4'-P energy: -13.887
tors. eta vs tors. theta energy: -21.456
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -334.223449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.223449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.379956 (E_RNA)
where:
Base-Base interactions energy: -233.735
where: short stacking energy: -102.121
Base-Backbone interact. energy: -0.193
local terms energy: -100.452139
where:
bonds (distance) C4'-P energy: -15.642
bonds (distance) P-C4' energy: -21.477
flat angles C4'-P-C4' energy: -21.876
flat angles P-C4'-P energy: -10.628
tors. eta vs tors. theta energy: -30.828
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -326.921799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.921799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.071812 (E_RNA)
where:
Base-Base interactions energy: -218.719
where: short stacking energy: -105.317
Base-Backbone interact. energy: -0.138
local terms energy: -108.214547
where:
bonds (distance) C4'-P energy: -21.414
bonds (distance) P-C4' energy: -20.077
flat angles C4'-P-C4' energy: -20.048
flat angles P-C4'-P energy: -17.208
tors. eta vs tors. theta energy: -29.468
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -310.370499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.370499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.896693 (E_RNA)
where:
Base-Base interactions energy: -211.859
where: short stacking energy: -88.889
Base-Backbone interact. energy: -0.678
local terms energy: -98.359765
where:
bonds (distance) C4'-P energy: -13.026
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -25.288
flat angles P-C4'-P energy: -9.565
tors. eta vs tors. theta energy: -27.167
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -309.599318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.599318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.881712 (E_RNA)
where:
Base-Base interactions energy: -219.257
where: short stacking energy: -87.183
Base-Backbone interact. energy: -1.995
local terms energy: -88.629895
where:
bonds (distance) C4'-P energy: -13.365
bonds (distance) P-C4' energy: -15.462
flat angles C4'-P-C4' energy: -20.863
flat angles P-C4'-P energy: -17.660
tors. eta vs tors. theta energy: -21.280
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -292.886686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.886686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.949767 (E_RNA)
where:
Base-Base interactions energy: -208.202
where: short stacking energy: -89.907
Base-Backbone interact. energy: -0.521
local terms energy: -84.227353
where:
bonds (distance) C4'-P energy: -17.103
bonds (distance) P-C4' energy: -16.727
flat angles C4'-P-C4' energy: -14.325
flat angles P-C4'-P energy: -12.188
tors. eta vs tors. theta energy: -23.884
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -276.979453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.979453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.378469 (E_RNA)
where:
Base-Base interactions energy: -189.575
where: short stacking energy: -74.533
Base-Backbone interact. energy: -0.467
local terms energy: -87.335963
where:
bonds (distance) C4'-P energy: -20.704
bonds (distance) P-C4' energy: -14.417
flat angles C4'-P-C4' energy: -20.604
flat angles P-C4'-P energy: -13.412
tors. eta vs tors. theta energy: -18.198
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -259.970108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.970108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.835802 (E_RNA)
where:
Base-Base interactions energy: -181.282
where: short stacking energy: -74.612
Base-Backbone interact. energy: -0.566
local terms energy: -79.988571
where:
bonds (distance) C4'-P energy: -12.236
bonds (distance) P-C4' energy: -17.519
flat angles C4'-P-C4' energy: -20.379
flat angles P-C4'-P energy: -7.629
tors. eta vs tors. theta energy: -22.226
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -352.385625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.385625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.569448 (E_RNA)
where:
Base-Base interactions energy: -234.384
where: short stacking energy: -106.616
Base-Backbone interact. energy: -1.986
local terms energy: -116.200136
where:
bonds (distance) C4'-P energy: -19.888
bonds (distance) P-C4' energy: -20.308
flat angles C4'-P-C4' energy: -23.804
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -31.778
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -352.485615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.485615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.821396 (E_RNA)
where:
Base-Base interactions energy: -251.746
where: short stacking energy: -90.434
Base-Backbone interact. energy: -0.682
local terms energy: -100.393812
where:
bonds (distance) C4'-P energy: -21.653
bonds (distance) P-C4' energy: -20.727
flat angles C4'-P-C4' energy: -22.012
flat angles P-C4'-P energy: -13.566
tors. eta vs tors. theta energy: -22.436
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -341.400998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.400998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.717837 (E_RNA)
where:
Base-Base interactions energy: -235.640
where: short stacking energy: -108.300
Base-Backbone interact. energy: -0.944
local terms energy: -105.133951
where:
bonds (distance) C4'-P energy: -18.110
bonds (distance) P-C4' energy: -20.720
flat angles C4'-P-C4' energy: -21.629
flat angles P-C4'-P energy: -10.588
tors. eta vs tors. theta energy: -34.087
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -336.963672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.963672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.129582 (E_RNA)
where:
Base-Base interactions energy: -226.873
where: short stacking energy: -95.904
Base-Backbone interact. energy: -0.022
local terms energy: -110.234145
where:
bonds (distance) C4'-P energy: -20.970
bonds (distance) P-C4' energy: -20.334
flat angles C4'-P-C4' energy: -18.476
flat angles P-C4'-P energy: -16.741
tors. eta vs tors. theta energy: -33.713
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -323.643287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.643287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.052763 (E_RNA)
where:
Base-Base interactions energy: -217.200
where: short stacking energy: -92.016
Base-Backbone interact. energy: -0.893
local terms energy: -105.960084
where:
bonds (distance) C4'-P energy: -18.926
bonds (distance) P-C4' energy: -18.330
flat angles C4'-P-C4' energy: -23.950
flat angles P-C4'-P energy: -19.606
tors. eta vs tors. theta energy: -25.148
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -319.060508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.060508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.141875 (E_RNA)
where:
Base-Base interactions energy: -226.973
where: short stacking energy: -95.751
Base-Backbone interact. energy: -0.029
local terms energy: -92.139366
where:
bonds (distance) C4'-P energy: -12.000
bonds (distance) P-C4' energy: -13.802
flat angles C4'-P-C4' energy: -23.822
flat angles P-C4'-P energy: -14.725
tors. eta vs tors. theta energy: -27.791
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -301.340215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.340215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.837431 (E_RNA)
where:
Base-Base interactions energy: -205.374
where: short stacking energy: -81.605
Base-Backbone interact. energy: -1.767
local terms energy: -94.696285
where:
bonds (distance) C4'-P energy: -16.599
bonds (distance) P-C4' energy: -22.803
flat angles C4'-P-C4' energy: -19.924
flat angles P-C4'-P energy: -10.611
tors. eta vs tors. theta energy: -24.758
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -289.648650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.648650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.102379 (E_RNA)
where:
Base-Base interactions energy: -200.242
where: short stacking energy: -91.004
Base-Backbone interact. energy: -0.277
local terms energy: -89.583497
where:
bonds (distance) C4'-P energy: -15.879
bonds (distance) P-C4' energy: -18.417
flat angles C4'-P-C4' energy: -18.197
flat angles P-C4'-P energy: -9.497
tors. eta vs tors. theta energy: -27.594
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -295.108013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.108013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.436925 (E_RNA)
where:
Base-Base interactions energy: -199.134
where: short stacking energy: -77.793
Base-Backbone interact. energy: -0.147
local terms energy: -96.156443
where:
bonds (distance) C4'-P energy: -21.089
bonds (distance) P-C4' energy: -21.453
flat angles C4'-P-C4' energy: -21.508
flat angles P-C4'-P energy: -7.395
tors. eta vs tors. theta energy: -24.711
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -261.575274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.575274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.042707 (E_RNA)
where:
Base-Base interactions energy: -170.341
where: short stacking energy: -70.322
Base-Backbone interact. energy: -0.412
local terms energy: -91.289769
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -23.418
flat angles C4'-P-C4' energy: -16.200
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -13.204
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -356.009868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.009868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.179471 (E_RNA)
where:
Base-Base interactions energy: -258.452
where: short stacking energy: -88.408
Base-Backbone interact. energy: -0.197
local terms energy: -97.530294
where:
bonds (distance) C4'-P energy: -18.993
bonds (distance) P-C4' energy: -24.057
flat angles C4'-P-C4' energy: -21.332
flat angles P-C4'-P energy: -11.879
tors. eta vs tors. theta energy: -21.270
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -350.588853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.588853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.836996 (E_RNA)
where:
Base-Base interactions energy: -235.693
where: short stacking energy: -102.083
Base-Backbone interact. energy: -0.082
local terms energy: -115.061590
where:
bonds (distance) C4'-P energy: -20.971
bonds (distance) P-C4' energy: -25.022
flat angles C4'-P-C4' energy: -21.608
flat angles P-C4'-P energy: -18.689
tors. eta vs tors. theta energy: -28.771
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -338.549122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.549122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.783451 (E_RNA)
where:
Base-Base interactions energy: -226.653
where: short stacking energy: -103.203
Base-Backbone interact. energy: -1.248
local terms energy: -110.882665
where:
bonds (distance) C4'-P energy: -18.912
bonds (distance) P-C4' energy: -27.126
flat angles C4'-P-C4' energy: -20.378
flat angles P-C4'-P energy: -14.830
tors. eta vs tors. theta energy: -29.636
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -328.430026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.430026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.616066 (E_RNA)
where:
Base-Base interactions energy: -220.228
where: short stacking energy: -99.767
Base-Backbone interact. energy: -0.314
local terms energy: -108.074131
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -20.756
flat angles C4'-P-C4' energy: -23.804
flat angles P-C4'-P energy: -11.951
tors. eta vs tors. theta energy: -32.535
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -323.394130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.394130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.520576 (E_RNA)
where:
Base-Base interactions energy: -219.245
where: short stacking energy: -97.039
Base-Backbone interact. energy: -1.034
local terms energy: -103.241542
where:
bonds (distance) C4'-P energy: -19.189
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -23.721
flat angles P-C4'-P energy: -13.089
tors. eta vs tors. theta energy: -26.418
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -316.880040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.880040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.241057 (E_RNA)
where:
Base-Base interactions energy: -230.728
where: short stacking energy: -92.394
Base-Backbone interact. energy: -2.109
local terms energy: -84.403677
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -11.598
flat angles C4'-P-C4' energy: -20.501
flat angles P-C4'-P energy: -9.504
tors. eta vs tors. theta energy: -27.476
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -301.728070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.728070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.028340 (E_RNA)
where:
Base-Base interactions energy: -197.330
where: short stacking energy: -88.725
Base-Backbone interact. energy: -1.037
local terms energy: -103.661981
where:
bonds (distance) C4'-P energy: -20.230
bonds (distance) P-C4' energy: -21.446
flat angles C4'-P-C4' energy: -21.271
flat angles P-C4'-P energy: -15.318
tors. eta vs tors. theta energy: -25.396
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -289.644067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.644067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.209080 (E_RNA)
where:
Base-Base interactions energy: -191.969
where: short stacking energy: -72.199
Base-Backbone interact. energy: -0.695
local terms energy: -97.544629
where:
bonds (distance) C4'-P energy: -17.457
bonds (distance) P-C4' energy: -20.117
flat angles C4'-P-C4' energy: -17.795
flat angles P-C4'-P energy: -12.537
tors. eta vs tors. theta energy: -29.639
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -277.383551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.383551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.614652 (E_RNA)
where:
Base-Base interactions energy: -193.445
where: short stacking energy: -71.362
Base-Backbone interact. energy: -0.306
local terms energy: -83.863384
where:
bonds (distance) C4'-P energy: -13.208
bonds (distance) P-C4' energy: -19.298
flat angles C4'-P-C4' energy: -21.343
flat angles P-C4'-P energy: -7.928
tors. eta vs tors. theta energy: -22.087
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -261.781196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.781196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.951288 (E_RNA)
where:
Base-Base interactions energy: -189.149
where: short stacking energy: -64.348
Base-Backbone interact. energy: -0.903
local terms energy: -71.898767
where:
bonds (distance) C4'-P energy: -15.605
bonds (distance) P-C4' energy: -17.233
flat angles C4'-P-C4' energy: -18.465
flat angles P-C4'-P energy: -7.942
tors. eta vs tors. theta energy: -12.654
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -357.437762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.437762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.519692 (E_RNA)
where:
Base-Base interactions energy: -246.322
where: short stacking energy: -94.211
Base-Backbone interact. energy: -1.794
local terms energy: -109.403339
where:
bonds (distance) C4'-P energy: -23.794
bonds (distance) P-C4' energy: -24.437
flat angles C4'-P-C4' energy: -23.914
flat angles P-C4'-P energy: -15.910
tors. eta vs tors. theta energy: -21.348
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -346.595663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.595663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.946791 (E_RNA)
where:
Base-Base interactions energy: -240.454
where: short stacking energy: -109.704
Base-Backbone interact. energy: -0.098
local terms energy: -106.395677
where:
bonds (distance) C4'-P energy: -20.903
bonds (distance) P-C4' energy: -19.891
flat angles C4'-P-C4' energy: -21.607
flat angles P-C4'-P energy: -14.925
tors. eta vs tors. theta energy: -29.070
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -330.118058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.118058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.298338 (E_RNA)
where:
Base-Base interactions energy: -225.775
where: short stacking energy: -95.385
Base-Backbone interact. energy: -0.186
local terms energy: -104.337498
where:
bonds (distance) C4'-P energy: -22.921
bonds (distance) P-C4' energy: -19.285
flat angles C4'-P-C4' energy: -26.060
flat angles P-C4'-P energy: -10.131
tors. eta vs tors. theta energy: -25.940
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -331.904702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.904702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.375504 (E_RNA)
where:
Base-Base interactions energy: -214.863
where: short stacking energy: -98.900
Base-Backbone interact. energy: -0.508
local terms energy: -117.005359
where:
bonds (distance) C4'-P energy: -25.379
bonds (distance) P-C4' energy: -21.178
flat angles C4'-P-C4' energy: -20.659
flat angles P-C4'-P energy: -17.968
tors. eta vs tors. theta energy: -31.821
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -324.370672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.370672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.630870 (E_RNA)
where:
Base-Base interactions energy: -222.072
where: short stacking energy: -103.517
Base-Backbone interact. energy: -1.656
local terms energy: -100.902866
where:
bonds (distance) C4'-P energy: -12.950
bonds (distance) P-C4' energy: -23.939
flat angles C4'-P-C4' energy: -19.124
flat angles P-C4'-P energy: -15.480
tors. eta vs tors. theta energy: -29.410
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -298.601691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.601691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.815755 (E_RNA)
where:
Base-Base interactions energy: -201.088
where: short stacking energy: -72.506
Base-Backbone interact. energy: -0.408
local terms energy: -97.320086
where:
bonds (distance) C4'-P energy: -12.656
bonds (distance) P-C4' energy: -22.525
flat angles C4'-P-C4' energy: -24.359
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -20.237
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -309.679681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.679681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.006658 (E_RNA)
where:
Base-Base interactions energy: -203.236
where: short stacking energy: -96.385
Base-Backbone interact. energy: -0.016
local terms energy: -106.755155
where:
bonds (distance) C4'-P energy: -20.627
bonds (distance) P-C4' energy: -20.685
flat angles C4'-P-C4' energy: -20.868
flat angles P-C4'-P energy: -13.856
tors. eta vs tors. theta energy: -30.719
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -271.650116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.650116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.817027 (E_RNA)
where:
Base-Base interactions energy: -180.417
where: short stacking energy: -60.096
Base-Backbone interact. energy: -1.683
local terms energy: -89.717859
where:
bonds (distance) C4'-P energy: -20.802
bonds (distance) P-C4' energy: -21.793
flat angles C4'-P-C4' energy: -23.393
flat angles P-C4'-P energy: -11.525
tors. eta vs tors. theta energy: -12.205
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -288.362782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.362782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.804053 (E_RNA)
where:
Base-Base interactions energy: -185.580
where: short stacking energy: -80.301
Base-Backbone interact. energy: 0.382
local terms energy: -103.606074
where:
bonds (distance) C4'-P energy: -19.667
bonds (distance) P-C4' energy: -20.621
flat angles C4'-P-C4' energy: -21.321
flat angles P-C4'-P energy: -17.873
tors. eta vs tors. theta energy: -24.125
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -267.036106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.036106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.267343 (E_RNA)
where:
Base-Base interactions energy: -176.665
where: short stacking energy: -70.945
Base-Backbone interact. energy: -0.243
local terms energy: -90.359401
where:
bonds (distance) C4'-P energy: -16.914
bonds (distance) P-C4' energy: -20.635
flat angles C4'-P-C4' energy: -16.695
flat angles P-C4'-P energy: -12.478
tors. eta vs tors. theta energy: -23.637
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -367.403559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.403559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.541119 (E_RNA)
where:
Base-Base interactions energy: -259.020
where: short stacking energy: -100.532
Base-Backbone interact. energy: -0.101
local terms energy: -108.420378
where:
bonds (distance) C4'-P energy: -21.414
bonds (distance) P-C4' energy: -21.357
flat angles C4'-P-C4' energy: -23.628
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -26.899
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -349.986827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.986827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.070565 (E_RNA)
where:
Base-Base interactions energy: -237.573
where: short stacking energy: -104.097
Base-Backbone interact. energy: -0.087
local terms energy: -112.411113
where:
bonds (distance) C4'-P energy: -19.671
bonds (distance) P-C4' energy: -25.473
flat angles C4'-P-C4' energy: -22.220
flat angles P-C4'-P energy: -14.557
tors. eta vs tors. theta energy: -30.490
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -339.299448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.299448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.607763 (E_RNA)
where:
Base-Base interactions energy: -219.068
where: short stacking energy: -95.228
Base-Backbone interact. energy: -2.225
local terms energy: -118.315478
where:
bonds (distance) C4'-P energy: -19.539
bonds (distance) P-C4' energy: -25.438
flat angles C4'-P-C4' energy: -22.984
flat angles P-C4'-P energy: -19.412
tors. eta vs tors. theta energy: -30.943
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -325.349108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.349108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.445908 (E_RNA)
where:
Base-Base interactions energy: -222.207
where: short stacking energy: -89.072
Base-Backbone interact. energy: -0.285
local terms energy: -102.954471
where:
bonds (distance) C4'-P energy: -20.139
bonds (distance) P-C4' energy: -17.101
flat angles C4'-P-C4' energy: -19.554
flat angles P-C4'-P energy: -17.348
tors. eta vs tors. theta energy: -28.812
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -322.699035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.699035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.901273 (E_RNA)
where:
Base-Base interactions energy: -228.111
where: short stacking energy: -94.739
Base-Backbone interact. energy: -1.041
local terms energy: -93.750164
where:
bonds (distance) C4'-P energy: -20.443
bonds (distance) P-C4' energy: -15.716
flat angles C4'-P-C4' energy: -21.248
flat angles P-C4'-P energy: -14.141
tors. eta vs tors. theta energy: -22.203
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -312.769442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.769442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.912971 (E_RNA)
where:
Base-Base interactions energy: -210.706
where: short stacking energy: -85.539
Base-Backbone interact. energy: -0.585
local terms energy: -101.621871
where:
bonds (distance) C4'-P energy: -19.226
bonds (distance) P-C4' energy: -23.188
flat angles C4'-P-C4' energy: -22.226
flat angles P-C4'-P energy: -16.114
tors. eta vs tors. theta energy: -20.867
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -283.082499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.082499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.192826 (E_RNA)
where:
Base-Base interactions energy: -195.312
where: short stacking energy: -79.513
Base-Backbone interact. energy: -0.387
local terms energy: -87.494217
where:
bonds (distance) C4'-P energy: -10.520
bonds (distance) P-C4' energy: -22.176
flat angles C4'-P-C4' energy: -20.639
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -19.688
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -316.230818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.230818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.855808 (E_RNA)
where:
Base-Base interactions energy: -212.212
where: short stacking energy: -100.144
Base-Backbone interact. energy: -0.074
local terms energy: -104.570443
where:
bonds (distance) C4'-P energy: -20.411
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -19.546
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: -32.187
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -269.080605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.080605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.253640 (E_RNA)
where:
Base-Base interactions energy: -178.865
where: short stacking energy: -68.557
Base-Backbone interact. energy: -0.593
local terms energy: -89.795757
where:
bonds (distance) C4'-P energy: -21.371
bonds (distance) P-C4' energy: -15.419
flat angles C4'-P-C4' energy: -19.593
flat angles P-C4'-P energy: -14.615
tors. eta vs tors. theta energy: -18.797
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -257.978894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.978894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.708780 (E_RNA)
where:
Base-Base interactions energy: -171.227
where: short stacking energy: -67.748
Base-Backbone interact. energy: -1.126
local terms energy: -86.355236
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -12.681
flat angles P-C4'-P energy: -13.422
tors. eta vs tors. theta energy: -16.677
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -355.905686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.905686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.079182 (E_RNA)
where:
Base-Base interactions energy: -252.727
where: short stacking energy: -93.858
Base-Backbone interact. energy: -1.024
local terms energy: -102.327715
where:
bonds (distance) C4'-P energy: -13.365
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -24.571
flat angles P-C4'-P energy: -16.159
tors. eta vs tors. theta energy: -27.853
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -340.405707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.405707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.625425 (E_RNA)
where:
Base-Base interactions energy: -226.159
where: short stacking energy: -93.214
Base-Backbone interact. energy: -0.628
local terms energy: -113.838855
where:
bonds (distance) C4'-P energy: -22.966
bonds (distance) P-C4' energy: -26.865
flat angles C4'-P-C4' energy: -20.742
flat angles P-C4'-P energy: -17.848
tors. eta vs tors. theta energy: -25.418
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -348.474066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.474066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.582216 (E_RNA)
where:
Base-Base interactions energy: -236.952
where: short stacking energy: -107.470
Base-Backbone interact. energy: -0.486
local terms energy: -111.144556
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -16.947
flat angles C4'-P-C4' energy: -24.062
flat angles P-C4'-P energy: -16.012
tors. eta vs tors. theta energy: -30.981
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -320.838863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.838863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.248712 (E_RNA)
where:
Base-Base interactions energy: -220.209
where: short stacking energy: -98.972
Base-Backbone interact. energy: -0.803
local terms energy: -100.236698
where:
bonds (distance) C4'-P energy: -21.156
bonds (distance) P-C4' energy: -14.300
flat angles C4'-P-C4' energy: -20.469
flat angles P-C4'-P energy: -14.285
tors. eta vs tors. theta energy: -30.027
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -332.694076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.694076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.739779 (E_RNA)
where:
Base-Base interactions energy: -222.150
where: short stacking energy: -93.713
Base-Backbone interact. energy: -1.076
local terms energy: -109.513696
where:
bonds (distance) C4'-P energy: -22.932
bonds (distance) P-C4' energy: -19.326
flat angles C4'-P-C4' energy: -24.716
flat angles P-C4'-P energy: -11.604
tors. eta vs tors. theta energy: -30.937
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -320.583115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.583115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.644112 (E_RNA)
where:
Base-Base interactions energy: -219.104
where: short stacking energy: -90.328
Base-Backbone interact. energy: -0.239
local terms energy: -101.301431
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -23.471
flat angles C4'-P-C4' energy: -18.715
flat angles P-C4'-P energy: -14.014
tors. eta vs tors. theta energy: -22.678
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -295.607702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.607702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.874701 (E_RNA)
where:
Base-Base interactions energy: -204.419
where: short stacking energy: -82.961
Base-Backbone interact. energy: -0.416
local terms energy: -91.039650
where:
bonds (distance) C4'-P energy: -14.511
bonds (distance) P-C4' energy: -21.751
flat angles C4'-P-C4' energy: -20.387
flat angles P-C4'-P energy: -15.696
tors. eta vs tors. theta energy: -18.695
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -282.773044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.773044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.378108 (E_RNA)
where:
Base-Base interactions energy: -194.776
where: short stacking energy: -74.804
Base-Backbone interact. energy: -0.196
local terms energy: -89.406051
where:
bonds (distance) C4'-P energy: -18.164
bonds (distance) P-C4' energy: -23.207
flat angles C4'-P-C4' energy: -24.237
flat angles P-C4'-P energy: 2.632
tors. eta vs tors. theta energy: -26.430
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -294.686787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.686787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.912008 (E_RNA)
where:
Base-Base interactions energy: -194.478
where: short stacking energy: -82.435
Base-Backbone interact. energy: -0.987
local terms energy: -99.446391
where:
bonds (distance) C4'-P energy: -15.505
bonds (distance) P-C4' energy: -20.523
flat angles C4'-P-C4' energy: -24.358
flat angles P-C4'-P energy: -15.259
tors. eta vs tors. theta energy: -23.802
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -256.044511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.044511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.402210 (E_RNA)
where:
Base-Base interactions energy: -175.297
where: short stacking energy: -70.311
Base-Backbone interact. energy: -0.311
local terms energy: -80.794241
where:
bonds (distance) C4'-P energy: -19.483
bonds (distance) P-C4' energy: -16.429
flat angles C4'-P-C4' energy: -17.230
flat angles P-C4'-P energy: -12.573
tors. eta vs tors. theta energy: -15.079
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -362.375810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.375810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.471408 (E_RNA)
where:
Base-Base interactions energy: -254.556
where: short stacking energy: -93.575
Base-Backbone interact. energy: -0.387
local terms energy: -107.528601
where:
bonds (distance) C4'-P energy: -22.022
bonds (distance) P-C4' energy: -20.743
flat angles C4'-P-C4' energy: -25.372
flat angles P-C4'-P energy: -13.526
tors. eta vs tors. theta energy: -25.866
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -342.083240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.083240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.259929 (E_RNA)
where:
Base-Base interactions energy: -228.162
where: short stacking energy: -105.410
Base-Backbone interact. energy: -0.979
local terms energy: -113.118750
where:
bonds (distance) C4'-P energy: -22.127
bonds (distance) P-C4' energy: -18.527
flat angles C4'-P-C4' energy: -23.714
flat angles P-C4'-P energy: -15.399
tors. eta vs tors. theta energy: -33.352
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -335.575325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.575325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.666174 (E_RNA)
where:
Base-Base interactions energy: -229.982
where: short stacking energy: -102.548
Base-Backbone interact. energy: -0.356
local terms energy: -105.328118
where:
bonds (distance) C4'-P energy: -23.503
bonds (distance) P-C4' energy: -13.026
flat angles C4'-P-C4' energy: -23.707
flat angles P-C4'-P energy: -15.215
tors. eta vs tors. theta energy: -29.877
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -341.447814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.447814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.463979 (E_RNA)
where:
Base-Base interactions energy: -236.190
where: short stacking energy: -96.569
Base-Backbone interact. energy: -0.766
local terms energy: -104.508245
where:
bonds (distance) C4'-P energy: -17.934
bonds (distance) P-C4' energy: -20.462
flat angles C4'-P-C4' energy: -23.210
flat angles P-C4'-P energy: -17.561
tors. eta vs tors. theta energy: -25.340
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -319.049433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.049433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.264360 (E_RNA)
where:
Base-Base interactions energy: -223.955
where: short stacking energy: -89.930
Base-Backbone interact. energy: -0.419
local terms energy: -94.890220
where:
bonds (distance) C4'-P energy: -20.141
bonds (distance) P-C4' energy: -19.626
flat angles C4'-P-C4' energy: -19.418
flat angles P-C4'-P energy: -14.976
tors. eta vs tors. theta energy: -20.729
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -313.540651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.540651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.721475 (E_RNA)
where:
Base-Base interactions energy: -213.090
where: short stacking energy: -88.370
Base-Backbone interact. energy: -2.079
local terms energy: -98.552636
where:
bonds (distance) C4'-P energy: -19.992
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -20.977
flat angles P-C4'-P energy: -14.755
tors. eta vs tors. theta energy: -26.029
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -307.243172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.243172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.267933 (E_RNA)
where:
Base-Base interactions energy: -221.359
where: short stacking energy: -87.222
Base-Backbone interact. energy: -0.300
local terms energy: -85.609051
where:
bonds (distance) C4'-P energy: -16.061
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -20.365
flat angles P-C4'-P energy: -7.825
tors. eta vs tors. theta energy: -23.149
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -275.239316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.101571 (E_RNA)
where:
Base-Base interactions energy: -191.280
where: short stacking energy: -79.728
Base-Backbone interact. energy: -1.229
local terms energy: -83.592564
where:
bonds (distance) C4'-P energy: -17.257
bonds (distance) P-C4' energy: -15.177
flat angles C4'-P-C4' energy: -21.310
flat angles P-C4'-P energy: -7.991
tors. eta vs tors. theta energy: -21.856
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -272.588957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.588957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.708488 (E_RNA)
where:
Base-Base interactions energy: -180.066
where: short stacking energy: -70.842
Base-Backbone interact. energy: -1.100
local terms energy: -91.542847
where:
bonds (distance) C4'-P energy: -14.387
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -22.877
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -19.390
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -270.870751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.870751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.915105 (E_RNA)
where:
Base-Base interactions energy: -186.506
where: short stacking energy: -66.997
Base-Backbone interact. energy: -1.111
local terms energy: -83.297187
where:
bonds (distance) C4'-P energy: -11.092
bonds (distance) P-C4' energy: -21.073
flat angles C4'-P-C4' energy: -20.743
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: -17.708
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -361.614545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.614545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.091971 (E_RNA)
where:
Base-Base interactions energy: -256.572
where: short stacking energy: -92.720
Base-Backbone interact. energy: -0.940
local terms energy: -106.579440
where:
bonds (distance) C4'-P energy: -17.495
bonds (distance) P-C4' energy: -24.778
flat angles C4'-P-C4' energy: -21.003
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -27.929
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -350.962961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.962961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.294656 (E_RNA)
where:
Base-Base interactions energy: -235.245
where: short stacking energy: -112.780
Base-Backbone interact. energy: -2.185
local terms energy: -113.864682
where:
bonds (distance) C4'-P energy: -21.823
bonds (distance) P-C4' energy: -19.631
flat angles C4'-P-C4' energy: -22.709
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -35.435
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -337.637819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.637819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.306949 (E_RNA)
where:
Base-Base interactions energy: -230.210
where: short stacking energy: -104.722
Base-Backbone interact. energy: -0.310
local terms energy: -107.787097
where:
bonds (distance) C4'-P energy: -17.703
bonds (distance) P-C4' energy: -20.021
flat angles C4'-P-C4' energy: -22.661
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -28.940
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -335.456371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.456371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.545466 (E_RNA)
where:
Base-Base interactions energy: -222.526
where: short stacking energy: -102.176
Base-Backbone interact. energy: -1.058
local terms energy: -111.961865
where:
bonds (distance) C4'-P energy: -20.173
bonds (distance) P-C4' energy: -25.106
flat angles C4'-P-C4' energy: -19.171
flat angles P-C4'-P energy: -15.120
tors. eta vs tors. theta energy: -32.391
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -334.944402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.944402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.002623 (E_RNA)
where:
Base-Base interactions energy: -226.350
where: short stacking energy: -97.634
Base-Backbone interact. energy: 0.644
local terms energy: -109.296799
where:
bonds (distance) C4'-P energy: -19.388
bonds (distance) P-C4' energy: -21.096
flat angles C4'-P-C4' energy: -22.440
flat angles P-C4'-P energy: -15.803
tors. eta vs tors. theta energy: -30.569
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -289.704017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.704017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.946380 (E_RNA)
where:
Base-Base interactions energy: -199.441
where: short stacking energy: -74.147
Base-Backbone interact. energy: -0.396
local terms energy: -90.109480
where:
bonds (distance) C4'-P energy: -22.058
bonds (distance) P-C4' energy: -16.142
flat angles C4'-P-C4' energy: -20.189
flat angles P-C4'-P energy: -15.711
tors. eta vs tors. theta energy: -16.011
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -311.932160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.932160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.111486 (E_RNA)
where:
Base-Base interactions energy: -209.384
where: short stacking energy: -88.384
Base-Backbone interact. energy: -0.013
local terms energy: -102.715058
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -22.517
flat angles C4'-P-C4' energy: -21.544
flat angles P-C4'-P energy: -16.216
tors. eta vs tors. theta energy: -26.459
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -290.714663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.714663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.800931 (E_RNA)
where:
Base-Base interactions energy: -215.134
where: short stacking energy: -77.688
Base-Backbone interact. energy: -0.119
local terms energy: -75.547515
where:
bonds (distance) C4'-P energy: -16.085
bonds (distance) P-C4' energy: -12.494
flat angles C4'-P-C4' energy: -9.314
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -21.310
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -286.712373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.712373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.817908 (E_RNA)
where:
Base-Base interactions energy: -201.472
where: short stacking energy: -75.364
Base-Backbone interact. energy: -0.920
local terms energy: -84.425860
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -21.250
flat angles C4'-P-C4' energy: -13.638
flat angles P-C4'-P energy: -10.881
tors. eta vs tors. theta energy: -20.018
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -257.390047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.390047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.849556 (E_RNA)
where:
Base-Base interactions energy: -173.538
where: short stacking energy: -64.938
Base-Backbone interact. energy: -1.748
local terms energy: -82.563987
where:
bonds (distance) C4'-P energy: -20.632
bonds (distance) P-C4' energy: -12.564
flat angles C4'-P-C4' energy: -12.300
flat angles P-C4'-P energy: -12.364
tors. eta vs tors. theta energy: -24.704
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -361.800657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.800657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.010344 (E_RNA)
where:
Base-Base interactions energy: -261.454
where: short stacking energy: -93.661
Base-Backbone interact. energy: -0.310
local terms energy: -103.246554
where:
bonds (distance) C4'-P energy: -19.753
bonds (distance) P-C4' energy: -24.123
flat angles C4'-P-C4' energy: -20.680
flat angles P-C4'-P energy: -13.550
tors. eta vs tors. theta energy: -25.141
Dist. restrs. and SS energy: 3.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -351.352173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.352173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.392623 (E_RNA)
where:
Base-Base interactions energy: -229.701
where: short stacking energy: -113.113
Base-Backbone interact. energy: -1.603
local terms energy: -120.088292
where:
bonds (distance) C4'-P energy: -17.477
bonds (distance) P-C4' energy: -24.367
flat angles C4'-P-C4' energy: -22.096
flat angles P-C4'-P energy: -19.350
tors. eta vs tors. theta energy: -36.799
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -335.626198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.626198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.636431 (E_RNA)
where:
Base-Base interactions energy: -220.671
where: short stacking energy: -93.928
Base-Backbone interact. energy: -1.342
local terms energy: -113.623121
where:
bonds (distance) C4'-P energy: -20.764
bonds (distance) P-C4' energy: -23.694
flat angles C4'-P-C4' energy: -23.719
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -27.861
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -334.173661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.173661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.217119 (E_RNA)
where:
Base-Base interactions energy: -221.026
where: short stacking energy: -102.327
Base-Backbone interact. energy: -0.502
local terms energy: -112.688879
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -19.733
flat angles C4'-P-C4' energy: -23.776
flat angles P-C4'-P energy: -10.904
tors. eta vs tors. theta energy: -33.414
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -335.944308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.944308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.963076 (E_RNA)
where:
Base-Base interactions energy: -229.728
where: short stacking energy: -93.203
Base-Backbone interact. energy: -1.540
local terms energy: -104.694488
where:
bonds (distance) C4'-P energy: -18.793
bonds (distance) P-C4' energy: -22.449
flat angles C4'-P-C4' energy: -23.279
flat angles P-C4'-P energy: -14.926
tors. eta vs tors. theta energy: -25.247
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -295.742076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.742076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.829303 (E_RNA)
where:
Base-Base interactions energy: -206.523
where: short stacking energy: -80.797
Base-Backbone interact. energy: 2.071
local terms energy: -91.377467
where:
bonds (distance) C4'-P energy: -17.096
bonds (distance) P-C4' energy: -20.442
flat angles C4'-P-C4' energy: -17.777
flat angles P-C4'-P energy: -14.202
tors. eta vs tors. theta energy: -21.860
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -299.599935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.599935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.687821 (E_RNA)
where:
Base-Base interactions energy: -207.791
where: short stacking energy: -76.497
Base-Backbone interact. energy: -1.907
local terms energy: -89.989277
where:
bonds (distance) C4'-P energy: -17.138
bonds (distance) P-C4' energy: -23.492
flat angles C4'-P-C4' energy: -21.067
flat angles P-C4'-P energy: -12.513
tors. eta vs tors. theta energy: -15.779
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -302.895136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.895136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.388299 (E_RNA)
where:
Base-Base interactions energy: -204.507
where: short stacking energy: -79.776
Base-Backbone interact. energy: -0.132
local terms energy: -98.748662
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -21.117
flat angles P-C4'-P energy: -12.765
tors. eta vs tors. theta energy: -26.879
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -299.182859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.182859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.475496 (E_RNA)
where:
Base-Base interactions energy: -207.950
where: short stacking energy: -87.037
Base-Backbone interact. energy: -0.778
local terms energy: -90.747116
where:
bonds (distance) C4'-P energy: -14.363
bonds (distance) P-C4' energy: -20.462
flat angles C4'-P-C4' energy: -19.283
flat angles P-C4'-P energy: -10.629
tors. eta vs tors. theta energy: -26.011
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -250.969221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.969221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.359647 (E_RNA)
where:
Base-Base interactions energy: -163.631
where: short stacking energy: -73.080
Base-Backbone interact. energy: -0.573
local terms energy: -87.155246
where:
bonds (distance) C4'-P energy: -17.334
bonds (distance) P-C4' energy: -15.765
flat angles C4'-P-C4' energy: -19.003
flat angles P-C4'-P energy: -17.519
tors. eta vs tors. theta energy: -17.534
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -372.700405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.700405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.117876 (E_RNA)
where:
Base-Base interactions energy: -257.128
where: short stacking energy: -96.107
Base-Backbone interact. energy: -0.616
local terms energy: -116.373931
where:
bonds (distance) C4'-P energy: -22.163
bonds (distance) P-C4' energy: -22.058
flat angles C4'-P-C4' energy: -24.968
flat angles P-C4'-P energy: -15.552
tors. eta vs tors. theta energy: -31.633
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -346.577679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.577679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.733119 (E_RNA)
where:
Base-Base interactions energy: -235.853
where: short stacking energy: -108.303
Base-Backbone interact. energy: -0.920
local terms energy: -109.959715
where:
bonds (distance) C4'-P energy: -19.895
bonds (distance) P-C4' energy: -19.818
flat angles C4'-P-C4' energy: -21.402
flat angles P-C4'-P energy: -17.415
tors. eta vs tors. theta energy: -31.431
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -336.245866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.245866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.416989 (E_RNA)
where:
Base-Base interactions energy: -224.291
where: short stacking energy: -101.973
Base-Backbone interact. energy: -0.194
local terms energy: -111.931741
where:
bonds (distance) C4'-P energy: -22.369
bonds (distance) P-C4' energy: -22.373
flat angles C4'-P-C4' energy: -22.296
flat angles P-C4'-P energy: -13.084
tors. eta vs tors. theta energy: -31.809
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -336.640519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.640519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.764731 (E_RNA)
where:
Base-Base interactions energy: -236.948
where: short stacking energy: -99.487
Base-Backbone interact. energy: 0.563
local terms energy: -100.380306
where:
bonds (distance) C4'-P energy: -13.786
bonds (distance) P-C4' energy: -20.701
flat angles C4'-P-C4' energy: -24.370
flat angles P-C4'-P energy: -16.861
tors. eta vs tors. theta energy: -24.662
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -317.621142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.621142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.813967 (E_RNA)
where:
Base-Base interactions energy: -211.420
where: short stacking energy: -97.146
Base-Backbone interact. energy: -0.001
local terms energy: -106.392902
where:
bonds (distance) C4'-P energy: -16.093
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -23.286
flat angles P-C4'-P energy: -15.234
tors. eta vs tors. theta energy: -29.353
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -300.110653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.110653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.378499 (E_RNA)
where:
Base-Base interactions energy: -212.957
where: short stacking energy: -86.810
Base-Backbone interact. energy: -0.438
local terms energy: -86.982872
where:
bonds (distance) C4'-P energy: -19.754
bonds (distance) P-C4' energy: -12.221
flat angles C4'-P-C4' energy: -21.105
flat angles P-C4'-P energy: -14.776
tors. eta vs tors. theta energy: -19.127
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -283.241742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.241742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.823341 (E_RNA)
where:
Base-Base interactions energy: -188.356
where: short stacking energy: -71.407
Base-Backbone interact. energy: -1.287
local terms energy: -94.179690
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -24.175
flat angles P-C4'-P energy: -10.973
tors. eta vs tors. theta energy: -17.513
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -302.616312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.616312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.033178 (E_RNA)
where:
Base-Base interactions energy: -203.949
where: short stacking energy: -90.451
Base-Backbone interact. energy: -0.492
local terms energy: -98.592551
where:
bonds (distance) C4'-P energy: -17.596
bonds (distance) P-C4' energy: -19.139
flat angles C4'-P-C4' energy: -18.459
flat angles P-C4'-P energy: -14.227
tors. eta vs tors. theta energy: -29.173
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -270.145093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.145093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.040291 (E_RNA)
where:
Base-Base interactions energy: -174.272
where: short stacking energy: -69.937
Base-Backbone interact. energy: -1.080
local terms energy: -95.688108
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -22.365
flat angles C4'-P-C4' energy: -19.312
flat angles P-C4'-P energy: -15.582
tors. eta vs tors. theta energy: -18.630
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -275.308582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.308582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.520943 (E_RNA)
where:
Base-Base interactions energy: -183.025
where: short stacking energy: -70.684
Base-Backbone interact. energy: -0.202
local terms energy: -92.293550
where:
bonds (distance) C4'-P energy: -23.033
bonds (distance) P-C4' energy: -21.909
flat angles C4'-P-C4' energy: -15.811
flat angles P-C4'-P energy: -7.894
tors. eta vs tors. theta energy: -23.646
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -357.054677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.054677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.178181 (E_RNA)
where:
Base-Base interactions energy: -238.468
where: short stacking energy: -112.305
Base-Backbone interact. energy: -0.350
local terms energy: -118.359516
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -20.893
flat angles C4'-P-C4' energy: -20.057
flat angles P-C4'-P energy: -18.647
tors. eta vs tors. theta energy: -33.696
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -353.910159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.910159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.137463 (E_RNA)
where:
Base-Base interactions energy: -255.881
where: short stacking energy: -92.294
Base-Backbone interact. energy: -0.932
local terms energy: -97.324186
where:
bonds (distance) C4'-P energy: -19.939
bonds (distance) P-C4' energy: -17.185
flat angles C4'-P-C4' energy: -17.624
flat angles P-C4'-P energy: -14.198
tors. eta vs tors. theta energy: -28.378
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -343.868980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.868980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.930545 (E_RNA)
where:
Base-Base interactions energy: -229.547
where: short stacking energy: -105.181
Base-Backbone interact. energy: -0.394
local terms energy: -113.989689
where:
bonds (distance) C4'-P energy: -21.740
bonds (distance) P-C4' energy: -17.072
flat angles C4'-P-C4' energy: -24.587
flat angles P-C4'-P energy: -16.782
tors. eta vs tors. theta energy: -33.809
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -347.250441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.250441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.303982 (E_RNA)
where:
Base-Base interactions energy: -237.724
where: short stacking energy: -97.702
Base-Backbone interact. energy: -0.003
local terms energy: -109.577456
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -23.653
flat angles P-C4'-P energy: -18.275
tors. eta vs tors. theta energy: -30.012
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -324.640430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.640430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.695638 (E_RNA)
where:
Base-Base interactions energy: -228.938
where: short stacking energy: -86.111
Base-Backbone interact. energy: -0.978
local terms energy: -94.780345
where:
bonds (distance) C4'-P energy: -18.512
bonds (distance) P-C4' energy: -16.422
flat angles C4'-P-C4' energy: -22.543
flat angles P-C4'-P energy: -14.538
tors. eta vs tors. theta energy: -22.765
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -311.763165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.763165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.952212 (E_RNA)
where:
Base-Base interactions energy: -205.194
where: short stacking energy: -95.857
Base-Backbone interact. energy: -0.040
local terms energy: -106.718171
where:
bonds (distance) C4'-P energy: -21.315
bonds (distance) P-C4' energy: -16.639
flat angles C4'-P-C4' energy: -23.172
flat angles P-C4'-P energy: -17.636
tors. eta vs tors. theta energy: -27.956
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -309.804210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.804210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.885159 (E_RNA)
where:
Base-Base interactions energy: -210.712
where: short stacking energy: -96.941
Base-Backbone interact. energy: -0.610
local terms energy: -98.563225
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -18.887
flat angles P-C4'-P energy: -14.656
tors. eta vs tors. theta energy: -28.280
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -280.944543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.944543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.711498 (E_RNA)
where:
Base-Base interactions energy: -193.217
where: short stacking energy: -84.546
Base-Backbone interact. energy: -0.010
local terms energy: -88.485039
where:
bonds (distance) C4'-P energy: -18.976
bonds (distance) P-C4' energy: -14.329
flat angles C4'-P-C4' energy: -17.040
flat angles P-C4'-P energy: -14.070
tors. eta vs tors. theta energy: -24.070
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -273.076917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.076917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.145754 (E_RNA)
where:
Base-Base interactions energy: -182.777
where: short stacking energy: -69.702
Base-Backbone interact. energy: -0.656
local terms energy: -89.712235
where:
bonds (distance) C4'-P energy: -13.456
bonds (distance) P-C4' energy: -14.441
flat angles C4'-P-C4' energy: -22.162
flat angles P-C4'-P energy: -16.803
tors. eta vs tors. theta energy: -22.850
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -247.589031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.589031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.921012 (E_RNA)
where:
Base-Base interactions energy: -169.824
where: short stacking energy: -67.647
Base-Backbone interact. energy: 0.543
local terms energy: -80.639999
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -21.704
flat angles C4'-P-C4' energy: -8.892
flat angles P-C4'-P energy: -12.797
tors. eta vs tors. theta energy: -19.696
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -354.206901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.206901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.311292 (E_RNA)
where:
Base-Base interactions energy: -238.111
where: short stacking energy: -113.402
Base-Backbone interact. energy: -0.033
local terms energy: -116.168155
where:
bonds (distance) C4'-P energy: -20.551
bonds (distance) P-C4' energy: -22.180
flat angles C4'-P-C4' energy: -23.061
flat angles P-C4'-P energy: -16.988
tors. eta vs tors. theta energy: -33.388
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -354.805982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.805982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.079861 (E_RNA)
where:
Base-Base interactions energy: -245.801
where: short stacking energy: -99.490
Base-Backbone interact. energy: -0.210
local terms energy: -109.068569
where:
bonds (distance) C4'-P energy: -24.845
bonds (distance) P-C4' energy: -22.115
flat angles C4'-P-C4' energy: -22.942
flat angles P-C4'-P energy: -16.890
tors. eta vs tors. theta energy: -22.278
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -336.438228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.438228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.807100 (E_RNA)
where:
Base-Base interactions energy: -227.716
where: short stacking energy: -100.178
Base-Backbone interact. energy: -0.461
local terms energy: -108.630394
where:
bonds (distance) C4'-P energy: -20.146
bonds (distance) P-C4' energy: -21.633
flat angles C4'-P-C4' energy: -23.189
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: -30.727
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -335.643786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.643786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.643786 (E_RNA)
where:
Base-Base interactions energy: -228.511
where: short stacking energy: -96.043
Base-Backbone interact. energy: -0.847
local terms energy: -106.285735
where:
bonds (distance) C4'-P energy: -19.719
bonds (distance) P-C4' energy: -22.012
flat angles C4'-P-C4' energy: -22.387
flat angles P-C4'-P energy: -16.048
tors. eta vs tors. theta energy: -26.119
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -314.130268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.130268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.415350 (E_RNA)
where:
Base-Base interactions energy: -220.302
where: short stacking energy: -80.817
Base-Backbone interact. energy: -0.148
local terms energy: -93.965679
where:
bonds (distance) C4'-P energy: -21.161
bonds (distance) P-C4' energy: -18.901
flat angles C4'-P-C4' energy: -19.614
flat angles P-C4'-P energy: -16.609
tors. eta vs tors. theta energy: -17.681
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -320.484788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.484788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.596501 (E_RNA)
where:
Base-Base interactions energy: -214.513
where: short stacking energy: -97.871
Base-Backbone interact. energy: -1.098
local terms energy: -104.985738
where:
bonds (distance) C4'-P energy: -21.691
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -19.236
flat angles P-C4'-P energy: -15.430
tors. eta vs tors. theta energy: -29.290
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -300.772707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.772707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.782204 (E_RNA)
where:
Base-Base interactions energy: -198.743
where: short stacking energy: -87.906
Base-Backbone interact. energy: -0.847
local terms energy: -101.192835
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -16.298
flat angles C4'-P-C4' energy: -25.019
flat angles P-C4'-P energy: -14.851
tors. eta vs tors. theta energy: -24.176
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -291.375332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.375332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.857921 (E_RNA)
where:
Base-Base interactions energy: -186.117
where: short stacking energy: -79.998
Base-Backbone interact. energy: 1.438
local terms energy: -107.179128
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -22.829
flat angles C4'-P-C4' energy: -24.712
flat angles P-C4'-P energy: -18.687
tors. eta vs tors. theta energy: -25.710
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -267.505472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.505472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.085041 (E_RNA)
where:
Base-Base interactions energy: -184.167
where: short stacking energy: -72.418
Base-Backbone interact. energy: -0.100
local terms energy: -83.817829
where:
bonds (distance) C4'-P energy: -20.256
bonds (distance) P-C4' energy: -17.357
flat angles C4'-P-C4' energy: -16.499
flat angles P-C4'-P energy: -9.972
tors. eta vs tors. theta energy: -19.733
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -258.342504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.342504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.803452 (E_RNA)
where:
Base-Base interactions energy: -179.968
where: short stacking energy: -77.244
Base-Backbone interact. energy: -0.718
local terms energy: -79.117959
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -12.073
flat angles C4'-P-C4' energy: -19.302
flat angles P-C4'-P energy: -12.372
tors. eta vs tors. theta energy: -19.829
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -354.205554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.205554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.520785 (E_RNA)
where:
Base-Base interactions energy: -235.334
where: short stacking energy: -113.776
Base-Backbone interact. energy: -0.251
local terms energy: -118.936410
where:
bonds (distance) C4'-P energy: -22.490
bonds (distance) P-C4' energy: -21.221
flat angles C4'-P-C4' energy: -26.537
flat angles P-C4'-P energy: -13.938
tors. eta vs tors. theta energy: -34.750
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -366.449800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.449800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.657254 (E_RNA)
where:
Base-Base interactions energy: -264.009
where: short stacking energy: -104.107
Base-Backbone interact. energy: -0.576
local terms energy: -102.072367
where:
bonds (distance) C4'-P energy: -18.772
bonds (distance) P-C4' energy: -19.315
flat angles C4'-P-C4' energy: -23.288
flat angles P-C4'-P energy: -11.368
tors. eta vs tors. theta energy: -29.329
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -331.213115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.213115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.399068 (E_RNA)
where:
Base-Base interactions energy: -236.926
where: short stacking energy: -96.150
Base-Backbone interact. energy: -0.565
local terms energy: -93.908016
where:
bonds (distance) C4'-P energy: -13.588
bonds (distance) P-C4' energy: -16.376
flat angles C4'-P-C4' energy: -22.379
flat angles P-C4'-P energy: -16.177
tors. eta vs tors. theta energy: -25.388
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -331.213025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.213025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.395963 (E_RNA)
where:
Base-Base interactions energy: -230.057
where: short stacking energy: -101.900
Base-Backbone interact. energy: -0.204
local terms energy: -101.134614
where:
bonds (distance) C4'-P energy: -18.507
bonds (distance) P-C4' energy: -21.290
flat angles C4'-P-C4' energy: -22.982
flat angles P-C4'-P energy: -9.821
tors. eta vs tors. theta energy: -28.534
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -301.747193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.747193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.824085 (E_RNA)
where:
Base-Base interactions energy: -205.336
where: short stacking energy: -73.109
Base-Backbone interact. energy: -0.785
local terms energy: -95.702209
where:
bonds (distance) C4'-P energy: -22.810
bonds (distance) P-C4' energy: -19.876
flat angles C4'-P-C4' energy: -20.096
flat angles P-C4'-P energy: -16.417
tors. eta vs tors. theta energy: -16.504
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -292.480652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.480652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.593763 (E_RNA)
where:
Base-Base interactions energy: -209.492
where: short stacking energy: -71.712
Base-Backbone interact. energy: -0.758
local terms energy: -82.343516
where:
bonds (distance) C4'-P energy: -20.723
bonds (distance) P-C4' energy: -15.723
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -12.006
tors. eta vs tors. theta energy: -16.271
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -314.169956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.169956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.381004 (E_RNA)
where:
Base-Base interactions energy: -209.523
where: short stacking energy: -90.333
Base-Backbone interact. energy: 0.960
local terms energy: -105.817454
where:
bonds (distance) C4'-P energy: -21.728
bonds (distance) P-C4' energy: -16.760
flat angles C4'-P-C4' energy: -18.369
flat angles P-C4'-P energy: -18.069
tors. eta vs tors. theta energy: -30.892
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -282.219895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.219895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.665602 (E_RNA)
where:
Base-Base interactions energy: -194.609
where: short stacking energy: -71.683
Base-Backbone interact. energy: -0.659
local terms energy: -87.397429
where:
bonds (distance) C4'-P energy: -20.622
bonds (distance) P-C4' energy: -17.830
flat angles C4'-P-C4' energy: -15.956
flat angles P-C4'-P energy: -13.837
tors. eta vs tors. theta energy: -19.152
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -274.835930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.835930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.082556 (E_RNA)
where:
Base-Base interactions energy: -194.138
where: short stacking energy: -76.262
Base-Backbone interact. energy: -2.258
local terms energy: -78.686607
where:
bonds (distance) C4'-P energy: -14.302
bonds (distance) P-C4' energy: -13.800
flat angles C4'-P-C4' energy: -15.141
flat angles P-C4'-P energy: -12.611
tors. eta vs tors. theta energy: -22.832
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -270.777173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.777173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.202432 (E_RNA)
where:
Base-Base interactions energy: -191.817
where: short stacking energy: -77.990
Base-Backbone interact. energy: 0.981
local terms energy: -80.366987
where:
bonds (distance) C4'-P energy: -14.391
bonds (distance) P-C4' energy: -14.370
flat angles C4'-P-C4' energy: -20.918
flat angles P-C4'-P energy: -12.724
tors. eta vs tors. theta energy: -17.963
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -355.376716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.376716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.535974 (E_RNA)
where:
Base-Base interactions energy: -243.255
where: short stacking energy: -105.412
Base-Backbone interact. energy: -0.770
local terms energy: -111.510932
where:
bonds (distance) C4'-P energy: -19.356
bonds (distance) P-C4' energy: -21.911
flat angles C4'-P-C4' energy: -21.679
flat angles P-C4'-P energy: -16.934
tors. eta vs tors. theta energy: -31.631
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -361.433469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.433469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.677608 (E_RNA)
where:
Base-Base interactions energy: -252.894
where: short stacking energy: -90.129
Base-Backbone interact. energy: -1.031
local terms energy: -107.752068
where:
bonds (distance) C4'-P energy: -20.461
bonds (distance) P-C4' energy: -20.229
flat angles C4'-P-C4' energy: -23.654
flat angles P-C4'-P energy: -18.910
tors. eta vs tors. theta energy: -24.498
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -331.287205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.287205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.457841 (E_RNA)
where:
Base-Base interactions energy: -232.396
where: short stacking energy: -93.076
Base-Backbone interact. energy: 1.220
local terms energy: -100.281425
where:
bonds (distance) C4'-P energy: -14.133
bonds (distance) P-C4' energy: -21.013
flat angles C4'-P-C4' energy: -20.482
flat angles P-C4'-P energy: -17.217
tors. eta vs tors. theta energy: -27.437
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -330.251893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.251893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.455196 (E_RNA)
where:
Base-Base interactions energy: -224.040
where: short stacking energy: -87.843
Base-Backbone interact. energy: -1.177
local terms energy: -105.238254
where:
bonds (distance) C4'-P energy: -20.735
bonds (distance) P-C4' energy: -20.033
flat angles C4'-P-C4' energy: -20.044
flat angles P-C4'-P energy: -19.183
tors. eta vs tors. theta energy: -25.244
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -309.382214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.382214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.596591 (E_RNA)
where:
Base-Base interactions energy: -207.601
where: short stacking energy: -88.552
Base-Backbone interact. energy: -1.002
local terms energy: -100.993302
where:
bonds (distance) C4'-P energy: -20.474
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -24.269
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -21.080
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -323.878907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.878907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.996308 (E_RNA)
where:
Base-Base interactions energy: -225.289
where: short stacking energy: -106.105
Base-Backbone interact. energy: -0.001
local terms energy: -98.706648
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -15.565
flat angles C4'-P-C4' energy: -21.893
flat angles P-C4'-P energy: -14.114
tors. eta vs tors. theta energy: -31.562
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -279.455033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.455033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.539176 (E_RNA)
where:
Base-Base interactions energy: -189.072
where: short stacking energy: -83.143
Base-Backbone interact. energy: -0.153
local terms energy: -90.314408
where:
bonds (distance) C4'-P energy: -18.610
bonds (distance) P-C4' energy: -18.724
flat angles C4'-P-C4' energy: -12.086
flat angles P-C4'-P energy: -16.484
tors. eta vs tors. theta energy: -24.411
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -285.930337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.930337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.342283 (E_RNA)
where:
Base-Base interactions energy: -190.471
where: short stacking energy: -79.301
Base-Backbone interact. energy: -0.290
local terms energy: -95.581561
where:
bonds (distance) C4'-P energy: -20.225
bonds (distance) P-C4' energy: -16.432
flat angles C4'-P-C4' energy: -25.835
flat angles P-C4'-P energy: -13.796
tors. eta vs tors. theta energy: -19.294
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -278.013890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.013890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.161626 (E_RNA)
where:
Base-Base interactions energy: -190.893
where: short stacking energy: -71.503
Base-Backbone interact. energy: -0.087
local terms energy: -87.181080
where:
bonds (distance) C4'-P energy: -20.251
bonds (distance) P-C4' energy: -22.159
flat angles C4'-P-C4' energy: -18.154
flat angles P-C4'-P energy: -9.623
tors. eta vs tors. theta energy: -16.995
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -271.063200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.063200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.313849 (E_RNA)
where:
Base-Base interactions energy: -180.874
where: short stacking energy: -63.005
Base-Backbone interact. energy: -0.833
local terms energy: -89.607600
where:
bonds (distance) C4'-P energy: -12.567
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -24.075
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -22.767
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -367.278558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.278558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.634891 (E_RNA)
where:
Base-Base interactions energy: -257.287
where: short stacking energy: -98.535
Base-Backbone interact. energy: 0.517
local terms energy: -110.864826
where:
bonds (distance) C4'-P energy: -19.795
bonds (distance) P-C4' energy: -22.341
flat angles C4'-P-C4' energy: -24.186
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -30.879
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -353.215492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.215492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.543470 (E_RNA)
where:
Base-Base interactions energy: -234.604
where: short stacking energy: -112.809
Base-Backbone interact. energy: -0.503
local terms energy: -118.436524
where:
bonds (distance) C4'-P energy: -20.514
bonds (distance) P-C4' energy: -22.127
flat angles C4'-P-C4' energy: -23.000
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -32.713
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -336.184671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.184671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.314567 (E_RNA)
where:
Base-Base interactions energy: -233.668
where: short stacking energy: -99.276
Base-Backbone interact. energy: -1.232
local terms energy: -101.414961
where:
bonds (distance) C4'-P energy: -23.516
bonds (distance) P-C4' energy: -20.436
flat angles C4'-P-C4' energy: -20.077
flat angles P-C4'-P energy: -12.244
tors. eta vs tors. theta energy: -25.141
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -330.275995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.275995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.517904 (E_RNA)
where:
Base-Base interactions energy: -221.676
where: short stacking energy: -96.346
Base-Backbone interact. energy: -0.071
local terms energy: -108.770757
where:
bonds (distance) C4'-P energy: -21.054
bonds (distance) P-C4' energy: -22.777
flat angles C4'-P-C4' energy: -21.969
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -26.633
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -311.081965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.081965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.254499 (E_RNA)
where:
Base-Base interactions energy: -215.721
where: short stacking energy: -92.275
Base-Backbone interact. energy: -0.639
local terms energy: -94.894809
where:
bonds (distance) C4'-P energy: -23.097
bonds (distance) P-C4' energy: -12.745
flat angles C4'-P-C4' energy: -22.213
flat angles P-C4'-P energy: -15.857
tors. eta vs tors. theta energy: -20.984
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -318.121355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.121355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.578082 (E_RNA)
where:
Base-Base interactions energy: -212.986
where: short stacking energy: -95.093
Base-Backbone interact. energy: -0.014
local terms energy: -105.577453
where:
bonds (distance) C4'-P energy: -16.993
bonds (distance) P-C4' energy: -18.888
flat angles C4'-P-C4' energy: -23.416
flat angles P-C4'-P energy: -12.611
tors. eta vs tors. theta energy: -33.670
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -315.294410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.294410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.914933 (E_RNA)
where:
Base-Base interactions energy: -214.847
where: short stacking energy: -98.489
Base-Backbone interact. energy: -0.008
local terms energy: -101.059675
where:
bonds (distance) C4'-P energy: -12.102
bonds (distance) P-C4' energy: -22.243
flat angles C4'-P-C4' energy: -18.859
flat angles P-C4'-P energy: -15.537
tors. eta vs tors. theta energy: -32.319
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -275.654691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.654691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.025477 (E_RNA)
where:
Base-Base interactions energy: -182.541
where: short stacking energy: -69.990
Base-Backbone interact. energy: -0.467
local terms energy: -93.016993
where:
bonds (distance) C4'-P energy: -18.417
bonds (distance) P-C4' energy: -22.166
flat angles C4'-P-C4' energy: -19.849
flat angles P-C4'-P energy: -16.822
tors. eta vs tors. theta energy: -15.764
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -287.564174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.564174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.837307 (E_RNA)
where:
Base-Base interactions energy: -193.279
where: short stacking energy: -80.368
Base-Backbone interact. energy: -0.394
local terms energy: -94.164804
where:
bonds (distance) C4'-P energy: -17.253
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -20.185
flat angles P-C4'-P energy: -11.983
tors. eta vs tors. theta energy: -22.776
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -262.366835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.366835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.158738 (E_RNA)
where:
Base-Base interactions energy: -169.605
where: short stacking energy: -78.666
Base-Backbone interact. energy: 0.659
local terms energy: -95.212056
where:
bonds (distance) C4'-P energy: -17.500
bonds (distance) P-C4' energy: -21.403
flat angles C4'-P-C4' energy: -19.172
flat angles P-C4'-P energy: -15.298
tors. eta vs tors. theta energy: -21.839
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -369.013008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.013008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.142990 (E_RNA)
where:
Base-Base interactions energy: -268.528
where: short stacking energy: -98.877
Base-Backbone interact. energy: -0.229
local terms energy: -100.386107
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -14.770
flat angles C4'-P-C4' energy: -26.285
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -24.410
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -351.448755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.448755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.466145 (E_RNA)
where:
Base-Base interactions energy: -240.028
where: short stacking energy: -108.128
Base-Backbone interact. energy: -1.848
local terms energy: -109.589684
where:
bonds (distance) C4'-P energy: -20.589
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -22.348
flat angles P-C4'-P energy: -18.041
tors. eta vs tors. theta energy: -28.567
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -337.324249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.324249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.750985 (E_RNA)
where:
Base-Base interactions energy: -225.644
where: short stacking energy: -106.402
Base-Backbone interact. energy: 0.071
local terms energy: -112.177768
where:
bonds (distance) C4'-P energy: -18.213
bonds (distance) P-C4' energy: -24.121
flat angles C4'-P-C4' energy: -18.402
flat angles P-C4'-P energy: -17.358
tors. eta vs tors. theta energy: -34.084
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -319.631450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.631450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.798415 (E_RNA)
where:
Base-Base interactions energy: -213.966
where: short stacking energy: -91.765
Base-Backbone interact. energy: 0.315
local terms energy: -106.147219
where:
bonds (distance) C4'-P energy: -18.879
bonds (distance) P-C4' energy: -21.202
flat angles C4'-P-C4' energy: -23.164
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: -24.309
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -319.404449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.404449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.408970 (E_RNA)
where:
Base-Base interactions energy: -223.083
where: short stacking energy: -91.991
Base-Backbone interact. energy: 0.088
local terms energy: -96.413664
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -14.685
flat angles C4'-P-C4' energy: -23.838
flat angles P-C4'-P energy: -15.956
tors. eta vs tors. theta energy: -20.680
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -312.308245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.308245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.764224 (E_RNA)
where:
Base-Base interactions energy: -202.191
where: short stacking energy: -89.414
Base-Backbone interact. energy: -1.187
local terms energy: -109.386906
where:
bonds (distance) C4'-P energy: -21.252
bonds (distance) P-C4' energy: -21.301
flat angles C4'-P-C4' energy: -23.223
flat angles P-C4'-P energy: -14.686
tors. eta vs tors. theta energy: -28.925
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -314.308481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.308481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.721206 (E_RNA)
where:
Base-Base interactions energy: -222.563
where: short stacking energy: -94.440
Base-Backbone interact. energy: -0.657
local terms energy: -91.501023
where:
bonds (distance) C4'-P energy: -11.965
bonds (distance) P-C4' energy: -20.037
flat angles C4'-P-C4' energy: -18.577
flat angles P-C4'-P energy: -14.559
tors. eta vs tors. theta energy: -26.363
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -307.151144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.151144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.242117 (E_RNA)
where:
Base-Base interactions energy: -211.907
where: short stacking energy: -86.623
Base-Backbone interact. energy: 0.491
local terms energy: -95.826087
where:
bonds (distance) C4'-P energy: -15.548
bonds (distance) P-C4' energy: -21.562
flat angles C4'-P-C4' energy: -23.187
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -24.894
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -263.523004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.523004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.026614 (E_RNA)
where:
Base-Base interactions energy: -172.082
where: short stacking energy: -70.125
Base-Backbone interact. energy: -1.003
local terms energy: -90.941769
where:
bonds (distance) C4'-P energy: -20.795
bonds (distance) P-C4' energy: -18.672
flat angles C4'-P-C4' energy: -17.060
flat angles P-C4'-P energy: -13.639
tors. eta vs tors. theta energy: -20.775
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -291.939762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.939762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.252614 (E_RNA)
where:
Base-Base interactions energy: -196.529
where: short stacking energy: -84.888
Base-Backbone interact. energy: -1.131
local terms energy: -94.592515
where:
bonds (distance) C4'-P energy: -20.759
bonds (distance) P-C4' energy: -15.304
flat angles C4'-P-C4' energy: -17.032
flat angles P-C4'-P energy: -17.196
tors. eta vs tors. theta energy: -24.301
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -368.105988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.105988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.311274 (E_RNA)
where:
Base-Base interactions energy: -259.663
where: short stacking energy: -102.608
Base-Backbone interact. energy: -1.845
local terms energy: -106.803025
where:
bonds (distance) C4'-P energy: -19.240
bonds (distance) P-C4' energy: -17.884
flat angles C4'-P-C4' energy: -25.118
flat angles P-C4'-P energy: -14.496
tors. eta vs tors. theta energy: -30.065
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -342.992207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.992207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.041174 (E_RNA)
where:
Base-Base interactions energy: -232.095
where: short stacking energy: -103.199
Base-Backbone interact. energy: -0.917
local terms energy: -110.029245
where:
bonds (distance) C4'-P energy: -21.697
bonds (distance) P-C4' energy: -23.148
flat angles C4'-P-C4' energy: -21.538
flat angles P-C4'-P energy: -16.691
tors. eta vs tors. theta energy: -26.956
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -328.332583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.332583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.455104 (E_RNA)
where:
Base-Base interactions energy: -226.387
where: short stacking energy: -105.921
Base-Backbone interact. energy: -0.936
local terms energy: -101.132477
where:
bonds (distance) C4'-P energy: -14.792
bonds (distance) P-C4' energy: -19.439
flat angles C4'-P-C4' energy: -21.078
flat angles P-C4'-P energy: -15.541
tors. eta vs tors. theta energy: -30.281
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -323.227286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.227286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.272052 (E_RNA)
where:
Base-Base interactions energy: -224.077
where: short stacking energy: -105.837
Base-Backbone interact. energy: -0.492
local terms energy: -98.703457
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -21.772
flat angles C4'-P-C4' energy: -22.038
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -26.831
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -322.771757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.771757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.125043 (E_RNA)
where:
Base-Base interactions energy: -230.255
where: short stacking energy: -101.025
Base-Backbone interact. energy: -1.140
local terms energy: -91.730761
where:
bonds (distance) C4'-P energy: -17.343
bonds (distance) P-C4' energy: -18.063
flat angles C4'-P-C4' energy: -17.579
flat angles P-C4'-P energy: -13.574
tors. eta vs tors. theta energy: -25.171
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -316.366982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.366982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.426859 (E_RNA)
where:
Base-Base interactions energy: -219.262
where: short stacking energy: -87.196
Base-Backbone interact. energy: -0.461
local terms energy: -96.704512
where:
bonds (distance) C4'-P energy: -16.294
bonds (distance) P-C4' energy: -22.896
flat angles C4'-P-C4' energy: -22.794
flat angles P-C4'-P energy: -14.538
tors. eta vs tors. theta energy: -20.182
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -298.044324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.044324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.136768 (E_RNA)
where:
Base-Base interactions energy: -212.722
where: short stacking energy: -91.883
Base-Backbone interact. energy: -0.129
local terms energy: -85.285396
where:
bonds (distance) C4'-P energy: -16.089
bonds (distance) P-C4' energy: -15.672
flat angles C4'-P-C4' energy: -16.353
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -25.496
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -308.903871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.903871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.002359 (E_RNA)
where:
Base-Base interactions energy: -208.826
where: short stacking energy: -85.308
Base-Backbone interact. energy: -0.110
local terms energy: -100.066467
where:
bonds (distance) C4'-P energy: -19.847
bonds (distance) P-C4' energy: -17.920
flat angles C4'-P-C4' energy: -19.777
flat angles P-C4'-P energy: -17.142
tors. eta vs tors. theta energy: -25.380
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -268.320446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.320446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.360018 (E_RNA)
where:
Base-Base interactions energy: -185.902
where: short stacking energy: -65.896
Base-Backbone interact. energy: 0.147
local terms energy: -82.605501
where:
bonds (distance) C4'-P energy: -18.929
bonds (distance) P-C4' energy: -20.442
flat angles C4'-P-C4' energy: -16.936
flat angles P-C4'-P energy: -14.723
tors. eta vs tors. theta energy: -11.575
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -264.488935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.488935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.693527 (E_RNA)
where:
Base-Base interactions energy: -172.871
where: short stacking energy: -56.530
Base-Backbone interact. energy: -0.471
local terms energy: -91.351589
where:
bonds (distance) C4'-P energy: -22.880
bonds (distance) P-C4' energy: -21.342
flat angles C4'-P-C4' energy: -17.007
flat angles P-C4'-P energy: -10.971
tors. eta vs tors. theta energy: -19.151
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -363.337836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.337836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.375051 (E_RNA)
where:
Base-Base interactions energy: -254.001
where: short stacking energy: -99.983
Base-Backbone interact. energy: -0.745
local terms energy: -108.628405
where:
bonds (distance) C4'-P energy: -22.366
bonds (distance) P-C4' energy: -20.846
flat angles C4'-P-C4' energy: -20.026
flat angles P-C4'-P energy: -14.543
tors. eta vs tors. theta energy: -30.847
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -343.797425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.797425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.926725 (E_RNA)
where:
Base-Base interactions energy: -231.927
where: short stacking energy: -102.896
Base-Backbone interact. energy: -0.136
local terms energy: -111.863211
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -18.357
flat angles C4'-P-C4' energy: -24.895
flat angles P-C4'-P energy: -14.775
tors. eta vs tors. theta energy: -28.738
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -329.433131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.433131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.598090 (E_RNA)
where:
Base-Base interactions energy: -214.074
where: short stacking energy: -93.618
Base-Backbone interact. energy: -0.793
local terms energy: -114.731409
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -25.194
flat angles C4'-P-C4' energy: -25.159
flat angles P-C4'-P energy: -19.080
tors. eta vs tors. theta energy: -26.808
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -323.417417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.417417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.753750 (E_RNA)
where:
Base-Base interactions energy: -216.532
where: short stacking energy: -89.580
Base-Backbone interact. energy: -0.048
local terms energy: -107.173955
where:
bonds (distance) C4'-P energy: -21.359
bonds (distance) P-C4' energy: -18.780
flat angles C4'-P-C4' energy: -23.482
flat angles P-C4'-P energy: -17.558
tors. eta vs tors. theta energy: -25.994
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -330.519839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.519839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.547866 (E_RNA)
where:
Base-Base interactions energy: -226.896
where: short stacking energy: -104.853
Base-Backbone interact. energy: 0.700
local terms energy: -104.351244
where:
bonds (distance) C4'-P energy: -17.973
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -21.618
flat angles P-C4'-P energy: -16.256
tors. eta vs tors. theta energy: -30.617
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -325.727145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.727145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.909732 (E_RNA)
where:
Base-Base interactions energy: -217.882
where: short stacking energy: -98.624
Base-Backbone interact. energy: -1.387
local terms energy: -106.640752
where:
bonds (distance) C4'-P energy: -15.926
bonds (distance) P-C4' energy: -20.580
flat angles C4'-P-C4' energy: -20.986
flat angles P-C4'-P energy: -17.003
tors. eta vs tors. theta energy: -32.145
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -314.910692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.910692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.302473 (E_RNA)
where:
Base-Base interactions energy: -211.993
where: short stacking energy: -88.463
Base-Backbone interact. energy: -1.841
local terms energy: -101.468940
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -17.164
flat angles C4'-P-C4' energy: -25.048
flat angles P-C4'-P energy: -14.475
tors. eta vs tors. theta energy: -22.363
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -295.300020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.300020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.499582 (E_RNA)
where:
Base-Base interactions energy: -204.774
where: short stacking energy: -90.710
Base-Backbone interact. energy: -0.153
local terms energy: -90.572284
where:
bonds (distance) C4'-P energy: -14.271
bonds (distance) P-C4' energy: -14.200
flat angles C4'-P-C4' energy: -21.853
flat angles P-C4'-P energy: -12.296
tors. eta vs tors. theta energy: -27.952
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -280.607127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.607127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.030674 (E_RNA)
where:
Base-Base interactions energy: -190.272
where: short stacking energy: -77.602
Base-Backbone interact. energy: -0.743
local terms energy: -90.015713
where:
bonds (distance) C4'-P energy: -20.162
bonds (distance) P-C4' energy: -21.350
flat angles C4'-P-C4' energy: -17.872
flat angles P-C4'-P energy: -6.818
tors. eta vs tors. theta energy: -23.815
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -265.666560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.666560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.734037 (E_RNA)
where:
Base-Base interactions energy: -199.638
where: short stacking energy: -75.283
Base-Backbone interact. energy: -0.623
local terms energy: -65.473594
where:
bonds (distance) C4'-P energy: -5.006
bonds (distance) P-C4' energy: -18.300
flat angles C4'-P-C4' energy: -18.713
flat angles P-C4'-P energy: -4.329
tors. eta vs tors. theta energy: -19.125
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -373.352800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.352800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.360416 (E_RNA)
where:
Base-Base interactions energy: -265.127
where: short stacking energy: -105.191
Base-Backbone interact. energy: -0.307
local terms energy: -107.926340
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -24.663
flat angles C4'-P-C4' energy: -17.359
flat angles P-C4'-P energy: -19.839
tors. eta vs tors. theta energy: -28.755
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -351.352388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.352388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.803000 (E_RNA)
where:
Base-Base interactions energy: -236.289
where: short stacking energy: -110.160
Base-Backbone interact. energy: -0.383
local terms energy: -115.130899
where:
bonds (distance) C4'-P energy: -23.232
bonds (distance) P-C4' energy: -24.793
flat angles C4'-P-C4' energy: -21.367
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -30.932
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -334.712842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.712842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.095125 (E_RNA)
where:
Base-Base interactions energy: -230.338
where: short stacking energy: -104.618
Base-Backbone interact. energy: -1.618
local terms energy: -103.139680
where:
bonds (distance) C4'-P energy: -22.044
bonds (distance) P-C4' energy: -19.866
flat angles C4'-P-C4' energy: -17.131
flat angles P-C4'-P energy: -15.684
tors. eta vs tors. theta energy: -28.413
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -330.737559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.737559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.148940 (E_RNA)
where:
Base-Base interactions energy: -227.687
where: short stacking energy: -109.060
Base-Backbone interact. energy: -0.064
local terms energy: -103.398280
where:
bonds (distance) C4'-P energy: -17.627
bonds (distance) P-C4' energy: -18.636
flat angles C4'-P-C4' energy: -21.321
flat angles P-C4'-P energy: -15.934
tors. eta vs tors. theta energy: -29.881
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -333.985864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.985864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.106218 (E_RNA)
where:
Base-Base interactions energy: -230.209
where: short stacking energy: -114.142
Base-Backbone interact. energy: -0.130
local terms energy: -103.767454
where:
bonds (distance) C4'-P energy: -20.455
bonds (distance) P-C4' energy: -23.273
flat angles C4'-P-C4' energy: -18.734
flat angles P-C4'-P energy: -8.438
tors. eta vs tors. theta energy: -32.868
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -319.692532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.692532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.899820 (E_RNA)
where:
Base-Base interactions energy: -213.989
where: short stacking energy: -96.612
Base-Backbone interact. energy: -0.028
local terms energy: -105.883002
where:
bonds (distance) C4'-P energy: -21.419
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -20.720
flat angles P-C4'-P energy: -17.630
tors. eta vs tors. theta energy: -28.802
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -299.848241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.848241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.877526 (E_RNA)
where:
Base-Base interactions energy: -202.074
where: short stacking energy: -76.067
Base-Backbone interact. energy: -0.146
local terms energy: -97.657589
where:
bonds (distance) C4'-P energy: -21.385
bonds (distance) P-C4' energy: -18.735
flat angles C4'-P-C4' energy: -20.967
flat angles P-C4'-P energy: -12.468
tors. eta vs tors. theta energy: -24.104
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -292.724215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.724215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.953365 (E_RNA)
where:
Base-Base interactions energy: -198.321
where: short stacking energy: -82.201
Base-Backbone interact. energy: -0.131
local terms energy: -94.501106
where:
bonds (distance) C4'-P energy: -16.635
bonds (distance) P-C4' energy: -21.395
flat angles C4'-P-C4' energy: -20.608
flat angles P-C4'-P energy: -11.869
tors. eta vs tors. theta energy: -23.993
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -288.939405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.939405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.270991 (E_RNA)
where:
Base-Base interactions energy: -202.302
where: short stacking energy: -85.851
Base-Backbone interact. energy: -1.058
local terms energy: -85.911291
where:
bonds (distance) C4'-P energy: -17.834
bonds (distance) P-C4' energy: -13.553
flat angles C4'-P-C4' energy: -18.322
flat angles P-C4'-P energy: -11.117
tors. eta vs tors. theta energy: -25.086
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -280.261812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.261812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.291919 (E_RNA)
where:
Base-Base interactions energy: -196.713
where: short stacking energy: -81.075
Base-Backbone interact. energy: 0.200
local terms energy: -83.779368
where:
bonds (distance) C4'-P energy: -13.579
bonds (distance) P-C4' energy: -17.512
flat angles C4'-P-C4' energy: -19.335
flat angles P-C4'-P energy: -11.798
tors. eta vs tors. theta energy: -21.555
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -371.908690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.908690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.239117 (E_RNA)
where:
Base-Base interactions energy: -269.479
where: short stacking energy: -110.459
Base-Backbone interact. energy: -0.656
local terms energy: -102.104159
where:
bonds (distance) C4'-P energy: -18.056
bonds (distance) P-C4' energy: -20.291
flat angles C4'-P-C4' energy: -16.913
flat angles P-C4'-P energy: -18.510
tors. eta vs tors. theta energy: -28.334
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -334.576072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.576072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.781055 (E_RNA)
where:
Base-Base interactions energy: -226.473
where: short stacking energy: -108.015
Base-Backbone interact. energy: -0.055
local terms energy: -108.253288
where:
bonds (distance) C4'-P energy: -16.982
bonds (distance) P-C4' energy: -19.694
flat angles C4'-P-C4' energy: -23.473
flat angles P-C4'-P energy: -16.002
tors. eta vs tors. theta energy: -32.102
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -340.913221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.913221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.046489 (E_RNA)
where:
Base-Base interactions energy: -228.171
where: short stacking energy: -98.010
Base-Backbone interact. energy: -1.311
local terms energy: -111.564769
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -21.009
flat angles C4'-P-C4' energy: -24.439
flat angles P-C4'-P energy: -17.327
tors. eta vs tors. theta energy: -26.411
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -332.760017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.760017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.779780 (E_RNA)
where:
Base-Base interactions energy: -229.763
where: short stacking energy: -104.098
Base-Backbone interact. energy: -0.223
local terms energy: -102.793144
where:
bonds (distance) C4'-P energy: -17.707
bonds (distance) P-C4' energy: -15.165
flat angles C4'-P-C4' energy: -24.241
flat angles P-C4'-P energy: -15.346
tors. eta vs tors. theta energy: -30.335
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -316.228379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.228379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.428879 (E_RNA)
where:
Base-Base interactions energy: -211.489
where: short stacking energy: -93.186
Base-Backbone interact. energy: -0.105
local terms energy: -104.834444
where:
bonds (distance) C4'-P energy: -21.666
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -17.115
flat angles P-C4'-P energy: -14.301
tors. eta vs tors. theta energy: -29.591
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -324.088939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.088939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.473870 (E_RNA)
where:
Base-Base interactions energy: -214.638
where: short stacking energy: -94.719
Base-Backbone interact. energy: -0.003
local terms energy: -109.832572
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -18.294
flat angles P-C4'-P energy: -17.569
tors. eta vs tors. theta energy: -34.232
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -281.906384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.906384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.068928 (E_RNA)
where:
Base-Base interactions energy: -191.466
where: short stacking energy: -77.421
Base-Backbone interact. energy: -0.967
local terms energy: -89.636143
where:
bonds (distance) C4'-P energy: -15.382
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -19.593
flat angles P-C4'-P energy: -11.250
tors. eta vs tors. theta energy: -20.150
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -294.527652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.527652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.898854 (E_RNA)
where:
Base-Base interactions energy: -200.844
where: short stacking energy: -82.246
Base-Backbone interact. energy: -0.229
local terms energy: -93.826458
where:
bonds (distance) C4'-P energy: -16.006
bonds (distance) P-C4' energy: -15.945
flat angles C4'-P-C4' energy: -22.968
flat angles P-C4'-P energy: -16.555
tors. eta vs tors. theta energy: -22.352
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -299.312725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.312725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.714456 (E_RNA)
where:
Base-Base interactions energy: -204.285
where: short stacking energy: -91.057
Base-Backbone interact. energy: 0.572
local terms energy: -96.001206
where:
bonds (distance) C4'-P energy: -18.801
bonds (distance) P-C4' energy: -17.865
flat angles C4'-P-C4' energy: -16.785
flat angles P-C4'-P energy: -15.486
tors. eta vs tors. theta energy: -27.064
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -273.845433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.845433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.128818 (E_RNA)
where:
Base-Base interactions energy: -186.308
where: short stacking energy: -73.379
Base-Backbone interact. energy: -0.086
local terms energy: -88.735073
where:
bonds (distance) C4'-P energy: -22.188
bonds (distance) P-C4' energy: -17.683
flat angles C4'-P-C4' energy: -18.408
flat angles P-C4'-P energy: -10.223
tors. eta vs tors. theta energy: -20.233
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -365.810265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.810265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.878946 (E_RNA)
where:
Base-Base interactions energy: -254.150
where: short stacking energy: -98.369
Base-Backbone interact. energy: -0.480
local terms energy: -111.249009
where:
bonds (distance) C4'-P energy: -23.844
bonds (distance) P-C4' energy: -22.904
flat angles C4'-P-C4' energy: -23.362
flat angles P-C4'-P energy: -17.748
tors. eta vs tors. theta energy: -23.390
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -339.370083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.370083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.448584 (E_RNA)
where:
Base-Base interactions energy: -225.900
where: short stacking energy: -101.461
Base-Backbone interact. energy: -1.058
local terms energy: -112.490860
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -20.366
flat angles C4'-P-C4' energy: -22.895
flat angles P-C4'-P energy: -17.578
tors. eta vs tors. theta energy: -29.692
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -330.196708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.196708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.292655 (E_RNA)
where:
Base-Base interactions energy: -224.926
where: short stacking energy: -95.958
Base-Backbone interact. energy: -0.007
local terms energy: -105.360114
where:
bonds (distance) C4'-P energy: -22.206
bonds (distance) P-C4' energy: -18.123
flat angles C4'-P-C4' energy: -22.479
flat angles P-C4'-P energy: -16.404
tors. eta vs tors. theta energy: -26.148
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -323.072763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.072763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.208419 (E_RNA)
where:
Base-Base interactions energy: -226.069
where: short stacking energy: -83.957
Base-Backbone interact. energy: -1.211
local terms energy: -95.928648
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -20.437
flat angles C4'-P-C4' energy: -21.368
flat angles P-C4'-P energy: -13.411
tors. eta vs tors. theta energy: -21.449
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -328.012712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.012712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.539590 (E_RNA)
where:
Base-Base interactions energy: -218.142
where: short stacking energy: -105.614
Base-Backbone interact. energy: -0.792
local terms energy: -109.605773
where:
bonds (distance) C4'-P energy: -18.612
bonds (distance) P-C4' energy: -20.320
flat angles C4'-P-C4' energy: -21.499
flat angles P-C4'-P energy: -17.603
tors. eta vs tors. theta energy: -31.572
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -318.547786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.547786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.615473 (E_RNA)
where:
Base-Base interactions energy: -215.091
where: short stacking energy: -94.113
Base-Backbone interact. energy: -0.826
local terms energy: -102.698317
where:
bonds (distance) C4'-P energy: -21.442
bonds (distance) P-C4' energy: -18.795
flat angles C4'-P-C4' energy: -21.403
flat angles P-C4'-P energy: -14.218
tors. eta vs tors. theta energy: -26.842
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -314.258557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.258557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.637430 (E_RNA)
where:
Base-Base interactions energy: -214.891
where: short stacking energy: -89.998
Base-Backbone interact. energy: -2.214
local terms energy: -97.532304
where:
bonds (distance) C4'-P energy: -14.339
bonds (distance) P-C4' energy: -20.326
flat angles C4'-P-C4' energy: -23.876
flat angles P-C4'-P energy: -15.552
tors. eta vs tors. theta energy: -23.439
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -285.236893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.236893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.710084 (E_RNA)
where:
Base-Base interactions energy: -195.693
where: short stacking energy: -76.332
Base-Backbone interact. energy: 4.407
local terms energy: -94.423863
where:
bonds (distance) C4'-P energy: -16.638
bonds (distance) P-C4' energy: -24.396
flat angles C4'-P-C4' energy: -22.258
flat angles P-C4'-P energy: -10.132
tors. eta vs tors. theta energy: -21.000
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -273.390425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.390425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.910790 (E_RNA)
where:
Base-Base interactions energy: -185.342
where: short stacking energy: -81.715
Base-Backbone interact. energy: -0.397
local terms energy: -88.171371
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -23.934
flat angles C4'-P-C4' energy: -15.952
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: -23.049
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -259.754086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.754086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.098965 (E_RNA)
where:
Base-Base interactions energy: -174.195
where: short stacking energy: -64.703
Base-Backbone interact. energy: -0.695
local terms energy: -85.209581
where:
bonds (distance) C4'-P energy: -22.096
bonds (distance) P-C4' energy: -14.631
flat angles C4'-P-C4' energy: -15.912
flat angles P-C4'-P energy: -17.046
tors. eta vs tors. theta energy: -15.523
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -370.281286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.281286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.349272 (E_RNA)
where:
Base-Base interactions energy: -265.515
where: short stacking energy: -96.488
Base-Backbone interact. energy: -0.681
local terms energy: -104.153111
where:
bonds (distance) C4'-P energy: -19.477
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -23.934
flat angles P-C4'-P energy: -17.343
tors. eta vs tors. theta energy: -23.349
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -350.843677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.843677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.175361 (E_RNA)
where:
Base-Base interactions energy: -238.204
where: short stacking energy: -108.010
Base-Backbone interact. energy: -0.191
local terms energy: -112.779963
where:
bonds (distance) C4'-P energy: -22.085
bonds (distance) P-C4' energy: -23.611
flat angles C4'-P-C4' energy: -24.821
flat angles P-C4'-P energy: -11.053
tors. eta vs tors. theta energy: -31.210
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -332.644200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.644200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.984058 (E_RNA)
where:
Base-Base interactions energy: -222.856
where: short stacking energy: -102.799
Base-Backbone interact. energy: -0.045
local terms energy: -110.083060
where:
bonds (distance) C4'-P energy: -20.213
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -22.905
flat angles P-C4'-P energy: -17.320
tors. eta vs tors. theta energy: -27.018
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -332.952014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.952014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.159379 (E_RNA)
where:
Base-Base interactions energy: -223.393
where: short stacking energy: -100.639
Base-Backbone interact. energy: -1.524
local terms energy: -108.241867
where:
bonds (distance) C4'-P energy: -18.075
bonds (distance) P-C4' energy: -18.054
flat angles C4'-P-C4' energy: -23.021
flat angles P-C4'-P energy: -17.593
tors. eta vs tors. theta energy: -31.499
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -311.037411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.037411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.287198 (E_RNA)
where:
Base-Base interactions energy: -210.057
where: short stacking energy: -93.021
Base-Backbone interact. energy: -1.677
local terms energy: -99.553291
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -16.604
flat angles C4'-P-C4' energy: -18.463
flat angles P-C4'-P energy: -18.815
tors. eta vs tors. theta energy: -28.883
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -315.722093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.722093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.826460 (E_RNA)
where:
Base-Base interactions energy: -212.927
where: short stacking energy: -94.077
Base-Backbone interact. energy: -0.687
local terms energy: -102.212409
where:
bonds (distance) C4'-P energy: -14.921
bonds (distance) P-C4' energy: -19.558
flat angles C4'-P-C4' energy: -23.309
flat angles P-C4'-P energy: -16.048
tors. eta vs tors. theta energy: -28.376
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -290.690239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.690239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.075307 (E_RNA)
where:
Base-Base interactions energy: -193.284
where: short stacking energy: -82.094
Base-Backbone interact. energy: -1.771
local terms energy: -96.020475
where:
bonds (distance) C4'-P energy: -18.535
bonds (distance) P-C4' energy: -20.598
flat angles C4'-P-C4' energy: -18.699
flat angles P-C4'-P energy: -18.399
tors. eta vs tors. theta energy: -19.789
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -305.638234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.638234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.104266 (E_RNA)
where:
Base-Base interactions energy: -205.823
where: short stacking energy: -87.870
Base-Backbone interact. energy: -0.628
local terms energy: -99.653838
where:
bonds (distance) C4'-P energy: -20.812
bonds (distance) P-C4' energy: -19.255
flat angles C4'-P-C4' energy: -22.645
flat angles P-C4'-P energy: -11.934
tors. eta vs tors. theta energy: -25.008
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -296.427389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.427389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.723762 (E_RNA)
where:
Base-Base interactions energy: -208.290
where: short stacking energy: -87.353
Base-Backbone interact. energy: -0.127
local terms energy: -88.306529
where:
bonds (distance) C4'-P energy: -15.629
bonds (distance) P-C4' energy: -18.796
flat angles C4'-P-C4' energy: -20.245
flat angles P-C4'-P energy: -12.559
tors. eta vs tors. theta energy: -21.077
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -267.068442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.068442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.632147 (E_RNA)
where:
Base-Base interactions energy: -184.081
where: short stacking energy: -71.128
Base-Backbone interact. energy: -0.021
local terms energy: -83.530889
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -15.937
flat angles C4'-P-C4' energy: -20.335
flat angles P-C4'-P energy: -6.873
tors. eta vs tors. theta energy: -24.268
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -355.407003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.407003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.531422 (E_RNA)
where:
Base-Base interactions energy: -235.283
where: short stacking energy: -108.770
Base-Backbone interact. energy: -0.895
local terms energy: -119.353060
where:
bonds (distance) C4'-P energy: -23.139
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -22.331
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -33.052
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -365.238254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.238254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.318332 (E_RNA)
where:
Base-Base interactions energy: -263.827
where: short stacking energy: -97.677
Base-Backbone interact. energy: -0.287
local terms energy: -101.203971
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -23.160
flat angles C4'-P-C4' energy: -22.589
flat angles P-C4'-P energy: -12.655
tors. eta vs tors. theta energy: -27.210
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -338.151260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.151260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.450341 (E_RNA)
where:
Base-Base interactions energy: -230.891
where: short stacking energy: -105.114
Base-Backbone interact. energy: -0.633
local terms energy: -106.926733
where:
bonds (distance) C4'-P energy: -14.295
bonds (distance) P-C4' energy: -18.613
flat angles C4'-P-C4' energy: -23.076
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -33.784
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -331.473016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.473016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.859883 (E_RNA)
where:
Base-Base interactions energy: -218.217
where: short stacking energy: -101.783
Base-Backbone interact. energy: -0.046
local terms energy: -113.597535
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -23.820
flat angles C4'-P-C4' energy: -21.406
flat angles P-C4'-P energy: -16.111
tors. eta vs tors. theta energy: -32.044
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -332.518399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.518399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.991472 (E_RNA)
where:
Base-Base interactions energy: -229.744
where: short stacking energy: -100.706
Base-Backbone interact. energy: -0.616
local terms energy: -102.631322
where:
bonds (distance) C4'-P energy: -19.354
bonds (distance) P-C4' energy: -22.190
flat angles C4'-P-C4' energy: -18.828
flat angles P-C4'-P energy: -14.848
tors. eta vs tors. theta energy: -27.411
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -313.880973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.880973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.393985 (E_RNA)
where:
Base-Base interactions energy: -206.554
where: short stacking energy: -91.882
Base-Backbone interact. energy: -0.581
local terms energy: -107.258808
where:
bonds (distance) C4'-P energy: -17.757
bonds (distance) P-C4' energy: -21.780
flat angles C4'-P-C4' energy: -23.079
flat angles P-C4'-P energy: -16.800
tors. eta vs tors. theta energy: -27.843
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -310.741649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.741649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.819729 (E_RNA)
where:
Base-Base interactions energy: -213.894
where: short stacking energy: -99.950
Base-Backbone interact. energy: -0.031
local terms energy: -96.895016
where:
bonds (distance) C4'-P energy: -14.915
bonds (distance) P-C4' energy: -19.362
flat angles C4'-P-C4' energy: -19.547
flat angles P-C4'-P energy: -14.833
tors. eta vs tors. theta energy: -28.238
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -274.307421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.307421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.575312 (E_RNA)
where:
Base-Base interactions energy: -185.903
where: short stacking energy: -81.552
Base-Backbone interact. energy: -1.462
local terms energy: -87.210513
where:
bonds (distance) C4'-P energy: -21.617
bonds (distance) P-C4' energy: -9.776
flat angles C4'-P-C4' energy: -17.960
flat angles P-C4'-P energy: -13.717
tors. eta vs tors. theta energy: -24.142
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -294.533376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.533376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.561308 (E_RNA)
where:
Base-Base interactions energy: -203.147
where: short stacking energy: -84.008
Base-Backbone interact. energy: 1.045
local terms energy: -92.459278
where:
bonds (distance) C4'-P energy: -15.728
bonds (distance) P-C4' energy: -16.357
flat angles C4'-P-C4' energy: -22.414
flat angles P-C4'-P energy: -15.571
tors. eta vs tors. theta energy: -22.390
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -264.000691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.000691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.180382 (E_RNA)
where:
Base-Base interactions energy: -176.679
where: short stacking energy: -71.585
Base-Backbone interact. energy: 0.165
local terms energy: -87.667176
where:
bonds (distance) C4'-P energy: -23.087
bonds (distance) P-C4' energy: -22.546
flat angles C4'-P-C4' energy: -15.467
flat angles P-C4'-P energy: -12.631
tors. eta vs tors. theta energy: -13.938
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -353.959583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.959583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.211943 (E_RNA)
where:
Base-Base interactions energy: -238.479
where: short stacking energy: -109.235
Base-Backbone interact. energy: -0.221
local terms energy: -115.512544
where:
bonds (distance) C4'-P energy: -21.022
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -23.094
flat angles P-C4'-P energy: -13.893
tors. eta vs tors. theta energy: -31.381
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -357.060043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.060043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.168900 (E_RNA)
where:
Base-Base interactions energy: -257.685
where: short stacking energy: -100.365
Base-Backbone interact. energy: 0.269
local terms energy: -99.752313
where:
bonds (distance) C4'-P energy: -18.280
bonds (distance) P-C4' energy: -18.279
flat angles C4'-P-C4' energy: -25.040
flat angles P-C4'-P energy: -13.054
tors. eta vs tors. theta energy: -25.099
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -333.593745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.593745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.838145 (E_RNA)
where:
Base-Base interactions energy: -230.664
where: short stacking energy: -105.422
Base-Backbone interact. energy: -1.927
local terms energy: -101.247258
where:
bonds (distance) C4'-P energy: -18.496
bonds (distance) P-C4' energy: -17.005
flat angles C4'-P-C4' energy: -23.065
flat angles P-C4'-P energy: -12.877
tors. eta vs tors. theta energy: -29.804
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -327.575230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.575230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.749959 (E_RNA)
where:
Base-Base interactions energy: -222.809
where: short stacking energy: -99.572
Base-Backbone interact. energy: -0.019
local terms energy: -104.922221
where:
bonds (distance) C4'-P energy: -20.535
bonds (distance) P-C4' energy: -17.043
flat angles C4'-P-C4' energy: -21.424
flat angles P-C4'-P energy: -18.129
tors. eta vs tors. theta energy: -27.791
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -335.706451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.706451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.113688 (E_RNA)
where:
Base-Base interactions energy: -226.879
where: short stacking energy: -108.019
Base-Backbone interact. energy: -1.443
local terms energy: -107.792350
where:
bonds (distance) C4'-P energy: -18.256
bonds (distance) P-C4' energy: -21.686
flat angles C4'-P-C4' energy: -19.573
flat angles P-C4'-P energy: -15.146
tors. eta vs tors. theta energy: -33.131
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -310.971802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.971802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.081400 (E_RNA)
where:
Base-Base interactions energy: -210.616
where: short stacking energy: -89.104
Base-Backbone interact. energy: -0.027
local terms energy: -100.438919
where:
bonds (distance) C4'-P energy: -17.821
bonds (distance) P-C4' energy: -13.275
flat angles C4'-P-C4' energy: -25.290
flat angles P-C4'-P energy: -17.041
tors. eta vs tors. theta energy: -27.012
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -319.697111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.697111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.082374 (E_RNA)
where:
Base-Base interactions energy: -219.682
where: short stacking energy: -103.802
Base-Backbone interact. energy: -0.091
local terms energy: -100.309554
where:
bonds (distance) C4'-P energy: -13.772
bonds (distance) P-C4' energy: -20.955
flat angles C4'-P-C4' energy: -19.413
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -31.117
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -295.336033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.336033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.343636 (E_RNA)
where:
Base-Base interactions energy: -203.627
where: short stacking energy: -88.195
Base-Backbone interact. energy: -0.018
local terms energy: -91.698639
where:
bonds (distance) C4'-P energy: -14.814
bonds (distance) P-C4' energy: -17.510
flat angles C4'-P-C4' energy: -21.430
flat angles P-C4'-P energy: -14.722
tors. eta vs tors. theta energy: -23.222
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -299.351597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.351597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.471507 (E_RNA)
where:
Base-Base interactions energy: -197.125
where: short stacking energy: -81.680
Base-Backbone interact. energy: -0.731
local terms energy: -101.615006
where:
bonds (distance) C4'-P energy: -21.186
bonds (distance) P-C4' energy: -18.704
flat angles C4'-P-C4' energy: -20.867
flat angles P-C4'-P energy: -15.328
tors. eta vs tors. theta energy: -25.531
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -272.578389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.578389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.722730 (E_RNA)
where:
Base-Base interactions energy: -179.406
where: short stacking energy: -67.716
Base-Backbone interact. energy: -1.377
local terms energy: -91.940216
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -18.377
flat angles C4'-P-C4' energy: -17.462
flat angles P-C4'-P energy: -11.268
tors. eta vs tors. theta energy: -21.931
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -372.718381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.718381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.009141 (E_RNA)
where:
Base-Base interactions energy: -261.522
where: short stacking energy: -90.664
Base-Backbone interact. energy: 0.594
local terms energy: -112.080482
where:
bonds (distance) C4'-P energy: -22.523
bonds (distance) P-C4' energy: -24.019
flat angles C4'-P-C4' energy: -23.223
flat angles P-C4'-P energy: -18.873
tors. eta vs tors. theta energy: -23.443
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -342.127156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.127156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.300147 (E_RNA)
where:
Base-Base interactions energy: -230.022
where: short stacking energy: -109.343
Base-Backbone interact. energy: -0.559
local terms energy: -111.718623
where:
bonds (distance) C4'-P energy: -18.602
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -20.318
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -33.981
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -340.769102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.769102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.379235 (E_RNA)
where:
Base-Base interactions energy: -226.407
where: short stacking energy: -106.115
Base-Backbone interact. energy: -1.282
local terms energy: -113.690664
where:
bonds (distance) C4'-P energy: -20.908
bonds (distance) P-C4' energy: -16.851
flat angles C4'-P-C4' energy: -25.353
flat angles P-C4'-P energy: -16.441
tors. eta vs tors. theta energy: -34.138
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -339.242142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.242142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.511451 (E_RNA)
where:
Base-Base interactions energy: -235.825
where: short stacking energy: -104.401
Base-Backbone interact. energy: -0.816
local terms energy: -102.870350
where:
bonds (distance) C4'-P energy: -12.404
bonds (distance) P-C4' energy: -20.853
flat angles C4'-P-C4' energy: -23.489
flat angles P-C4'-P energy: -15.476
tors. eta vs tors. theta energy: -30.650
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -328.849363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.849363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.900978 (E_RNA)
where:
Base-Base interactions energy: -224.160
where: short stacking energy: -106.745
Base-Backbone interact. energy: -0.004
local terms energy: -104.737162
where:
bonds (distance) C4'-P energy: -15.264
bonds (distance) P-C4' energy: -19.435
flat angles C4'-P-C4' energy: -23.162
flat angles P-C4'-P energy: -17.511
tors. eta vs tors. theta energy: -29.365
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -322.296441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.296441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.536480 (E_RNA)
where:
Base-Base interactions energy: -216.000
where: short stacking energy: -102.703
Base-Backbone interact. energy: 0.924
local terms energy: -107.460552
where:
bonds (distance) C4'-P energy: -19.940
bonds (distance) P-C4' energy: -21.821
flat angles C4'-P-C4' energy: -20.181
flat angles P-C4'-P energy: -13.502
tors. eta vs tors. theta energy: -32.017
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -321.128132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.128132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.933032 (E_RNA)
where:
Base-Base interactions energy: -215.021
where: short stacking energy: -98.506
Base-Backbone interact. energy: -0.251
local terms energy: -106.661774
where:
bonds (distance) C4'-P energy: -21.263
bonds (distance) P-C4' energy: -20.185
flat angles C4'-P-C4' energy: -17.887
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -30.663
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -301.921656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.921656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.960638 (E_RNA)
where:
Base-Base interactions energy: -197.468
where: short stacking energy: -81.965
Base-Backbone interact. energy: -0.360
local terms energy: -104.133236
where:
bonds (distance) C4'-P energy: -18.846
bonds (distance) P-C4' energy: -20.714
flat angles C4'-P-C4' energy: -23.949
flat angles P-C4'-P energy: -13.411
tors. eta vs tors. theta energy: -27.214
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -297.120621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.120621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.457829 (E_RNA)
where:
Base-Base interactions energy: -205.492
where: short stacking energy: -102.046
Base-Backbone interact. energy: 0.651
local terms energy: -92.616742
where:
bonds (distance) C4'-P energy: -16.232
bonds (distance) P-C4' energy: -11.157
flat angles C4'-P-C4' energy: -21.584
flat angles P-C4'-P energy: -16.137
tors. eta vs tors. theta energy: -27.507
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -264.330740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.330740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.573295 (E_RNA)
where:
Base-Base interactions energy: -176.903
where: short stacking energy: -62.518
Base-Backbone interact. energy: -0.025
local terms energy: -87.645369
where:
bonds (distance) C4'-P energy: -9.701
bonds (distance) P-C4' energy: -21.408
flat angles C4'-P-C4' energy: -19.337
flat angles P-C4'-P energy: -13.156
tors. eta vs tors. theta energy: -24.044
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -369.343479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.343479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.363346 (E_RNA)
where:
Base-Base interactions energy: -267.160
where: short stacking energy: -98.896
Base-Backbone interact. energy: 2.095
local terms energy: -104.298317
where:
bonds (distance) C4'-P energy: -19.881
bonds (distance) P-C4' energy: -21.566
flat angles C4'-P-C4' energy: -21.008
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -22.945
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -342.051363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.051363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.313213 (E_RNA)
where:
Base-Base interactions energy: -233.675
where: short stacking energy: -99.457
Base-Backbone interact. energy: -2.053
local terms energy: -106.586050
where:
bonds (distance) C4'-P energy: -20.567
bonds (distance) P-C4' energy: -23.517
flat angles C4'-P-C4' energy: -19.949
flat angles P-C4'-P energy: -16.103
tors. eta vs tors. theta energy: -26.450
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -334.485732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.485732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.684763 (E_RNA)
where:
Base-Base interactions energy: -221.431
where: short stacking energy: -100.410
Base-Backbone interact. energy: -2.799
local terms energy: -110.454434
where:
bonds (distance) C4'-P energy: -19.172
bonds (distance) P-C4' energy: -22.845
flat angles C4'-P-C4' energy: -21.644
flat angles P-C4'-P energy: -15.372
tors. eta vs tors. theta energy: -31.421
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -330.334153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.334153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.352505 (E_RNA)
where:
Base-Base interactions energy: -224.081
where: short stacking energy: -108.652
Base-Backbone interact. energy: -0.478
local terms energy: -105.794187
where:
bonds (distance) C4'-P energy: -18.961
bonds (distance) P-C4' energy: -20.176
flat angles C4'-P-C4' energy: -17.830
flat angles P-C4'-P energy: -16.322
tors. eta vs tors. theta energy: -32.506
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -328.717546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.717546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.999228 (E_RNA)
where:
Base-Base interactions energy: -220.398
where: short stacking energy: -95.200
Base-Backbone interact. energy: 0.007
local terms energy: -108.608269
where:
bonds (distance) C4'-P energy: -20.656
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -21.529
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -29.038
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -300.000272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.000272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.556808 (E_RNA)
where:
Base-Base interactions energy: -199.345
where: short stacking energy: -84.685
Base-Backbone interact. energy: -0.354
local terms energy: -100.857650
where:
bonds (distance) C4'-P energy: -14.224
bonds (distance) P-C4' energy: -17.491
flat angles C4'-P-C4' energy: -21.626
flat angles P-C4'-P energy: -16.183
tors. eta vs tors. theta energy: -31.334
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -311.088208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.088208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.302515 (E_RNA)
where:
Base-Base interactions energy: -215.379
where: short stacking energy: -94.152
Base-Backbone interact. energy: -1.155
local terms energy: -94.768716
where:
bonds (distance) C4'-P energy: -12.669
bonds (distance) P-C4' energy: -20.519
flat angles C4'-P-C4' energy: -22.225
flat angles P-C4'-P energy: -13.185
tors. eta vs tors. theta energy: -26.170
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -287.209795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.209795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.277703 (E_RNA)
where:
Base-Base interactions energy: -196.464
where: short stacking energy: -73.235
Base-Backbone interact. energy: -0.958
local terms energy: -89.856167
where:
bonds (distance) C4'-P energy: -17.808
bonds (distance) P-C4' energy: -21.758
flat angles C4'-P-C4' energy: -20.146
flat angles P-C4'-P energy: -12.602
tors. eta vs tors. theta energy: -17.542
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -289.472336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.472336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.664806 (E_RNA)
where:
Base-Base interactions energy: -200.841
where: short stacking energy: -88.613
Base-Backbone interact. energy: -0.531
local terms energy: -88.292636
where:
bonds (distance) C4'-P energy: -23.293
bonds (distance) P-C4' energy: -18.861
flat angles C4'-P-C4' energy: -15.694
flat angles P-C4'-P energy: -6.678
tors. eta vs tors. theta energy: -23.767
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -270.890451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.890451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.497352 (E_RNA)
where:
Base-Base interactions energy: -184.446
where: short stacking energy: -71.223
Base-Backbone interact. energy: -0.052
local terms energy: -86.999618
where:
bonds (distance) C4'-P energy: -22.129
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -19.575
flat angles P-C4'-P energy: -8.960
tors. eta vs tors. theta energy: -16.337
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -367.018517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.018517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.319476 (E_RNA)
where:
Base-Base interactions energy: -265.066
where: short stacking energy: -94.933
Base-Backbone interact. energy: 0.411
local terms energy: -102.664766
where:
bonds (distance) C4'-P energy: -20.069
bonds (distance) P-C4' energy: -24.195
flat angles C4'-P-C4' energy: -21.018
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -23.807
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -340.068341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.068341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.238890 (E_RNA)
where:
Base-Base interactions energy: -220.653
where: short stacking energy: -98.295
Base-Backbone interact. energy: -0.008
local terms energy: -119.577687
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -19.322
flat angles C4'-P-C4' energy: -24.184
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -32.698
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -328.382406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.382406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.411330 (E_RNA)
where:
Base-Base interactions energy: -220.899
where: short stacking energy: -96.489
Base-Backbone interact. energy: -0.014
local terms energy: -107.498442
where:
bonds (distance) C4'-P energy: -20.242
bonds (distance) P-C4' energy: -22.786
flat angles C4'-P-C4' energy: -24.720
flat angles P-C4'-P energy: -15.460
tors. eta vs tors. theta energy: -24.292
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -337.388413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.388413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.586658 (E_RNA)
where:
Base-Base interactions energy: -219.408
where: short stacking energy: -98.481
Base-Backbone interact. energy: -0.216
local terms energy: -117.962398
where:
bonds (distance) C4'-P energy: -20.519
bonds (distance) P-C4' energy: -22.569
flat angles C4'-P-C4' energy: -25.557
flat angles P-C4'-P energy: -18.036
tors. eta vs tors. theta energy: -31.281
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -308.556283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.556283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.633077 (E_RNA)
where:
Base-Base interactions energy: -211.669
where: short stacking energy: -83.586
Base-Backbone interact. energy: -1.987
local terms energy: -94.977203
where:
bonds (distance) C4'-P energy: -22.326
bonds (distance) P-C4' energy: -20.682
flat angles C4'-P-C4' energy: -17.439
flat angles P-C4'-P energy: -17.728
tors. eta vs tors. theta energy: -16.801
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -310.579977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.579977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.798164 (E_RNA)
where:
Base-Base interactions energy: -205.556
where: short stacking energy: -86.644
Base-Backbone interact. energy: -0.339
local terms energy: -104.902566
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -23.940
flat angles C4'-P-C4' energy: -21.689
flat angles P-C4'-P energy: -11.704
tors. eta vs tors. theta energy: -26.499
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -320.919397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.919397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.083332 (E_RNA)
where:
Base-Base interactions energy: -216.152
where: short stacking energy: -100.949
Base-Backbone interact. energy: -0.472
local terms energy: -104.459318
where:
bonds (distance) C4'-P energy: -23.260
bonds (distance) P-C4' energy: -11.331
flat angles C4'-P-C4' energy: -22.127
flat angles P-C4'-P energy: -18.103
tors. eta vs tors. theta energy: -29.638
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -302.574658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.574658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.815031 (E_RNA)
where:
Base-Base interactions energy: -205.874
where: short stacking energy: -88.963
Base-Backbone interact. energy: -0.461
local terms energy: -96.479600
where:
bonds (distance) C4'-P energy: -16.578
bonds (distance) P-C4' energy: -24.070
flat angles C4'-P-C4' energy: -17.439
flat angles P-C4'-P energy: -15.759
tors. eta vs tors. theta energy: -22.633
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -290.375618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.375618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.582738 (E_RNA)
where:
Base-Base interactions energy: -203.150
where: short stacking energy: -77.360
Base-Backbone interact. energy: 2.986
local terms energy: -91.418774
where:
bonds (distance) C4'-P energy: -15.591
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -21.711
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -19.843
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -272.909091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.909091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.104206 (E_RNA)
where:
Base-Base interactions energy: -179.258
where: short stacking energy: -65.201
Base-Backbone interact. energy: -0.806
local terms energy: -93.040462
where:
bonds (distance) C4'-P energy: -17.128
bonds (distance) P-C4' energy: -16.898
flat angles C4'-P-C4' energy: -20.502
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: -20.763
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -367.351383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.351383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.798183 (E_RNA)
where:
Base-Base interactions energy: -263.820
where: short stacking energy: -104.504
Base-Backbone interact. energy: -1.283
local terms energy: -102.694438
where:
bonds (distance) C4'-P energy: -19.133
bonds (distance) P-C4' energy: -21.710
flat angles C4'-P-C4' energy: -21.005
flat angles P-C4'-P energy: -16.466
tors. eta vs tors. theta energy: -24.381
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -339.707270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.707270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.905120 (E_RNA)
where:
Base-Base interactions energy: -230.064
where: short stacking energy: -107.577
Base-Backbone interact. energy: -0.408
local terms energy: -109.432263
where:
bonds (distance) C4'-P energy: -17.792
bonds (distance) P-C4' energy: -19.583
flat angles C4'-P-C4' energy: -25.642
flat angles P-C4'-P energy: -15.764
tors. eta vs tors. theta energy: -30.650
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -330.696648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.696648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.634941 (E_RNA)
where:
Base-Base interactions energy: -221.665
where: short stacking energy: -104.257
Base-Backbone interact. energy: -0.305
local terms energy: -109.665209
where:
bonds (distance) C4'-P energy: -17.773
bonds (distance) P-C4' energy: -23.876
flat angles C4'-P-C4' energy: -23.148
flat angles P-C4'-P energy: -11.844
tors. eta vs tors. theta energy: -33.023
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -336.717502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.717502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.819692 (E_RNA)
where:
Base-Base interactions energy: -231.648
where: short stacking energy: -109.588
Base-Backbone interact. energy: -1.300
local terms energy: -103.872413
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -9.419
flat angles C4'-P-C4' energy: -23.210
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -33.646
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -313.361678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.361678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.468169 (E_RNA)
where:
Base-Base interactions energy: -212.087
where: short stacking energy: -93.677
Base-Backbone interact. energy: -0.911
local terms energy: -100.470791
where:
bonds (distance) C4'-P energy: -18.427
bonds (distance) P-C4' energy: -18.975
flat angles C4'-P-C4' energy: -21.618
flat angles P-C4'-P energy: -13.259
tors. eta vs tors. theta energy: -28.192
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -315.582591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.582591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.750049 (E_RNA)
where:
Base-Base interactions energy: -214.534
where: short stacking energy: -96.162
Base-Backbone interact. energy: -0.646
local terms energy: -100.570307
where:
bonds (distance) C4'-P energy: -16.176
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -19.536
flat angles P-C4'-P energy: -15.528
tors. eta vs tors. theta energy: -25.848
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -292.959932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.959932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.973368 (E_RNA)
where:
Base-Base interactions energy: -199.017
where: short stacking energy: -80.543
Base-Backbone interact. energy: -0.009
local terms energy: -93.947140
where:
bonds (distance) C4'-P energy: -16.959
bonds (distance) P-C4' energy: -16.694
flat angles C4'-P-C4' energy: -21.626
flat angles P-C4'-P energy: -13.975
tors. eta vs tors. theta energy: -24.693
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -311.121327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.121327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.553833 (E_RNA)
where:
Base-Base interactions energy: -226.138
where: short stacking energy: -85.667
Base-Backbone interact. energy: -0.138
local terms energy: -85.278287
where:
bonds (distance) C4'-P energy: -15.745
bonds (distance) P-C4' energy: -18.593
flat angles C4'-P-C4' energy: -15.824
flat angles P-C4'-P energy: -10.356
tors. eta vs tors. theta energy: -24.761
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -301.674113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.674113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.938596 (E_RNA)
where:
Base-Base interactions energy: -213.908
where: short stacking energy: -91.919
Base-Backbone interact. energy: -0.030
local terms energy: -88.000179
where:
bonds (distance) C4'-P energy: -13.436
bonds (distance) P-C4' energy: -25.430
flat angles C4'-P-C4' energy: -20.592
flat angles P-C4'-P energy: -5.406
tors. eta vs tors. theta energy: -23.137
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -256.594969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.594969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.593917 (E_RNA)
where:
Base-Base interactions energy: -170.448
where: short stacking energy: -66.929
Base-Backbone interact. energy: -0.596
local terms energy: -86.550231
where:
bonds (distance) C4'-P energy: -19.850
bonds (distance) P-C4' energy: -12.442
flat angles C4'-P-C4' energy: -20.308
flat angles P-C4'-P energy: -15.691
tors. eta vs tors. theta energy: -18.260
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -347.962839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.962839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.994729 (E_RNA)
where:
Base-Base interactions energy: -235.297
where: short stacking energy: -104.376
Base-Backbone interact. energy: -1.750
local terms energy: -110.947916
where:
bonds (distance) C4'-P energy: -23.404
bonds (distance) P-C4' energy: -19.030
flat angles C4'-P-C4' energy: -17.383
flat angles P-C4'-P energy: -17.430
tors. eta vs tors. theta energy: -33.701
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -358.792704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.792704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.029362 (E_RNA)
where:
Base-Base interactions energy: -254.082
where: short stacking energy: -91.682
Base-Backbone interact. energy: -0.363
local terms energy: -104.584409
where:
bonds (distance) C4'-P energy: -23.186
bonds (distance) P-C4' energy: -22.548
flat angles C4'-P-C4' energy: -19.850
flat angles P-C4'-P energy: -17.533
tors. eta vs tors. theta energy: -21.467
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -345.793142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.793142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.150767 (E_RNA)
where:
Base-Base interactions energy: -235.164
where: short stacking energy: -112.245
Base-Backbone interact. energy: 1.358
local terms energy: -112.344954
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -22.292
flat angles C4'-P-C4' energy: -21.902
flat angles P-C4'-P energy: -9.555
tors. eta vs tors. theta energy: -33.018
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -343.449383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.449383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.537472 (E_RNA)
where:
Base-Base interactions energy: -225.148
where: short stacking energy: -102.879
Base-Backbone interact. energy: -0.047
local terms energy: -118.342609
where:
bonds (distance) C4'-P energy: -24.593
bonds (distance) P-C4' energy: -20.042
flat angles C4'-P-C4' energy: -21.127
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -32.289
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -317.639270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.639270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.710786 (E_RNA)
where:
Base-Base interactions energy: -217.621
where: short stacking energy: -92.899
Base-Backbone interact. energy: -0.234
local terms energy: -99.855919
where:
bonds (distance) C4'-P energy: -13.387
bonds (distance) P-C4' energy: -20.073
flat angles C4'-P-C4' energy: -23.450
flat angles P-C4'-P energy: -16.039
tors. eta vs tors. theta energy: -26.906
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -300.322412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.322412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.455225 (E_RNA)
where:
Base-Base interactions energy: -204.441
where: short stacking energy: -78.391
Base-Backbone interact. energy: -0.234
local terms energy: -95.780066
where:
bonds (distance) C4'-P energy: -19.101
bonds (distance) P-C4' energy: -19.761
flat angles C4'-P-C4' energy: -18.061
flat angles P-C4'-P energy: -16.394
tors. eta vs tors. theta energy: -22.463
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -292.300179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.300179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.760112 (E_RNA)
where:
Base-Base interactions energy: -201.906
where: short stacking energy: -78.504
Base-Backbone interact. energy: -0.068
local terms energy: -90.785851
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -16.515
flat angles C4'-P-C4' energy: -16.076
flat angles P-C4'-P energy: -14.465
tors. eta vs tors. theta energy: -22.085
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -286.850442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.850442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.990450 (E_RNA)
where:
Base-Base interactions energy: -187.854
where: short stacking energy: -69.312
Base-Backbone interact. energy: -0.504
local terms energy: -98.632966
where:
bonds (distance) C4'-P energy: -14.410
bonds (distance) P-C4' energy: -20.408
flat angles C4'-P-C4' energy: -23.310
flat angles P-C4'-P energy: -17.710
tors. eta vs tors. theta energy: -22.795
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -279.880639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.880639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.127299 (E_RNA)
where:
Base-Base interactions energy: -188.589
where: short stacking energy: -72.146
Base-Backbone interact. energy: -1.708
local terms energy: -89.830861
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -21.285
flat angles C4'-P-C4' energy: -23.174
flat angles P-C4'-P energy: -15.103
tors. eta vs tors. theta energy: -15.501
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -273.945191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.945191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.050472 (E_RNA)
where:
Base-Base interactions energy: -174.360
where: short stacking energy: -69.715
Base-Backbone interact. energy: -1.035
local terms energy: -98.655400
where:
bonds (distance) C4'-P energy: -22.694
bonds (distance) P-C4' energy: -17.474
flat angles C4'-P-C4' energy: -14.341
flat angles P-C4'-P energy: -15.820
tors. eta vs tors. theta energy: -28.328
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -360.987406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.987406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.110149 (E_RNA)
where:
Base-Base interactions energy: -236.214
where: short stacking energy: -108.138
Base-Backbone interact. energy: -1.271
local terms energy: -123.625293
where:
bonds (distance) C4'-P energy: -21.613
bonds (distance) P-C4' energy: -25.219
flat angles C4'-P-C4' energy: -23.887
flat angles P-C4'-P energy: -18.393
tors. eta vs tors. theta energy: -34.514
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -375.861085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.861085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.925314 (E_RNA)
where:
Base-Base interactions energy: -265.447
where: short stacking energy: -102.503
Base-Backbone interact. energy: -0.217
local terms energy: -110.261154
where:
bonds (distance) C4'-P energy: -22.880
bonds (distance) P-C4' energy: -22.085
flat angles C4'-P-C4' energy: -21.821
flat angles P-C4'-P energy: -18.043
tors. eta vs tors. theta energy: -25.433
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -335.048717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.048717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.522943 (E_RNA)
where:
Base-Base interactions energy: -226.721
where: short stacking energy: -100.362
Base-Backbone interact. energy: -0.321
local terms energy: -108.481194
where:
bonds (distance) C4'-P energy: -20.553
bonds (distance) P-C4' energy: -22.589
flat angles C4'-P-C4' energy: -23.191
flat angles P-C4'-P energy: -12.997
tors. eta vs tors. theta energy: -29.151
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -323.595574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.595574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.852897 (E_RNA)
where:
Base-Base interactions energy: -217.165
where: short stacking energy: -106.737
Base-Backbone interact. energy: -0.514
local terms energy: -106.173674
where:
bonds (distance) C4'-P energy: -15.186
bonds (distance) P-C4' energy: -20.498
flat angles C4'-P-C4' energy: -18.077
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -33.262
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -322.104929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.104929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.414867 (E_RNA)
where:
Base-Base interactions energy: -221.377
where: short stacking energy: -103.838
Base-Backbone interact. energy: -0.125
local terms energy: -100.912823
where:
bonds (distance) C4'-P energy: -16.638
bonds (distance) P-C4' energy: -15.561
flat angles C4'-P-C4' energy: -22.613
flat angles P-C4'-P energy: -11.455
tors. eta vs tors. theta energy: -34.646
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -305.285224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.285224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.465101 (E_RNA)
where:
Base-Base interactions energy: -207.910
where: short stacking energy: -82.159
Base-Backbone interact. energy: -0.859
local terms energy: -96.696166
where:
bonds (distance) C4'-P energy: -21.753
bonds (distance) P-C4' energy: -20.235
flat angles C4'-P-C4' energy: -21.833
flat angles P-C4'-P energy: -10.421
tors. eta vs tors. theta energy: -22.454
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -306.528150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.528150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.903629 (E_RNA)
where:
Base-Base interactions energy: -206.867
where: short stacking energy: -90.676
Base-Backbone interact. energy: -0.948
local terms energy: -99.088573
where:
bonds (distance) C4'-P energy: -14.006
bonds (distance) P-C4' energy: -20.817
flat angles C4'-P-C4' energy: -23.321
flat angles P-C4'-P energy: -12.381
tors. eta vs tors. theta energy: -28.563
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -308.643505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.643505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.191057 (E_RNA)
where:
Base-Base interactions energy: -201.650
where: short stacking energy: -93.478
Base-Backbone interact. energy: -0.113
local terms energy: -107.428290
where:
bonds (distance) C4'-P energy: -19.137
bonds (distance) P-C4' energy: -21.996
flat angles C4'-P-C4' energy: -20.996
flat angles P-C4'-P energy: -14.771
tors. eta vs tors. theta energy: -30.529
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -263.163963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.163963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.320909 (E_RNA)
where:
Base-Base interactions energy: -181.017
where: short stacking energy: -70.901
Base-Backbone interact. energy: -1.174
local terms energy: -81.130239
where:
bonds (distance) C4'-P energy: -17.397
bonds (distance) P-C4' energy: -16.682
flat angles C4'-P-C4' energy: -18.371
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -17.757
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -287.483277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.483277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.862591 (E_RNA)
where:
Base-Base interactions energy: -193.973
where: short stacking energy: -75.287
Base-Backbone interact. energy: 0.977
local terms energy: -94.866160
where:
bonds (distance) C4'-P energy: -17.293
bonds (distance) P-C4' energy: -18.116
flat angles C4'-P-C4' energy: -16.790
flat angles P-C4'-P energy: -14.585
tors. eta vs tors. theta energy: -28.083
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -355.491370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.491370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.577946 (E_RNA)
where:
Base-Base interactions energy: -234.743
where: short stacking energy: -106.305
Base-Backbone interact. energy: -0.737
local terms energy: -120.098587
where:
bonds (distance) C4'-P energy: -18.966
bonds (distance) P-C4' energy: -20.628
flat angles C4'-P-C4' energy: -25.678
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -34.359
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -368.691107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.691107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.695903 (E_RNA)
where:
Base-Base interactions energy: -267.000
where: short stacking energy: -98.522
Base-Backbone interact. energy: -0.593
local terms energy: -101.103047
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -22.757
flat angles C4'-P-C4' energy: -21.251
flat angles P-C4'-P energy: -11.156
tors. eta vs tors. theta energy: -29.151
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -343.389038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.389038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.847097 (E_RNA)
where:
Base-Base interactions energy: -233.521
where: short stacking energy: -113.057
Base-Backbone interact. energy: -0.686
local terms energy: -109.640051
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -21.298
flat angles C4'-P-C4' energy: -22.779
flat angles P-C4'-P energy: -19.439
tors. eta vs tors. theta energy: -30.878
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -327.208319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.208319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.266010 (E_RNA)
where:
Base-Base interactions energy: -213.969
where: short stacking energy: -98.612
Base-Backbone interact. energy: -0.077
local terms energy: -113.219570
where:
bonds (distance) C4'-P energy: -19.729
bonds (distance) P-C4' energy: -22.240
flat angles C4'-P-C4' energy: -23.902
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -30.235
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -306.027170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.027170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.103580 (E_RNA)
where:
Base-Base interactions energy: -205.956
where: short stacking energy: -81.939
Base-Backbone interact. energy: -1.737
local terms energy: -98.410733
where:
bonds (distance) C4'-P energy: -22.801
bonds (distance) P-C4' energy: -16.914
flat angles C4'-P-C4' energy: -23.218
flat angles P-C4'-P energy: -16.862
tors. eta vs tors. theta energy: -18.616
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -317.409042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.409042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.850418 (E_RNA)
where:
Base-Base interactions energy: -211.495
where: short stacking energy: -95.210
Base-Backbone interact. energy: -0.072
local terms energy: -106.283757
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -21.919
flat angles P-C4'-P energy: -14.327
tors. eta vs tors. theta energy: -25.522
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -309.029251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.029251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.162193 (E_RNA)
where:
Base-Base interactions energy: -205.918
where: short stacking energy: -91.899
Base-Backbone interact. energy: -0.324
local terms energy: -102.921110
where:
bonds (distance) C4'-P energy: -20.403
bonds (distance) P-C4' energy: -22.276
flat angles C4'-P-C4' energy: -16.980
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -26.443
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -294.815841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.815841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.026608 (E_RNA)
where:
Base-Base interactions energy: -209.088
where: short stacking energy: -83.870
Base-Backbone interact. energy: 1.180
local terms energy: -87.117896
where:
bonds (distance) C4'-P energy: -18.508
bonds (distance) P-C4' energy: -23.064
flat angles C4'-P-C4' energy: -16.318
flat angles P-C4'-P energy: -10.443
tors. eta vs tors. theta energy: -18.785
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -291.109284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.109284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.616452 (E_RNA)
where:
Base-Base interactions energy: -198.525
where: short stacking energy: -82.787
Base-Backbone interact. energy: -0.702
local terms energy: -92.389469
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -20.300
flat angles C4'-P-C4' energy: -23.387
flat angles P-C4'-P energy: -10.085
tors. eta vs tors. theta energy: -23.236
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -265.130563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.130563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.294115 (E_RNA)
where:
Base-Base interactions energy: -189.178
where: short stacking energy: -73.813
Base-Backbone interact. energy: -0.101
local terms energy: -76.015678
where:
bonds (distance) C4'-P energy: -11.534
bonds (distance) P-C4' energy: -15.583
flat angles C4'-P-C4' energy: -19.198
flat angles P-C4'-P energy: -11.324
tors. eta vs tors. theta energy: -18.376
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -357.020901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.020901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.241701 (E_RNA)
where:
Base-Base interactions energy: -235.259
where: short stacking energy: -108.781
Base-Backbone interact. energy: -0.827
local terms energy: -121.155385
where:
bonds (distance) C4'-P energy: -22.648
bonds (distance) P-C4' energy: -22.951
flat angles C4'-P-C4' energy: -24.203
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -33.800
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -350.739869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.739869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.990109 (E_RNA)
where:
Base-Base interactions energy: -235.114
where: short stacking energy: -109.208
Base-Backbone interact. energy: 2.935
local terms energy: -118.810733
where:
bonds (distance) C4'-P energy: -20.373
bonds (distance) P-C4' energy: -19.435
flat angles C4'-P-C4' energy: -24.345
flat angles P-C4'-P energy: -20.179
tors. eta vs tors. theta energy: -34.478
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -354.288269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.288269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.306800 (E_RNA)
where:
Base-Base interactions energy: -249.709
where: short stacking energy: -90.400
Base-Backbone interact. energy: -0.334
local terms energy: -104.263406
where:
bonds (distance) C4'-P energy: -21.281
bonds (distance) P-C4' energy: -24.455
flat angles C4'-P-C4' energy: -24.197
flat angles P-C4'-P energy: -10.451
tors. eta vs tors. theta energy: -23.879
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -324.111837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.111837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.209438 (E_RNA)
where:
Base-Base interactions energy: -225.971
where: short stacking energy: -88.671
Base-Backbone interact. energy: -0.148
local terms energy: -98.089862
where:
bonds (distance) C4'-P energy: -19.243
bonds (distance) P-C4' energy: -22.786
flat angles C4'-P-C4' energy: -23.079
flat angles P-C4'-P energy: -11.753
tors. eta vs tors. theta energy: -21.230
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -303.854282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.854282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.288375 (E_RNA)
where:
Base-Base interactions energy: -208.103
where: short stacking energy: -90.834
Base-Backbone interact. energy: -0.597
local terms energy: -95.587930
where:
bonds (distance) C4'-P energy: -15.417
bonds (distance) P-C4' energy: -22.204
flat angles C4'-P-C4' energy: -21.777
flat angles P-C4'-P energy: -10.537
tors. eta vs tors. theta energy: -25.653
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -312.685103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.685103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.889365 (E_RNA)
where:
Base-Base interactions energy: -213.147
where: short stacking energy: -96.515
Base-Backbone interact. energy: -0.303
local terms energy: -99.439773
where:
bonds (distance) C4'-P energy: -14.110
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -21.135
flat angles P-C4'-P energy: -13.922
tors. eta vs tors. theta energy: -30.513
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -302.164894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.164894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.285301 (E_RNA)
where:
Base-Base interactions energy: -205.506
where: short stacking energy: -85.849
Base-Backbone interact. energy: -0.078
local terms energy: -96.700486
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -20.010
flat angles C4'-P-C4' energy: -19.019
flat angles P-C4'-P energy: -10.270
tors. eta vs tors. theta energy: -29.905
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -317.534136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.534136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.602450 (E_RNA)
where:
Base-Base interactions energy: -211.491
where: short stacking energy: -100.137
Base-Backbone interact. energy: -0.003
local terms energy: -106.108873
where:
bonds (distance) C4'-P energy: -19.382
bonds (distance) P-C4' energy: -18.656
flat angles C4'-P-C4' energy: -23.163
flat angles P-C4'-P energy: -14.858
tors. eta vs tors. theta energy: -30.050
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -285.296853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.296853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.547847 (E_RNA)
where:
Base-Base interactions energy: -198.604
where: short stacking energy: -77.405
Base-Backbone interact. energy: 0.471
local terms energy: -87.414389
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -24.825
flat angles C4'-P-C4' energy: -19.791
flat angles P-C4'-P energy: -8.440
tors. eta vs tors. theta energy: -16.994
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -286.766102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.766102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.044109 (E_RNA)
where:
Base-Base interactions energy: -205.388
where: short stacking energy: -86.139
Base-Backbone interact. energy: -0.013
local terms energy: -81.643360
where:
bonds (distance) C4'-P energy: -9.078
bonds (distance) P-C4' energy: -17.664
flat angles C4'-P-C4' energy: -22.235
flat angles P-C4'-P energy: -9.669
tors. eta vs tors. theta energy: -22.997
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -352.316884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.316884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.581991 (E_RNA)
where:
Base-Base interactions energy: -231.430
where: short stacking energy: -108.167
Base-Backbone interact. energy: -0.017
local terms energy: -121.135132
where:
bonds (distance) C4'-P energy: -21.857
bonds (distance) P-C4' energy: -22.489
flat angles C4'-P-C4' energy: -24.786
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -35.106
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -342.425477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.425477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.588351 (E_RNA)
where:
Base-Base interactions energy: -236.766
where: short stacking energy: -113.474
Base-Backbone interact. energy: -0.294
local terms energy: -105.528582
where:
bonds (distance) C4'-P energy: -19.533
bonds (distance) P-C4' energy: -12.456
flat angles C4'-P-C4' energy: -21.181
flat angles P-C4'-P energy: -16.188
tors. eta vs tors. theta energy: -36.171
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -337.040889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.040889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.069997 (E_RNA)
where:
Base-Base interactions energy: -227.213
where: short stacking energy: -96.784
Base-Backbone interact. energy: -1.080
local terms energy: -108.777534
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -21.173
flat angles C4'-P-C4' energy: -21.822
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -28.329
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -340.898260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.898260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.932413 (E_RNA)
where:
Base-Base interactions energy: -239.438
where: short stacking energy: -97.990
Base-Backbone interact. energy: 0.273
local terms energy: -101.767700
where:
bonds (distance) C4'-P energy: -16.903
bonds (distance) P-C4' energy: -26.118
flat angles C4'-P-C4' energy: -22.523
flat angles P-C4'-P energy: -13.706
tors. eta vs tors. theta energy: -22.518
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -328.331736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.331736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.351678 (E_RNA)
where:
Base-Base interactions energy: -226.168
where: short stacking energy: -97.986
Base-Backbone interact. energy: -0.100
local terms energy: -102.082925
where:
bonds (distance) C4'-P energy: -14.063
bonds (distance) P-C4' energy: -24.430
flat angles C4'-P-C4' energy: -22.760
flat angles P-C4'-P energy: -12.876
tors. eta vs tors. theta energy: -27.953
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -300.831452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.831452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.082528 (E_RNA)
where:
Base-Base interactions energy: -200.447
where: short stacking energy: -79.148
Base-Backbone interact. energy: -0.969
local terms energy: -99.666565
where:
bonds (distance) C4'-P energy: -17.990
bonds (distance) P-C4' energy: -22.393
flat angles C4'-P-C4' energy: -24.643
flat angles P-C4'-P energy: -16.849
tors. eta vs tors. theta energy: -17.792
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -316.233494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.233494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.481536 (E_RNA)
where:
Base-Base interactions energy: -213.864
where: short stacking energy: -103.325
Base-Backbone interact. energy: -0.065
local terms energy: -102.552409
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -20.883
flat angles C4'-P-C4' energy: -18.680
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -28.569
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -298.604100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.604100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.731777 (E_RNA)
where:
Base-Base interactions energy: -192.185
where: short stacking energy: -77.133
Base-Backbone interact. energy: -1.225
local terms energy: -105.321528
where:
bonds (distance) C4'-P energy: -20.632
bonds (distance) P-C4' energy: -24.106
flat angles C4'-P-C4' energy: -23.425
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -21.823
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -274.336733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.336733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.435660 (E_RNA)
where:
Base-Base interactions energy: -188.228
where: short stacking energy: -71.492
Base-Backbone interact. energy: 0.920
local terms energy: -87.127358
where:
bonds (distance) C4'-P energy: -20.527
bonds (distance) P-C4' energy: -14.378
flat angles C4'-P-C4' energy: -19.991
flat angles P-C4'-P energy: -12.813
tors. eta vs tors. theta energy: -19.418
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -264.710449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.710449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.175013 (E_RNA)
where:
Base-Base interactions energy: -192.088
where: short stacking energy: -80.448
Base-Backbone interact. energy: -0.327
local terms energy: -72.760504
where:
bonds (distance) C4'-P energy: -18.223
bonds (distance) P-C4' energy: -10.802
flat angles C4'-P-C4' energy: -18.228
flat angles P-C4'-P energy: -10.980
tors. eta vs tors. theta energy: -14.527
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -350.827619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.827619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.042040 (E_RNA)
where:
Base-Base interactions energy: -235.548
where: short stacking energy: -115.947
Base-Backbone interact. energy: -0.499
local terms energy: -114.994250
where:
bonds (distance) C4'-P energy: -20.901
bonds (distance) P-C4' energy: -22.576
flat angles C4'-P-C4' energy: -24.361
flat angles P-C4'-P energy: -14.137
tors. eta vs tors. theta energy: -33.020
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -348.504733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.504733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.571083 (E_RNA)
where:
Base-Base interactions energy: -228.697
where: short stacking energy: -106.599
Base-Backbone interact. energy: -0.842
local terms energy: -119.031829
where:
bonds (distance) C4'-P energy: -22.167
bonds (distance) P-C4' energy: -17.685
flat angles C4'-P-C4' energy: -24.276
flat angles P-C4'-P energy: -18.738
tors. eta vs tors. theta energy: -36.165
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -339.245169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.245169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.585991 (E_RNA)
where:
Base-Base interactions energy: -230.993
where: short stacking energy: -108.845
Base-Backbone interact. energy: 0.458
local terms energy: -109.051289
where:
bonds (distance) C4'-P energy: -21.150
bonds (distance) P-C4' energy: -22.375
flat angles C4'-P-C4' energy: -22.568
flat angles P-C4'-P energy: -10.580
tors. eta vs tors. theta energy: -32.378
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -344.904545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.904545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.045294 (E_RNA)
where:
Base-Base interactions energy: -252.595
where: short stacking energy: -94.979
Base-Backbone interact. energy: -0.883
local terms energy: -91.567659
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -21.456
flat angles C4'-P-C4' energy: -17.423
flat angles P-C4'-P energy: -8.716
tors. eta vs tors. theta energy: -21.679
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -332.174594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.174594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.229739 (E_RNA)
where:
Base-Base interactions energy: -237.446
where: short stacking energy: -96.820
Base-Backbone interact. energy: 0.867
local terms energy: -95.650078
where:
bonds (distance) C4'-P energy: -16.416
bonds (distance) P-C4' energy: -19.699
flat angles C4'-P-C4' energy: -19.664
flat angles P-C4'-P energy: -13.779
tors. eta vs tors. theta energy: -26.091
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -307.473205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.473205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.892972 (E_RNA)
where:
Base-Base interactions energy: -210.091
where: short stacking energy: -80.969
Base-Backbone interact. energy: -1.382
local terms energy: -96.419216
where:
bonds (distance) C4'-P energy: -21.487
bonds (distance) P-C4' energy: -17.210
flat angles C4'-P-C4' energy: -19.556
flat angles P-C4'-P energy: -16.626
tors. eta vs tors. theta energy: -21.540
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -310.380085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.380085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.555087 (E_RNA)
where:
Base-Base interactions energy: -214.104
where: short stacking energy: -90.228
Base-Backbone interact. energy: 0.922
local terms energy: -97.373494
where:
bonds (distance) C4'-P energy: -12.754
bonds (distance) P-C4' energy: -20.702
flat angles C4'-P-C4' energy: -21.842
flat angles P-C4'-P energy: -11.390
tors. eta vs tors. theta energy: -30.686
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -302.844487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.844487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.050361 (E_RNA)
where:
Base-Base interactions energy: -199.068
where: short stacking energy: -83.531
Base-Backbone interact. energy: -2.330
local terms energy: -101.653172
where:
bonds (distance) C4'-P energy: -11.878
bonds (distance) P-C4' energy: -22.452
flat angles C4'-P-C4' energy: -22.477
flat angles P-C4'-P energy: -18.333
tors. eta vs tors. theta energy: -26.513
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -267.998753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.998753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.925771 (E_RNA)
where:
Base-Base interactions energy: -189.975
where: short stacking energy: -78.889
Base-Backbone interact. energy: -0.210
local terms energy: -78.741004
where:
bonds (distance) C4'-P energy: -18.109
bonds (distance) P-C4' energy: -12.957
flat angles C4'-P-C4' energy: -20.616
flat angles P-C4'-P energy: -5.875
tors. eta vs tors. theta energy: -21.183
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -283.856379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.856379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.233151 (E_RNA)
where:
Base-Base interactions energy: -188.379
where: short stacking energy: -84.694
Base-Backbone interact. energy: -1.360
local terms energy: -97.493640
where:
bonds (distance) C4'-P energy: -20.681
bonds (distance) P-C4' energy: -21.023
flat angles C4'-P-C4' energy: -21.564
flat angles P-C4'-P energy: -8.722
tors. eta vs tors. theta energy: -25.504
Dist. restrs. and SS energy: 3.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -353.085093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.085093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.259893 (E_RNA)
where:
Base-Base interactions energy: -235.305
where: short stacking energy: -105.540
Base-Backbone interact. energy: -0.390
local terms energy: -117.564527
where:
bonds (distance) C4'-P energy: -23.343
bonds (distance) P-C4' energy: -23.175
flat angles C4'-P-C4' energy: -24.249
flat angles P-C4'-P energy: -17.534
tors. eta vs tors. theta energy: -29.263
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -348.227167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.227167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.488905 (E_RNA)
where:
Base-Base interactions energy: -233.539
where: short stacking energy: -115.293
Base-Backbone interact. energy: -0.102
local terms energy: -114.847358
where:
bonds (distance) C4'-P energy: -20.336
bonds (distance) P-C4' energy: -20.526
flat angles C4'-P-C4' energy: -23.629
flat angles P-C4'-P energy: -16.136
tors. eta vs tors. theta energy: -34.221
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -351.417992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.417992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.727457 (E_RNA)
where:
Base-Base interactions energy: -256.735
where: short stacking energy: -100.675
Base-Backbone interact. energy: -0.600
local terms energy: -94.392661
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -14.728
flat angles C4'-P-C4' energy: -19.060
flat angles P-C4'-P energy: -17.109
tors. eta vs tors. theta energy: -24.753
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -326.862792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.862792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.031668 (E_RNA)
where:
Base-Base interactions energy: -224.259
where: short stacking energy: -101.303
Base-Backbone interact. energy: -0.099
local terms energy: -102.673620
where:
bonds (distance) C4'-P energy: -18.050
bonds (distance) P-C4' energy: -14.690
flat angles C4'-P-C4' energy: -22.529
flat angles P-C4'-P energy: -16.267
tors. eta vs tors. theta energy: -31.138
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -322.396524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.396524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.446830 (E_RNA)
where:
Base-Base interactions energy: -228.202
where: short stacking energy: -95.807
Base-Backbone interact. energy: -0.103
local terms energy: -94.140860
where:
bonds (distance) C4'-P energy: -18.856
bonds (distance) P-C4' energy: -19.958
flat angles C4'-P-C4' energy: -21.497
flat angles P-C4'-P energy: -12.147
tors. eta vs tors. theta energy: -21.681
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -293.778585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.778585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.267013 (E_RNA)
where:
Base-Base interactions energy: -201.098
where: short stacking energy: -89.025
Base-Backbone interact. energy: -0.017
local terms energy: -93.152336
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -21.241
flat angles P-C4'-P energy: -9.638
tors. eta vs tors. theta energy: -22.413
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -302.696258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.696258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.776264 (E_RNA)
where:
Base-Base interactions energy: -209.871
where: short stacking energy: -88.811
Base-Backbone interact. energy: -0.509
local terms energy: -92.396499
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -19.403
flat angles C4'-P-C4' energy: -15.009
flat angles P-C4'-P energy: -12.619
tors. eta vs tors. theta energy: -27.848
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -263.933334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.933334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.276997 (E_RNA)
where:
Base-Base interactions energy: -177.254
where: short stacking energy: -69.001
Base-Backbone interact. energy: -1.424
local terms energy: -85.598983
where:
bonds (distance) C4'-P energy: -15.641
bonds (distance) P-C4' energy: -19.059
flat angles C4'-P-C4' energy: -23.441
flat angles P-C4'-P energy: -11.924
tors. eta vs tors. theta energy: -15.535
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -281.714124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.714124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.877986 (E_RNA)
where:
Base-Base interactions energy: -193.393
where: short stacking energy: -74.631
Base-Backbone interact. energy: -0.164
local terms energy: -88.321485
where:
bonds (distance) C4'-P energy: -21.265
bonds (distance) P-C4' energy: -14.233
flat angles C4'-P-C4' energy: -24.339
flat angles P-C4'-P energy: -10.144
tors. eta vs tors. theta energy: -18.340
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -243.826006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.826006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.939302 (E_RNA)
where:
Base-Base interactions energy: -174.276
where: short stacking energy: -72.273
Base-Backbone interact. energy: 0.098
local terms energy: -71.761160
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -8.575
flat angles C4'-P-C4' energy: -19.414
flat angles P-C4'-P energy: -7.525
tors. eta vs tors. theta energy: -17.790
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -364.259547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.259547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.341853 (E_RNA)
where:
Base-Base interactions energy: -249.878
where: short stacking energy: -107.633
Base-Backbone interact. energy: -1.181
local terms energy: -113.282315
where:
bonds (distance) C4'-P energy: -23.806
bonds (distance) P-C4' energy: -23.944
flat angles C4'-P-C4' energy: -24.503
flat angles P-C4'-P energy: -13.800
tors. eta vs tors. theta energy: -27.229
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -336.565711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.565711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.651426 (E_RNA)
where:
Base-Base interactions energy: -232.641
where: short stacking energy: -84.996
Base-Backbone interact. energy: -1.511
local terms energy: -102.499470
where:
bonds (distance) C4'-P energy: -17.418
bonds (distance) P-C4' energy: -19.771
flat angles C4'-P-C4' energy: -24.429
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -22.084
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -339.941587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.941587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.213815 (E_RNA)
where:
Base-Base interactions energy: -225.475
where: short stacking energy: -103.581
Base-Backbone interact. energy: -0.680
local terms energy: -114.058831
where:
bonds (distance) C4'-P energy: -15.758
bonds (distance) P-C4' energy: -24.418
flat angles C4'-P-C4' energy: -25.077
flat angles P-C4'-P energy: -14.386
tors. eta vs tors. theta energy: -34.420
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -327.625270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.625270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.382212 (E_RNA)
where:
Base-Base interactions energy: -224.865
where: short stacking energy: -103.886
Base-Backbone interact. energy: -0.372
local terms energy: -103.145970
where:
bonds (distance) C4'-P energy: -20.089
bonds (distance) P-C4' energy: -19.270
flat angles C4'-P-C4' energy: -22.768
flat angles P-C4'-P energy: -14.906
tors. eta vs tors. theta energy: -26.113
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -326.910119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.910119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.296587 (E_RNA)
where:
Base-Base interactions energy: -224.389
where: short stacking energy: -107.668
Base-Backbone interact. energy: 0.614
local terms energy: -103.521346
where:
bonds (distance) C4'-P energy: -21.595
bonds (distance) P-C4' energy: -19.378
flat angles C4'-P-C4' energy: -14.278
flat angles P-C4'-P energy: -14.915
tors. eta vs tors. theta energy: -33.354
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -313.219659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.219659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.247689 (E_RNA)
where:
Base-Base interactions energy: -219.123
where: short stacking energy: -78.630
Base-Backbone interact. energy: -1.577
local terms energy: -92.547532
where:
bonds (distance) C4'-P energy: -18.826
bonds (distance) P-C4' energy: -17.276
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -15.571
tors. eta vs tors. theta energy: -22.386
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -306.197545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.197545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.453284 (E_RNA)
where:
Base-Base interactions energy: -207.835
where: short stacking energy: -82.886
Base-Backbone interact. energy: -0.202
local terms energy: -98.416272
where:
bonds (distance) C4'-P energy: -20.192
bonds (distance) P-C4' energy: -20.097
flat angles C4'-P-C4' energy: -20.362
flat angles P-C4'-P energy: -9.751
tors. eta vs tors. theta energy: -28.015
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -294.325208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.325208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.385129 (E_RNA)
where:
Base-Base interactions energy: -203.972
where: short stacking energy: -77.658
Base-Backbone interact. energy: -0.748
local terms energy: -89.665722
where:
bonds (distance) C4'-P energy: -10.534
bonds (distance) P-C4' energy: -15.229
flat angles C4'-P-C4' energy: -20.820
flat angles P-C4'-P energy: -17.496
tors. eta vs tors. theta energy: -25.586
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -261.723746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.723746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.842266 (E_RNA)
where:
Base-Base interactions energy: -177.760
where: short stacking energy: -76.288
Base-Backbone interact. energy: -0.107
local terms energy: -84.974890
where:
bonds (distance) C4'-P energy: -13.577
bonds (distance) P-C4' energy: -18.992
flat angles C4'-P-C4' energy: -18.970
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -20.587
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -190.783951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.783951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.317565 (E_RNA)
where:
Base-Base interactions energy: -108.795
where: short stacking energy: -53.433
Base-Backbone interact. energy: -0.448
local terms energy: -88.074513
where:
bonds (distance) C4'-P energy: -22.392
bonds (distance) P-C4' energy: -25.633
flat angles C4'-P-C4' energy: -12.919
flat angles P-C4'-P energy: -12.899
tors. eta vs tors. theta energy: -14.231
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -341.705075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.705075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.952057 (E_RNA)
where:
Base-Base interactions energy: -229.496
where: short stacking energy: -94.250
Base-Backbone interact. energy: -0.837
local terms energy: -111.618602
where:
bonds (distance) C4'-P energy: -24.291
bonds (distance) P-C4' energy: -23.526
flat angles C4'-P-C4' energy: -23.694
flat angles P-C4'-P energy: -14.230
tors. eta vs tors. theta energy: -25.879
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -339.569846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.569846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.633762 (E_RNA)
where:
Base-Base interactions energy: -230.458
where: short stacking energy: -94.151
Base-Backbone interact. energy: -1.193
local terms energy: -107.982808
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -26.558
flat angles C4'-P-C4' energy: -22.031
flat angles P-C4'-P energy: -16.088
tors. eta vs tors. theta energy: -24.752
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -321.255541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.255541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.382712 (E_RNA)
where:
Base-Base interactions energy: -222.691
where: short stacking energy: -93.982
Base-Backbone interact. energy: -2.869
local terms energy: -95.822233
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -20.471
flat angles C4'-P-C4' energy: -16.344
flat angles P-C4'-P energy: -13.573
tors. eta vs tors. theta energy: -26.649
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -333.000628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.000628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.350460 (E_RNA)
where:
Base-Base interactions energy: -212.896
where: short stacking energy: -99.053
Base-Backbone interact. energy: -1.199
local terms energy: -119.255161
where:
bonds (distance) C4'-P energy: -21.371
bonds (distance) P-C4' energy: -22.602
flat angles C4'-P-C4' energy: -24.556
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -31.070
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -330.070134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.070134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.124856 (E_RNA)
where:
Base-Base interactions energy: -226.563
where: short stacking energy: -97.957
Base-Backbone interact. energy: -0.080
local terms energy: -103.481877
where:
bonds (distance) C4'-P energy: -14.935
bonds (distance) P-C4' energy: -17.215
flat angles C4'-P-C4' energy: -24.385
flat angles P-C4'-P energy: -17.066
tors. eta vs tors. theta energy: -29.880
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -314.586679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.586679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.750930 (E_RNA)
where:
Base-Base interactions energy: -218.481
where: short stacking energy: -94.809
Base-Backbone interact. energy: -0.815
local terms energy: -95.455061
where:
bonds (distance) C4'-P energy: -8.704
bonds (distance) P-C4' energy: -17.418
flat angles C4'-P-C4' energy: -20.804
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -29.789
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -305.824986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.824986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.041580 (E_RNA)
where:
Base-Base interactions energy: -216.625
where: short stacking energy: -87.108
Base-Backbone interact. energy: 0.082
local terms energy: -89.497750
where:
bonds (distance) C4'-P energy: -19.336
bonds (distance) P-C4' energy: -14.844
flat angles C4'-P-C4' energy: -21.789
flat angles P-C4'-P energy: -11.165
tors. eta vs tors. theta energy: -22.363
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -301.991081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.991081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.493304 (E_RNA)
where:
Base-Base interactions energy: -199.971
where: short stacking energy: -83.365
Base-Backbone interact. energy: -0.595
local terms energy: -101.927326
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -22.892
flat angles P-C4'-P energy: -16.392
tors. eta vs tors. theta energy: -23.544
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -281.974556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.974556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.156566 (E_RNA)
where:
Base-Base interactions energy: -190.126
where: short stacking energy: -75.522
Base-Backbone interact. energy: -0.824
local terms energy: -91.206134
where:
bonds (distance) C4'-P energy: -14.457
bonds (distance) P-C4' energy: -22.682
flat angles C4'-P-C4' energy: -14.208
flat angles P-C4'-P energy: -12.281
tors. eta vs tors. theta energy: -27.578
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -196.121755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.121755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.513511 (E_RNA)
where:
Base-Base interactions energy: -126.553
where: short stacking energy: -54.755
Base-Backbone interact. energy: 1.258
local terms energy: -76.218491
where:
bonds (distance) C4'-P energy: -11.730
bonds (distance) P-C4' energy: -20.104
flat angles C4'-P-C4' energy: -18.911
flat angles P-C4'-P energy: -14.616
tors. eta vs tors. theta energy: -10.858
Dist. restrs. and SS energy: 5.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -334.238337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.238337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.317250 (E_RNA)
where:
Base-Base interactions energy: -231.324
where: short stacking energy: -96.167
Base-Backbone interact. energy: -0.263
local terms energy: -102.730717
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -20.674
flat angles C4'-P-C4' energy: -24.578
flat angles P-C4'-P energy: -11.977
tors. eta vs tors. theta energy: -24.614
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -343.171564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.171564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.617700 (E_RNA)
where:
Base-Base interactions energy: -230.657
where: short stacking energy: -103.386
Base-Backbone interact. energy: -0.100
local terms energy: -112.860223
where:
bonds (distance) C4'-P energy: -22.221
bonds (distance) P-C4' energy: -23.948
flat angles C4'-P-C4' energy: -22.739
flat angles P-C4'-P energy: -14.820
tors. eta vs tors. theta energy: -29.131
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -343.435925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.435925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.448814 (E_RNA)
where:
Base-Base interactions energy: -228.822
where: short stacking energy: -108.525
Base-Backbone interact. energy: -0.912
local terms energy: -113.714083
where:
bonds (distance) C4'-P energy: -21.948
bonds (distance) P-C4' energy: -23.416
flat angles C4'-P-C4' energy: -20.902
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: -32.185
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -334.216959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.216959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.511448 (E_RNA)
where:
Base-Base interactions energy: -224.330
where: short stacking energy: -101.686
Base-Backbone interact. energy: 1.328
local terms energy: -111.509998
where:
bonds (distance) C4'-P energy: -17.249
bonds (distance) P-C4' energy: -24.326
flat angles C4'-P-C4' energy: -26.598
flat angles P-C4'-P energy: -13.681
tors. eta vs tors. theta energy: -29.655
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -318.791324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.791324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.396428 (E_RNA)
where:
Base-Base interactions energy: -214.201
where: short stacking energy: -97.885
Base-Backbone interact. energy: 1.444
local terms energy: -106.639740
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -19.413
flat angles C4'-P-C4' energy: -22.464
flat angles P-C4'-P energy: -14.123
tors. eta vs tors. theta energy: -28.260
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -309.668128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.668128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.956549 (E_RNA)
where:
Base-Base interactions energy: -210.460
where: short stacking energy: -81.181
Base-Backbone interact. energy: -1.553
local terms energy: -97.944234
where:
bonds (distance) C4'-P energy: -19.162
bonds (distance) P-C4' energy: -19.036
flat angles C4'-P-C4' energy: -16.040
flat angles P-C4'-P energy: -16.662
tors. eta vs tors. theta energy: -27.045
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -308.977158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.977158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.998394 (E_RNA)
where:
Base-Base interactions energy: -208.630
where: short stacking energy: -86.739
Base-Backbone interact. energy: 0.076
local terms energy: -100.444748
where:
bonds (distance) C4'-P energy: -17.297
bonds (distance) P-C4' energy: -21.908
flat angles C4'-P-C4' energy: -21.073
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -24.460
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -304.982535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.982535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.407874 (E_RNA)
where:
Base-Base interactions energy: -212.705
where: short stacking energy: -103.699
Base-Backbone interact. energy: -0.277
local terms energy: -92.426113
where:
bonds (distance) C4'-P energy: -17.982
bonds (distance) P-C4' energy: -15.388
flat angles C4'-P-C4' energy: -22.523
flat angles P-C4'-P energy: -9.588
tors. eta vs tors. theta energy: -26.944
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -286.907952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.907952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.282176 (E_RNA)
where:
Base-Base interactions energy: -193.484
where: short stacking energy: -80.851
Base-Backbone interact. energy: -0.323
local terms energy: -93.475755
where:
bonds (distance) C4'-P energy: -13.274
bonds (distance) P-C4' energy: -20.618
flat angles C4'-P-C4' energy: -22.289
flat angles P-C4'-P energy: -10.672
tors. eta vs tors. theta energy: -26.622
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -193.638594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.638594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.366890 (E_RNA)
where:
Base-Base interactions energy: -140.630
where: short stacking energy: -47.439
Base-Backbone interact. energy: 0.230
local terms energy: -59.966649
where:
bonds (distance) C4'-P energy: -14.035
bonds (distance) P-C4' energy: -11.602
flat angles C4'-P-C4' energy: -11.010
flat angles P-C4'-P energy: -10.783
tors. eta vs tors. theta energy: -12.536
Dist. restrs. and SS energy: 6.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -359.140689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.140689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.241891 (E_RNA)
where:
Base-Base interactions energy: -246.501
where: short stacking energy: -111.650
Base-Backbone interact. energy: -0.392
local terms energy: -112.349087
where:
bonds (distance) C4'-P energy: -23.644
bonds (distance) P-C4' energy: -21.169
flat angles C4'-P-C4' energy: -22.698
flat angles P-C4'-P energy: -14.578
tors. eta vs tors. theta energy: -30.259
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -346.628153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.628153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.691354 (E_RNA)
where:
Base-Base interactions energy: -234.276
where: short stacking energy: -107.673
Base-Backbone interact. energy: -0.730
local terms energy: -111.686261
where:
bonds (distance) C4'-P energy: -24.497
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -24.720
flat angles P-C4'-P energy: -13.084
tors. eta vs tors. theta energy: -27.424
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -338.170278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.170278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.380371 (E_RNA)
where:
Base-Base interactions energy: -225.048
where: short stacking energy: -102.570
Base-Backbone interact. energy: -0.850
local terms energy: -112.482757
where:
bonds (distance) C4'-P energy: -21.095
bonds (distance) P-C4' energy: -20.193
flat angles C4'-P-C4' energy: -22.533
flat angles P-C4'-P energy: -16.718
tors. eta vs tors. theta energy: -31.944
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -327.975367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.975367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.046649 (E_RNA)
where:
Base-Base interactions energy: -220.389
where: short stacking energy: -91.348
Base-Backbone interact. energy: -0.268
local terms energy: -107.389707
where:
bonds (distance) C4'-P energy: -20.832
bonds (distance) P-C4' energy: -23.567
flat angles C4'-P-C4' energy: -21.500
flat angles P-C4'-P energy: -14.004
tors. eta vs tors. theta energy: -27.486
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -319.871903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.871903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.432922 (E_RNA)
where:
Base-Base interactions energy: -219.745
where: short stacking energy: -96.688
Base-Backbone interact. energy: -0.887
local terms energy: -99.800829
where:
bonds (distance) C4'-P energy: -17.696
bonds (distance) P-C4' energy: -16.383
flat angles C4'-P-C4' energy: -26.192
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -25.662
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -304.096386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.096386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.379703 (E_RNA)
where:
Base-Base interactions energy: -203.534
where: short stacking energy: -89.519
Base-Backbone interact. energy: -0.255
local terms energy: -100.590118
where:
bonds (distance) C4'-P energy: -20.178
bonds (distance) P-C4' energy: -14.924
flat angles C4'-P-C4' energy: -23.059
flat angles P-C4'-P energy: -14.025
tors. eta vs tors. theta energy: -28.405
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -302.495039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.495039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.662327 (E_RNA)
where:
Base-Base interactions energy: -206.761
where: short stacking energy: -86.719
Base-Backbone interact. energy: -1.327
local terms energy: -94.574509
where:
bonds (distance) C4'-P energy: -20.121
bonds (distance) P-C4' energy: -14.622
flat angles C4'-P-C4' energy: -20.628
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: -26.268
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -297.644993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.644993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.030025 (E_RNA)
where:
Base-Base interactions energy: -200.209
where: short stacking energy: -83.345
Base-Backbone interact. energy: -0.536
local terms energy: -97.284109
where:
bonds (distance) C4'-P energy: -21.393
bonds (distance) P-C4' energy: -20.737
flat angles C4'-P-C4' energy: -20.614
flat angles P-C4'-P energy: -14.652
tors. eta vs tors. theta energy: -19.888
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -287.045533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.045533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.208402 (E_RNA)
where:
Base-Base interactions energy: -200.224
where: short stacking energy: -70.820
Base-Backbone interact. energy: -0.523
local terms energy: -86.461281
where:
bonds (distance) C4'-P energy: -14.478
bonds (distance) P-C4' energy: -17.011
flat angles C4'-P-C4' energy: -20.783
flat angles P-C4'-P energy: -11.806
tors. eta vs tors. theta energy: -22.384
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -197.825407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.825407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.494182 (E_RNA)
where:
Base-Base interactions energy: -127.046
where: short stacking energy: -51.966
Base-Backbone interact. energy: -0.254
local terms energy: -79.194472
where:
bonds (distance) C4'-P energy: -17.827
bonds (distance) P-C4' energy: -20.453
flat angles C4'-P-C4' energy: -13.881
flat angles P-C4'-P energy: -16.562
tors. eta vs tors. theta energy: -10.471
Dist. restrs. and SS energy: 8.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -351.802687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.802687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.936888 (E_RNA)
where:
Base-Base interactions energy: -245.241
where: short stacking energy: -111.541
Base-Backbone interact. energy: -0.036
local terms energy: -106.659927
where:
bonds (distance) C4'-P energy: -23.666
bonds (distance) P-C4' energy: -15.221
flat angles C4'-P-C4' energy: -21.955
flat angles P-C4'-P energy: -16.516
tors. eta vs tors. theta energy: -29.301
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -339.484769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.484769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.517328 (E_RNA)
where:
Base-Base interactions energy: -228.920
where: short stacking energy: -94.334
Base-Backbone interact. energy: -0.120
local terms energy: -110.476724
where:
bonds (distance) C4'-P energy: -22.502
bonds (distance) P-C4' energy: -19.943
flat angles C4'-P-C4' energy: -20.581
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -27.725
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -343.130809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.130809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.558368 (E_RNA)
where:
Base-Base interactions energy: -231.466
where: short stacking energy: -111.111
Base-Backbone interact. energy: -0.028
local terms energy: -112.064205
where:
bonds (distance) C4'-P energy: -18.847
bonds (distance) P-C4' energy: -25.863
flat angles C4'-P-C4' energy: -24.061
flat angles P-C4'-P energy: -11.230
tors. eta vs tors. theta energy: -32.064
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -326.383387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.383387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.634356 (E_RNA)
where:
Base-Base interactions energy: -222.690
where: short stacking energy: -107.207
Base-Backbone interact. energy: -0.002
local terms energy: -103.942107
where:
bonds (distance) C4'-P energy: -19.893
bonds (distance) P-C4' energy: -15.029
flat angles C4'-P-C4' energy: -23.215
flat angles P-C4'-P energy: -13.525
tors. eta vs tors. theta energy: -32.280
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -318.606846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.606846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.929059 (E_RNA)
where:
Base-Base interactions energy: -219.527
where: short stacking energy: -85.694
Base-Backbone interact. energy: -0.461
local terms energy: -98.941272
where:
bonds (distance) C4'-P energy: -15.128
bonds (distance) P-C4' energy: -23.207
flat angles C4'-P-C4' energy: -21.207
flat angles P-C4'-P energy: -14.793
tors. eta vs tors. theta energy: -24.606
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -313.770098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.770098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.993908 (E_RNA)
where:
Base-Base interactions energy: -218.748
where: short stacking energy: -95.019
Base-Backbone interact. energy: -1.211
local terms energy: -94.035450
where:
bonds (distance) C4'-P energy: -15.269
bonds (distance) P-C4' energy: -14.479
flat angles C4'-P-C4' energy: -22.667
flat angles P-C4'-P energy: -16.875
tors. eta vs tors. theta energy: -24.746
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -310.686103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.686103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.997122 (E_RNA)
where:
Base-Base interactions energy: -210.206
where: short stacking energy: -88.948
Base-Backbone interact. energy: 0.274
local terms energy: -101.064642
where:
bonds (distance) C4'-P energy: -21.180
bonds (distance) P-C4' energy: -21.467
flat angles C4'-P-C4' energy: -17.526
flat angles P-C4'-P energy: -15.749
tors. eta vs tors. theta energy: -25.143
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -303.631557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.631557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.091991 (E_RNA)
where:
Base-Base interactions energy: -203.861
where: short stacking energy: -83.780
Base-Backbone interact. energy: -0.510
local terms energy: -99.721039
where:
bonds (distance) C4'-P energy: -19.368
bonds (distance) P-C4' energy: -21.869
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -21.960
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -281.642204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.642204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.838930 (E_RNA)
where:
Base-Base interactions energy: -194.525
where: short stacking energy: -72.744
Base-Backbone interact. energy: -0.143
local terms energy: -87.170747
where:
bonds (distance) C4'-P energy: -18.415
bonds (distance) P-C4' energy: -17.654
flat angles C4'-P-C4' energy: -17.825
flat angles P-C4'-P energy: -15.334
tors. eta vs tors. theta energy: -17.943
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -211.320440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.320440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.467915 (E_RNA)
where:
Base-Base interactions energy: -156.315
where: short stacking energy: -63.395
Base-Backbone interact. energy: 1.266
local terms energy: -62.419346
where:
bonds (distance) C4'-P energy: -14.544
bonds (distance) P-C4' energy: -8.756
flat angles C4'-P-C4' energy: -12.904
flat angles P-C4'-P energy: -8.385
tors. eta vs tors. theta energy: -17.830
Dist. restrs. and SS energy: 6.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -344.420448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.420448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.669219 (E_RNA)
where:
Base-Base interactions energy: -230.316
where: short stacking energy: -97.280
Base-Backbone interact. energy: -2.214
local terms energy: -112.139959
where:
bonds (distance) C4'-P energy: -20.374
bonds (distance) P-C4' energy: -22.570
flat angles C4'-P-C4' energy: -24.706
flat angles P-C4'-P energy: -14.520
tors. eta vs tors. theta energy: -29.969
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -346.308117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.308117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.413758 (E_RNA)
where:
Base-Base interactions energy: -232.965
where: short stacking energy: -99.619
Base-Backbone interact. energy: 0.451
local terms energy: -113.900583
where:
bonds (distance) C4'-P energy: -23.661
bonds (distance) P-C4' energy: -21.488
flat angles C4'-P-C4' energy: -24.142
flat angles P-C4'-P energy: -16.781
tors. eta vs tors. theta energy: -27.828
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -345.029507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.029507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.066560 (E_RNA)
where:
Base-Base interactions energy: -233.035
where: short stacking energy: -101.190
Base-Backbone interact. energy: -1.244
local terms energy: -110.787051
where:
bonds (distance) C4'-P energy: -21.169
bonds (distance) P-C4' energy: -23.399
flat angles C4'-P-C4' energy: -26.809
flat angles P-C4'-P energy: -14.287
tors. eta vs tors. theta energy: -25.122
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -323.413376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.413376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.458230 (E_RNA)
where:
Base-Base interactions energy: -208.547
where: short stacking energy: -88.299
Base-Backbone interact. energy: 0.104
local terms energy: -115.015609
where:
bonds (distance) C4'-P energy: -22.113
bonds (distance) P-C4' energy: -22.985
flat angles C4'-P-C4' energy: -26.252
flat angles P-C4'-P energy: -15.549
tors. eta vs tors. theta energy: -28.117
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -320.882089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.882089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.160138 (E_RNA)
where:
Base-Base interactions energy: -212.879
where: short stacking energy: -84.465
Base-Backbone interact. energy: -0.864
local terms energy: -107.417311
where:
bonds (distance) C4'-P energy: -20.946
bonds (distance) P-C4' energy: -24.507
flat angles C4'-P-C4' energy: -19.681
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -22.432
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -306.758221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.758221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.936673 (E_RNA)
where:
Base-Base interactions energy: -210.472
where: short stacking energy: -78.596
Base-Backbone interact. energy: -0.433
local terms energy: -96.032275
where:
bonds (distance) C4'-P energy: -17.104
bonds (distance) P-C4' energy: -16.335
flat angles C4'-P-C4' energy: -20.949
flat angles P-C4'-P energy: -17.637
tors. eta vs tors. theta energy: -24.008
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -299.985344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.985344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.394889 (E_RNA)
where:
Base-Base interactions energy: -204.487
where: short stacking energy: -90.088
Base-Backbone interact. energy: -0.064
local terms energy: -95.843709
where:
bonds (distance) C4'-P energy: -17.515
bonds (distance) P-C4' energy: -21.812
flat angles C4'-P-C4' energy: -15.978
flat angles P-C4'-P energy: -11.710
tors. eta vs tors. theta energy: -28.829
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -289.661102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.661102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.733006 (E_RNA)
where:
Base-Base interactions energy: -206.641
where: short stacking energy: -79.617
Base-Backbone interact. energy: 0.296
local terms energy: -83.388737
where:
bonds (distance) C4'-P energy: -18.633
bonds (distance) P-C4' energy: -13.080
flat angles C4'-P-C4' energy: -15.988
flat angles P-C4'-P energy: -13.881
tors. eta vs tors. theta energy: -21.807
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -292.777680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.777680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.961943 (E_RNA)
where:
Base-Base interactions energy: -203.429
where: short stacking energy: -80.093
Base-Backbone interact. energy: -0.221
local terms energy: -89.311917
where:
bonds (distance) C4'-P energy: -18.742
bonds (distance) P-C4' energy: -20.449
flat angles C4'-P-C4' energy: -18.123
flat angles P-C4'-P energy: -11.726
tors. eta vs tors. theta energy: -20.271
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -184.965512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.965512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.551923 (E_RNA)
where:
Base-Base interactions energy: -114.504
where: short stacking energy: -49.646
Base-Backbone interact. energy: -0.460
local terms energy: -77.587132
where:
bonds (distance) C4'-P energy: -17.405
bonds (distance) P-C4' energy: -25.072
flat angles C4'-P-C4' energy: -12.940
flat angles P-C4'-P energy: -12.004
tors. eta vs tors. theta energy: -10.166
Dist. restrs. and SS energy: 7.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -342.177645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.177645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.212368 (E_RNA)
where:
Base-Base interactions energy: -240.029
where: short stacking energy: -95.771
Base-Backbone interact. energy: -0.485
local terms energy: -101.698863
where:
bonds (distance) C4'-P energy: -20.473
bonds (distance) P-C4' energy: -20.675
flat angles C4'-P-C4' energy: -20.280
flat angles P-C4'-P energy: -16.057
tors. eta vs tors. theta energy: -24.214
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -366.623398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.623398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.641235 (E_RNA)
where:
Base-Base interactions energy: -243.346
where: short stacking energy: -104.868
Base-Backbone interact. energy: -1.637
local terms energy: -121.657938
where:
bonds (distance) C4'-P energy: -21.620
bonds (distance) P-C4' energy: -24.846
flat angles C4'-P-C4' energy: -24.520
flat angles P-C4'-P energy: -19.960
tors. eta vs tors. theta energy: -30.711
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -339.050479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.050479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.096758 (E_RNA)
where:
Base-Base interactions energy: -239.334
where: short stacking energy: -102.151
Base-Backbone interact. energy: -1.427
local terms energy: -98.336623
where:
bonds (distance) C4'-P energy: -16.032
bonds (distance) P-C4' energy: -19.794
flat angles C4'-P-C4' energy: -21.096
flat angles P-C4'-P energy: -14.652
tors. eta vs tors. theta energy: -26.763
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -327.949974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.949974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.268066 (E_RNA)
where:
Base-Base interactions energy: -223.677
where: short stacking energy: -94.040
Base-Backbone interact. energy: -0.126
local terms energy: -104.465339
where:
bonds (distance) C4'-P energy: -23.031
bonds (distance) P-C4' energy: -17.955
flat angles C4'-P-C4' energy: -19.726
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -26.910
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -320.870340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.870340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.058517 (E_RNA)
where:
Base-Base interactions energy: -223.972
where: short stacking energy: -86.495
Base-Backbone interact. energy: -0.360
local terms energy: -96.726387
where:
bonds (distance) C4'-P energy: -21.406
bonds (distance) P-C4' energy: -14.932
flat angles C4'-P-C4' energy: -23.078
flat angles P-C4'-P energy: -14.222
tors. eta vs tors. theta energy: -23.089
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -309.789508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.789508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.956504 (E_RNA)
where:
Base-Base interactions energy: -215.021
where: short stacking energy: -85.618
Base-Backbone interact. energy: -0.407
local terms energy: -94.528277
where:
bonds (distance) C4'-P energy: -21.770
bonds (distance) P-C4' energy: -20.719
flat angles C4'-P-C4' energy: -14.478
flat angles P-C4'-P energy: -14.519
tors. eta vs tors. theta energy: -23.043
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -299.795316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.795316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.990673 (E_RNA)
where:
Base-Base interactions energy: -213.464
where: short stacking energy: -82.881
Base-Backbone interact. energy: -0.352
local terms energy: -86.175164
where:
bonds (distance) C4'-P energy: -17.021
bonds (distance) P-C4' energy: -20.240
flat angles C4'-P-C4' energy: -13.599
flat angles P-C4'-P energy: -13.799
tors. eta vs tors. theta energy: -21.517
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -303.976000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.976000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.284137 (E_RNA)
where:
Base-Base interactions energy: -208.238
where: short stacking energy: -90.279
Base-Backbone interact. energy: -0.362
local terms energy: -95.683624
where:
bonds (distance) C4'-P energy: -14.284
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -20.588
flat angles P-C4'-P energy: -16.736
tors. eta vs tors. theta energy: -27.849
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -289.783144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.783144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.039035 (E_RNA)
where:
Base-Base interactions energy: -199.713
where: short stacking energy: -80.909
Base-Backbone interact. energy: -0.687
local terms energy: -89.639118
where:
bonds (distance) C4'-P energy: -23.769
bonds (distance) P-C4' energy: -16.345
flat angles C4'-P-C4' energy: -18.042
flat angles P-C4'-P energy: -6.369
tors. eta vs tors. theta energy: -25.114
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -206.603494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.603494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.080510 (E_RNA)
where:
Base-Base interactions energy: -136.291
where: short stacking energy: -69.315
Base-Backbone interact. energy: -0.117
local terms energy: -73.672885
where:
bonds (distance) C4'-P energy: -14.298
bonds (distance) P-C4' energy: -20.005
flat angles C4'-P-C4' energy: -11.165
flat angles P-C4'-P energy: -9.672
tors. eta vs tors. theta energy: -18.533
Dist. restrs. and SS energy: 3.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -353.147859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.147859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.251849 (E_RNA)
where:
Base-Base interactions energy: -243.770
where: short stacking energy: -105.623
Base-Backbone interact. energy: -0.455
local terms energy: -109.026562
where:
bonds (distance) C4'-P energy: -17.952
bonds (distance) P-C4' energy: -23.070
flat angles C4'-P-C4' energy: -21.838
flat angles P-C4'-P energy: -15.038
tors. eta vs tors. theta energy: -31.128
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -344.375996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.375996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.593058 (E_RNA)
where:
Base-Base interactions energy: -236.487
where: short stacking energy: -106.882
Base-Backbone interact. energy: -0.519
local terms energy: -107.587066
where:
bonds (distance) C4'-P energy: -23.210
bonds (distance) P-C4' energy: -13.098
flat angles C4'-P-C4' energy: -25.164
flat angles P-C4'-P energy: -16.645
tors. eta vs tors. theta energy: -29.470
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -330.640992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.640992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.130237 (E_RNA)
where:
Base-Base interactions energy: -223.663
where: short stacking energy: -102.961
Base-Backbone interact. energy: -1.665
local terms energy: -105.802086
where:
bonds (distance) C4'-P energy: -22.809
bonds (distance) P-C4' energy: -18.454
flat angles C4'-P-C4' energy: -21.830
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -26.104
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -323.157201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.157201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.101989 (E_RNA)
where:
Base-Base interactions energy: -222.065
where: short stacking energy: -93.297
Base-Backbone interact. energy: -0.382
local terms energy: -101.655722
where:
bonds (distance) C4'-P energy: -22.335
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -19.727
flat angles P-C4'-P energy: -10.299
tors. eta vs tors. theta energy: -23.496
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -314.425523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.425523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.594809 (E_RNA)
where:
Base-Base interactions energy: -218.710
where: short stacking energy: -90.578
Base-Backbone interact. energy: -0.126
local terms energy: -95.758521
where:
bonds (distance) C4'-P energy: -17.836
bonds (distance) P-C4' energy: -19.815
flat angles C4'-P-C4' energy: -20.074
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -22.980
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -306.397049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.397049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.482583 (E_RNA)
where:
Base-Base interactions energy: -212.762
where: short stacking energy: -83.526
Base-Backbone interact. energy: -1.656
local terms energy: -92.064400
where:
bonds (distance) C4'-P energy: -16.002
bonds (distance) P-C4' energy: -18.539
flat angles C4'-P-C4' energy: -16.747
flat angles P-C4'-P energy: -14.148
tors. eta vs tors. theta energy: -26.628
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -301.688536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.688536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.893420 (E_RNA)
where:
Base-Base interactions energy: -215.632
where: short stacking energy: -82.291
Base-Backbone interact. energy: -0.782
local terms energy: -85.479438
where:
bonds (distance) C4'-P energy: -16.773
bonds (distance) P-C4' energy: -15.804
flat angles C4'-P-C4' energy: -19.130
flat angles P-C4'-P energy: -10.384
tors. eta vs tors. theta energy: -23.388
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -272.586488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.586488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.726601 (E_RNA)
where:
Base-Base interactions energy: -198.638
where: short stacking energy: -74.709
Base-Backbone interact. energy: -0.378
local terms energy: -73.711063
where:
bonds (distance) C4'-P energy: -18.712
bonds (distance) P-C4' energy: -18.525
flat angles C4'-P-C4' energy: -16.519
flat angles P-C4'-P energy: -3.292
tors. eta vs tors. theta energy: -16.663
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -286.270252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.270252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.493558 (E_RNA)
where:
Base-Base interactions energy: -193.983
where: short stacking energy: -82.605
Base-Backbone interact. energy: -0.113
local terms energy: -92.397550
where:
bonds (distance) C4'-P energy: -9.874
bonds (distance) P-C4' energy: -19.740
flat angles C4'-P-C4' energy: -21.609
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -26.263
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -263.275352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.275352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.637354 (E_RNA)
where:
Base-Base interactions energy: -179.201
where: short stacking energy: -70.975
Base-Backbone interact. energy: -0.320
local terms energy: -87.115949
where:
bonds (distance) C4'-P energy: -13.880
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -21.915
flat angles P-C4'-P energy: -11.829
tors. eta vs tors. theta energy: -18.878
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -371.539303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.539303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.987922 (E_RNA)
where:
Base-Base interactions energy: -252.155
where: short stacking energy: -108.291
Base-Backbone interact. energy: -2.005
local terms energy: -117.828101
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -25.325
flat angles P-C4'-P energy: -14.735
tors. eta vs tors. theta energy: -29.415
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -331.143017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.143017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.209785 (E_RNA)
where:
Base-Base interactions energy: -227.025
where: short stacking energy: -97.219
Base-Backbone interact. energy: -0.910
local terms energy: -103.274700
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -19.498
flat angles C4'-P-C4' energy: -18.377
flat angles P-C4'-P energy: -17.020
tors. eta vs tors. theta energy: -24.899
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -344.895942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.895942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.165462 (E_RNA)
where:
Base-Base interactions energy: -238.695
where: short stacking energy: -107.831
Base-Backbone interact. energy: -0.480
local terms energy: -105.990514
where:
bonds (distance) C4'-P energy: -20.183
bonds (distance) P-C4' energy: -17.761
flat angles C4'-P-C4' energy: -21.828
flat angles P-C4'-P energy: -17.071
tors. eta vs tors. theta energy: -29.146
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -321.130091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.130091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.135654 (E_RNA)
where:
Base-Base interactions energy: -223.527
where: short stacking energy: -91.626
Base-Backbone interact. energy: -0.125
local terms energy: -97.483125
where:
bonds (distance) C4'-P energy: -19.501
bonds (distance) P-C4' energy: -16.025
flat angles C4'-P-C4' energy: -24.710
flat angles P-C4'-P energy: -14.711
tors. eta vs tors. theta energy: -22.536
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -327.305853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.305853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.979326 (E_RNA)
where:
Base-Base interactions energy: -224.757
where: short stacking energy: -103.577
Base-Backbone interact. energy: -0.171
local terms energy: -103.051061
where:
bonds (distance) C4'-P energy: -16.248
bonds (distance) P-C4' energy: -22.772
flat angles C4'-P-C4' energy: -23.407
flat angles P-C4'-P energy: -14.088
tors. eta vs tors. theta energy: -26.536
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -297.142805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.142805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.685277 (E_RNA)
where:
Base-Base interactions energy: -204.939
where: short stacking energy: -89.330
Base-Backbone interact. energy: -0.265
local terms energy: -92.481745
where:
bonds (distance) C4'-P energy: -17.380
bonds (distance) P-C4' energy: -20.774
flat angles C4'-P-C4' energy: -16.176
flat angles P-C4'-P energy: -14.905
tors. eta vs tors. theta energy: -23.246
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -297.623089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.623089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.884285 (E_RNA)
where:
Base-Base interactions energy: -199.190
where: short stacking energy: -76.787
Base-Backbone interact. energy: -0.664
local terms energy: -98.030000
where:
bonds (distance) C4'-P energy: -22.744
bonds (distance) P-C4' energy: -23.659
flat angles C4'-P-C4' energy: -21.590
flat angles P-C4'-P energy: -10.091
tors. eta vs tors. theta energy: -19.946
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -289.836902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.836902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.962497 (E_RNA)
where:
Base-Base interactions energy: -200.624
where: short stacking energy: -81.836
Base-Backbone interact. energy: -0.879
local terms energy: -88.459780
where:
bonds (distance) C4'-P energy: -22.815
bonds (distance) P-C4' energy: -13.761
flat angles C4'-P-C4' energy: -18.833
flat angles P-C4'-P energy: -11.988
tors. eta vs tors. theta energy: -21.063
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -274.496551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.496551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.749725 (E_RNA)
where:
Base-Base interactions energy: -192.031
where: short stacking energy: -60.245
Base-Backbone interact. energy: -0.779
local terms energy: -81.939764
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -20.318
flat angles C4'-P-C4' energy: -17.390
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -14.622
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -279.593615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.593615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.087678 (E_RNA)
where:
Base-Base interactions energy: -193.992
where: short stacking energy: -70.404
Base-Backbone interact. energy: 0.699
local terms energy: -86.794922
where:
bonds (distance) C4'-P energy: -19.310
bonds (distance) P-C4' energy: -18.928
flat angles C4'-P-C4' energy: -17.256
flat angles P-C4'-P energy: -7.437
tors. eta vs tors. theta energy: -23.864
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -364.342001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.342001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.469641 (E_RNA)
where:
Base-Base interactions energy: -250.762
where: short stacking energy: -112.266
Base-Backbone interact. energy: 0.005
local terms energy: -113.712756
where:
bonds (distance) C4'-P energy: -23.678
bonds (distance) P-C4' energy: -20.025
flat angles C4'-P-C4' energy: -22.965
flat angles P-C4'-P energy: -14.794
tors. eta vs tors. theta energy: -32.251
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -346.390990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.390990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.545392 (E_RNA)
where:
Base-Base interactions energy: -231.615
where: short stacking energy: -106.276
Base-Backbone interact. energy: -2.234
local terms energy: -112.695508
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -24.136
flat angles C4'-P-C4' energy: -21.832
flat angles P-C4'-P energy: -13.780
tors. eta vs tors. theta energy: -29.742
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -325.842874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.842874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.209391 (E_RNA)
where:
Base-Base interactions energy: -227.000
where: short stacking energy: -88.667
Base-Backbone interact. energy: -0.179
local terms energy: -99.030468
where:
bonds (distance) C4'-P energy: -17.092
bonds (distance) P-C4' energy: -16.689
flat angles C4'-P-C4' energy: -22.318
flat angles P-C4'-P energy: -14.875
tors. eta vs tors. theta energy: -28.056
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -328.489141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.489141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.732252 (E_RNA)
where:
Base-Base interactions energy: -219.410
where: short stacking energy: -104.464
Base-Backbone interact. energy: -1.031
local terms energy: -108.291050
where:
bonds (distance) C4'-P energy: -18.672
bonds (distance) P-C4' energy: -23.222
flat angles C4'-P-C4' energy: -23.178
flat angles P-C4'-P energy: -12.417
tors. eta vs tors. theta energy: -30.803
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -329.772575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.772575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.983966 (E_RNA)
where:
Base-Base interactions energy: -223.982
where: short stacking energy: -95.884
Base-Backbone interact. energy: -0.028
local terms energy: -105.973935
where:
bonds (distance) C4'-P energy: -21.834
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -18.956
flat angles P-C4'-P energy: -15.096
tors. eta vs tors. theta energy: -27.264
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -308.342494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.342494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.661326 (E_RNA)
where:
Base-Base interactions energy: -203.610
where: short stacking energy: -92.722
Base-Backbone interact. energy: -0.002
local terms energy: -105.049145
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -22.497
flat angles C4'-P-C4' energy: -18.438
flat angles P-C4'-P energy: -17.097
tors. eta vs tors. theta energy: -30.170
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -292.602894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.602894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.812007 (E_RNA)
where:
Base-Base interactions energy: -204.261
where: short stacking energy: -84.418
Base-Backbone interact. energy: -1.121
local terms energy: -87.430691
where:
bonds (distance) C4'-P energy: -17.600
bonds (distance) P-C4' energy: -17.805
flat angles C4'-P-C4' energy: -12.424
flat angles P-C4'-P energy: -13.945
tors. eta vs tors. theta energy: -25.656
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -300.140861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.140861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.313610 (E_RNA)
where:
Base-Base interactions energy: -209.461
where: short stacking energy: -80.651
Base-Backbone interact. energy: -0.751
local terms energy: -90.101451
where:
bonds (distance) C4'-P energy: -18.096
bonds (distance) P-C4' energy: -16.948
flat angles C4'-P-C4' energy: -17.965
flat angles P-C4'-P energy: -16.776
tors. eta vs tors. theta energy: -20.316
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -292.686622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.686622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.975266 (E_RNA)
where:
Base-Base interactions energy: -195.264
where: short stacking energy: -80.032
Base-Backbone interact. energy: -0.180
local terms energy: -97.531256
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -18.943
flat angles C4'-P-C4' energy: -18.599
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -23.662
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -250.685781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.685781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.925984 (E_RNA)
where:
Base-Base interactions energy: -170.376
where: short stacking energy: -72.867
Base-Backbone interact. energy: -1.159
local terms energy: -79.390336
where:
bonds (distance) C4'-P energy: -19.915
bonds (distance) P-C4' energy: -15.593
flat angles C4'-P-C4' energy: -14.212
flat angles P-C4'-P energy: -6.369
tors. eta vs tors. theta energy: -23.300
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -373.394277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.394277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.416546 (E_RNA)
where:
Base-Base interactions energy: -264.549
where: short stacking energy: -115.375
Base-Backbone interact. energy: -1.068
local terms energy: -107.798939
where:
bonds (distance) C4'-P energy: -19.872
bonds (distance) P-C4' energy: -21.644
flat angles C4'-P-C4' energy: -21.668
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -32.086
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -338.926877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.926877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.949234 (E_RNA)
where:
Base-Base interactions energy: -229.868
where: short stacking energy: -103.063
Base-Backbone interact. energy: -0.097
local terms energy: -108.984681
where:
bonds (distance) C4'-P energy: -21.686
bonds (distance) P-C4' energy: -21.059
flat angles C4'-P-C4' energy: -20.872
flat angles P-C4'-P energy: -17.680
tors. eta vs tors. theta energy: -27.687
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -340.447378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.447378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.497676 (E_RNA)
where:
Base-Base interactions energy: -232.546
where: short stacking energy: -108.106
Base-Backbone interact. energy: -0.088
local terms energy: -107.864546
where:
bonds (distance) C4'-P energy: -21.252
bonds (distance) P-C4' energy: -21.369
flat angles C4'-P-C4' energy: -21.555
flat angles P-C4'-P energy: -16.105
tors. eta vs tors. theta energy: -27.583
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -321.144181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.144181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.429150 (E_RNA)
where:
Base-Base interactions energy: -219.808
where: short stacking energy: -90.333
Base-Backbone interact. energy: -1.373
local terms energy: -100.247859
where:
bonds (distance) C4'-P energy: -22.089
bonds (distance) P-C4' energy: -20.108
flat angles C4'-P-C4' energy: -21.875
flat angles P-C4'-P energy: -13.072
tors. eta vs tors. theta energy: -23.104
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -329.801204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.801204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.253892 (E_RNA)
where:
Base-Base interactions energy: -213.099
where: short stacking energy: -95.180
Base-Backbone interact. energy: 0.173
local terms energy: -117.327784
where:
bonds (distance) C4'-P energy: -21.802
bonds (distance) P-C4' energy: -22.507
flat angles C4'-P-C4' energy: -26.591
flat angles P-C4'-P energy: -15.244
tors. eta vs tors. theta energy: -31.184
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -321.417374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.417374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.518777 (E_RNA)
where:
Base-Base interactions energy: -216.561
where: short stacking energy: -99.443
Base-Backbone interact. energy: 1.920
local terms energy: -106.877791
where:
bonds (distance) C4'-P energy: -14.965
bonds (distance) P-C4' energy: -21.847
flat angles C4'-P-C4' energy: -25.887
flat angles P-C4'-P energy: -13.351
tors. eta vs tors. theta energy: -30.828
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -310.704305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.704305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.371937 (E_RNA)
where:
Base-Base interactions energy: -213.251
where: short stacking energy: -89.596
Base-Backbone interact. energy: -0.495
local terms energy: -97.625488
where:
bonds (distance) C4'-P energy: -20.590
bonds (distance) P-C4' energy: -19.440
flat angles C4'-P-C4' energy: -17.521
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -27.475
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -314.958024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.958024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.139426 (E_RNA)
where:
Base-Base interactions energy: -213.767
where: short stacking energy: -86.174
Base-Backbone interact. energy: -0.374
local terms energy: -100.998340
where:
bonds (distance) C4'-P energy: -19.584
bonds (distance) P-C4' energy: -21.903
flat angles C4'-P-C4' energy: -21.371
flat angles P-C4'-P energy: -13.212
tors. eta vs tors. theta energy: -24.928
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -292.184292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.184292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.368284 (E_RNA)
where:
Base-Base interactions energy: -200.839
where: short stacking energy: -83.021
Base-Backbone interact. energy: -1.041
local terms energy: -90.488408
where:
bonds (distance) C4'-P energy: -14.124
bonds (distance) P-C4' energy: -14.876
flat angles C4'-P-C4' energy: -20.603
flat angles P-C4'-P energy: -18.429
tors. eta vs tors. theta energy: -22.456
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -263.293367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.293367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.505076 (E_RNA)
where:
Base-Base interactions energy: -172.449
where: short stacking energy: -70.270
Base-Backbone interact. energy: 0.208
local terms energy: -91.263952
where:
bonds (distance) C4'-P energy: -14.142
bonds (distance) P-C4' energy: -21.077
flat angles C4'-P-C4' energy: -18.727
flat angles P-C4'-P energy: -15.724
tors. eta vs tors. theta energy: -21.594
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -367.077609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.077609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.227815 (E_RNA)
where:
Base-Base interactions energy: -253.216
where: short stacking energy: -117.635
Base-Backbone interact. energy: -0.594
local terms energy: -113.417228
where:
bonds (distance) C4'-P energy: -21.652
bonds (distance) P-C4' energy: -19.216
flat angles C4'-P-C4' energy: -22.726
flat angles P-C4'-P energy: -16.274
tors. eta vs tors. theta energy: -33.548
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -340.715846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.715846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.763438 (E_RNA)
where:
Base-Base interactions energy: -231.666
where: short stacking energy: -86.135
Base-Backbone interact. energy: -0.642
local terms energy: -108.456098
where:
bonds (distance) C4'-P energy: -21.771
bonds (distance) P-C4' energy: -19.313
flat angles C4'-P-C4' energy: -24.914
flat angles P-C4'-P energy: -15.989
tors. eta vs tors. theta energy: -26.469
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -330.493307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.493307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.585322 (E_RNA)
where:
Base-Base interactions energy: -228.190
where: short stacking energy: -94.794
Base-Backbone interact. energy: -1.019
local terms energy: -101.376209
where:
bonds (distance) C4'-P energy: -15.714
bonds (distance) P-C4' energy: -20.081
flat angles C4'-P-C4' energy: -23.633
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -28.266
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -337.589291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.589291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.799516 (E_RNA)
where:
Base-Base interactions energy: -228.194
where: short stacking energy: -96.156
Base-Backbone interact. energy: -0.006
local terms energy: -109.599881
where:
bonds (distance) C4'-P energy: -25.380
bonds (distance) P-C4' energy: -20.014
flat angles C4'-P-C4' energy: -22.119
flat angles P-C4'-P energy: -16.177
tors. eta vs tors. theta energy: -25.911
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -325.010701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.010701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.023182 (E_RNA)
where:
Base-Base interactions energy: -228.221
where: short stacking energy: -102.017
Base-Backbone interact. energy: -0.374
local terms energy: -96.428496
where:
bonds (distance) C4'-P energy: -17.080
bonds (distance) P-C4' energy: -15.349
flat angles C4'-P-C4' energy: -21.263
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -24.477
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -315.055843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.055843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.203708 (E_RNA)
where:
Base-Base interactions energy: -215.673
where: short stacking energy: -91.355
Base-Backbone interact. energy: -0.028
local terms energy: -99.502660
where:
bonds (distance) C4'-P energy: -16.792
bonds (distance) P-C4' energy: -17.010
flat angles C4'-P-C4' energy: -22.123
flat angles P-C4'-P energy: -16.254
tors. eta vs tors. theta energy: -27.324
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -300.905488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.905488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.182167 (E_RNA)
where:
Base-Base interactions energy: -203.922
where: short stacking energy: -80.574
Base-Backbone interact. energy: -0.604
local terms energy: -96.656053
where:
bonds (distance) C4'-P energy: -14.123
bonds (distance) P-C4' energy: -18.780
flat angles C4'-P-C4' energy: -21.887
flat angles P-C4'-P energy: -16.038
tors. eta vs tors. theta energy: -25.828
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -321.913716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.913716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.013787 (E_RNA)
where:
Base-Base interactions energy: -222.456
where: short stacking energy: -94.911
Base-Backbone interact. energy: -0.954
local terms energy: -98.604120
where:
bonds (distance) C4'-P energy: -15.803
bonds (distance) P-C4' energy: -16.627
flat angles C4'-P-C4' energy: -22.718
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -28.925
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -273.381478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.381478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.824174 (E_RNA)
where:
Base-Base interactions energy: -187.057
where: short stacking energy: -78.320
Base-Backbone interact. energy: -0.192
local terms energy: -86.574908
where:
bonds (distance) C4'-P energy: -23.147
bonds (distance) P-C4' energy: -13.331
flat angles C4'-P-C4' energy: -22.224
flat angles P-C4'-P energy: -6.175
tors. eta vs tors. theta energy: -21.698
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -287.325932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.325932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.914850 (E_RNA)
where:
Base-Base interactions energy: -195.901
where: short stacking energy: -80.438
Base-Backbone interact. energy: -0.833
local terms energy: -91.181452
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -17.388
flat angles C4'-P-C4' energy: -21.279
flat angles P-C4'-P energy: -10.061
tors. eta vs tors. theta energy: -23.147
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -376.697934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.697934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.887726 (E_RNA)
where:
Base-Base interactions energy: -255.784
where: short stacking energy: -107.176
Base-Backbone interact. energy: -0.214
local terms energy: -120.889078
where:
bonds (distance) C4'-P energy: -22.415
bonds (distance) P-C4' energy: -22.092
flat angles C4'-P-C4' energy: -21.890
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -32.485
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -333.858434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.858434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.034039 (E_RNA)
where:
Base-Base interactions energy: -225.074
where: short stacking energy: -97.705
Base-Backbone interact. energy: 0.509
local terms energy: -109.469183
where:
bonds (distance) C4'-P energy: -21.823
bonds (distance) P-C4' energy: -20.651
flat angles C4'-P-C4' energy: -25.899
flat angles P-C4'-P energy: -12.638
tors. eta vs tors. theta energy: -28.458
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -329.048428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.048428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.309966 (E_RNA)
where:
Base-Base interactions energy: -224.361
where: short stacking energy: -90.183
Base-Backbone interact. energy: -1.437
local terms energy: -103.511950
where:
bonds (distance) C4'-P energy: -23.040
bonds (distance) P-C4' energy: -21.350
flat angles C4'-P-C4' energy: -21.690
flat angles P-C4'-P energy: -11.930
tors. eta vs tors. theta energy: -25.503
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -333.809908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.809908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.840855 (E_RNA)
where:
Base-Base interactions energy: -223.626
where: short stacking energy: -100.305
Base-Backbone interact. energy: -0.135
local terms energy: -110.079742
where:
bonds (distance) C4'-P energy: -25.562
bonds (distance) P-C4' energy: -20.768
flat angles C4'-P-C4' energy: -18.090
flat angles P-C4'-P energy: -16.366
tors. eta vs tors. theta energy: -29.294
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -336.483497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.483497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.551287 (E_RNA)
where:
Base-Base interactions energy: -231.391
where: short stacking energy: -100.589
Base-Backbone interact. energy: -0.257
local terms energy: -104.902794
where:
bonds (distance) C4'-P energy: -20.743
bonds (distance) P-C4' energy: -17.944
flat angles C4'-P-C4' energy: -22.691
flat angles P-C4'-P energy: -15.611
tors. eta vs tors. theta energy: -27.913
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -310.257472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.257472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.602527 (E_RNA)
where:
Base-Base interactions energy: -205.134
where: short stacking energy: -94.254
Base-Backbone interact. energy: -1.847
local terms energy: -103.621759
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -20.540
flat angles C4'-P-C4' energy: -21.272
flat angles P-C4'-P energy: -12.381
tors. eta vs tors. theta energy: -27.308
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -286.448685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.448685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.615734 (E_RNA)
where:
Base-Base interactions energy: -206.291
where: short stacking energy: -77.745
Base-Backbone interact. energy: -0.052
local terms energy: -80.272655
where:
bonds (distance) C4'-P energy: -21.293
bonds (distance) P-C4' energy: -16.132
flat angles C4'-P-C4' energy: -13.778
flat angles P-C4'-P energy: -8.970
tors. eta vs tors. theta energy: -20.099
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -319.371165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.371165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.455612 (E_RNA)
where:
Base-Base interactions energy: -222.477
where: short stacking energy: -91.590
Base-Backbone interact. energy: -1.947
local terms energy: -95.031797
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -17.559
flat angles C4'-P-C4' energy: -15.289
flat angles P-C4'-P energy: -20.684
tors. eta vs tors. theta energy: -26.035
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -287.455605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.455605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.610743 (E_RNA)
where:
Base-Base interactions energy: -186.231
where: short stacking energy: -73.829
Base-Backbone interact. energy: -0.120
local terms energy: -101.259345
where:
bonds (distance) C4'-P energy: -18.072
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -21.148
flat angles P-C4'-P energy: -16.264
tors. eta vs tors. theta energy: -26.981
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -278.541236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.541236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.759325 (E_RNA)
where:
Base-Base interactions energy: -197.707
where: short stacking energy: -74.506
Base-Backbone interact. energy: 0.602
local terms energy: -81.654161
where:
bonds (distance) C4'-P energy: -16.002
bonds (distance) P-C4' energy: -24.034
flat angles C4'-P-C4' energy: -13.226
flat angles P-C4'-P energy: -8.154
tors. eta vs tors. theta energy: -20.238
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -366.677779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.677779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.971362 (E_RNA)
where:
Base-Base interactions energy: -247.735
where: short stacking energy: -106.595
Base-Backbone interact. energy: -1.099
local terms energy: -118.136943
where:
bonds (distance) C4'-P energy: -22.438
bonds (distance) P-C4' energy: -21.846
flat angles C4'-P-C4' energy: -25.611
flat angles P-C4'-P energy: -15.889
tors. eta vs tors. theta energy: -32.354
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -333.898471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.898471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.961138 (E_RNA)
where:
Base-Base interactions energy: -228.392
where: short stacking energy: -108.208
Base-Backbone interact. energy: -0.161
local terms energy: -105.408312
where:
bonds (distance) C4'-P energy: -23.003
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -21.234
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -27.070
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -343.974493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.974493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.227215 (E_RNA)
where:
Base-Base interactions energy: -240.727
where: short stacking energy: -102.555
Base-Backbone interact. energy: -0.165
local terms energy: -103.335042
where:
bonds (distance) C4'-P energy: -23.069
bonds (distance) P-C4' energy: -20.420
flat angles C4'-P-C4' energy: -23.916
flat angles P-C4'-P energy: -12.309
tors. eta vs tors. theta energy: -23.621
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -341.365395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.365395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.670484 (E_RNA)
where:
Base-Base interactions energy: -233.757
where: short stacking energy: -100.430
Base-Backbone interact. energy: -0.964
local terms energy: -106.950091
where:
bonds (distance) C4'-P energy: -19.277
bonds (distance) P-C4' energy: -21.515
flat angles C4'-P-C4' energy: -24.569
flat angles P-C4'-P energy: -9.144
tors. eta vs tors. theta energy: -32.446
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -322.480221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.480221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.486330 (E_RNA)
where:
Base-Base interactions energy: -218.277
where: short stacking energy: -99.485
Base-Backbone interact. energy: -0.651
local terms energy: -103.557935
where:
bonds (distance) C4'-P energy: -19.897
bonds (distance) P-C4' energy: -18.972
flat angles C4'-P-C4' energy: -22.557
flat angles P-C4'-P energy: -14.247
tors. eta vs tors. theta energy: -27.886
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -313.697225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.697225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.885914 (E_RNA)
where:
Base-Base interactions energy: -210.761
where: short stacking energy: -93.735
Base-Backbone interact. energy: -0.025
local terms energy: -103.099448
where:
bonds (distance) C4'-P energy: -14.936
bonds (distance) P-C4' energy: -20.891
flat angles C4'-P-C4' energy: -21.619
flat angles P-C4'-P energy: -18.939
tors. eta vs tors. theta energy: -26.715
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -289.371745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.371745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.809208 (E_RNA)
where:
Base-Base interactions energy: -198.003
where: short stacking energy: -84.875
Base-Backbone interact. energy: -1.084
local terms energy: -90.722085
where:
bonds (distance) C4'-P energy: -19.853
bonds (distance) P-C4' energy: -9.929
flat angles C4'-P-C4' energy: -21.266
flat angles P-C4'-P energy: -15.107
tors. eta vs tors. theta energy: -24.567
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -284.253065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.253065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.367250 (E_RNA)
where:
Base-Base interactions energy: -189.805
where: short stacking energy: -76.279
Base-Backbone interact. energy: -0.242
local terms energy: -94.320282
where:
bonds (distance) C4'-P energy: -15.721
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -22.236
flat angles P-C4'-P energy: -9.811
tors. eta vs tors. theta energy: -26.501
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -281.657012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.657012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.721222 (E_RNA)
where:
Base-Base interactions energy: -192.236
where: short stacking energy: -76.498
Base-Backbone interact. energy: -1.737
local terms energy: -87.748351
where:
bonds (distance) C4'-P energy: -11.214
bonds (distance) P-C4' energy: -21.573
flat angles C4'-P-C4' energy: -16.686
flat angles P-C4'-P energy: -11.708
tors. eta vs tors. theta energy: -26.567
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -275.642676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.642676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.899685 (E_RNA)
where:
Base-Base interactions energy: -183.716
where: short stacking energy: -71.040
Base-Backbone interact. energy: -0.479
local terms energy: -91.705224
where:
bonds (distance) C4'-P energy: -15.411
bonds (distance) P-C4' energy: -17.729
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -16.571
tors. eta vs tors. theta energy: -21.839
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -369.791623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.791623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.861861 (E_RNA)
where:
Base-Base interactions energy: -255.486
where: short stacking energy: -109.109
Base-Backbone interact. energy: -0.244
local terms energy: -114.132018
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -22.004
flat angles C4'-P-C4' energy: -22.703
flat angles P-C4'-P energy: -16.293
tors. eta vs tors. theta energy: -30.730
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -338.304486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.304486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.436944 (E_RNA)
where:
Base-Base interactions energy: -219.119
where: short stacking energy: -96.497
Base-Backbone interact. energy: -0.835
local terms energy: -118.482410
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -22.553
flat angles C4'-P-C4' energy: -25.667
flat angles P-C4'-P energy: -16.070
tors. eta vs tors. theta energy: -30.131
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -329.080745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.080745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.084875 (E_RNA)
where:
Base-Base interactions energy: -221.221
where: short stacking energy: -97.503
Base-Backbone interact. energy: -0.094
local terms energy: -107.770754
where:
bonds (distance) C4'-P energy: -18.806
bonds (distance) P-C4' energy: -23.293
flat angles C4'-P-C4' energy: -23.135
flat angles P-C4'-P energy: -14.342
tors. eta vs tors. theta energy: -28.196
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -332.183899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.183899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.356484 (E_RNA)
where:
Base-Base interactions energy: -226.412
where: short stacking energy: -103.603
Base-Backbone interact. energy: 0.396
local terms energy: -106.340410
where:
bonds (distance) C4'-P energy: -19.203
bonds (distance) P-C4' energy: -19.603
flat angles C4'-P-C4' energy: -19.798
flat angles P-C4'-P energy: -17.527
tors. eta vs tors. theta energy: -30.209
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -338.760620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.760620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.589142 (E_RNA)
where:
Base-Base interactions energy: -232.050
where: short stacking energy: -106.382
Base-Backbone interact. energy: -0.162
local terms energy: -107.376924
where:
bonds (distance) C4'-P energy: -23.039
bonds (distance) P-C4' energy: -16.479
flat angles C4'-P-C4' energy: -22.076
flat angles P-C4'-P energy: -15.521
tors. eta vs tors. theta energy: -30.261
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -320.293817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.293817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.612049 (E_RNA)
where:
Base-Base interactions energy: -226.278
where: short stacking energy: -98.686
Base-Backbone interact. energy: -1.267
local terms energy: -93.067445
where:
bonds (distance) C4'-P energy: -16.547
bonds (distance) P-C4' energy: -19.645
flat angles C4'-P-C4' energy: -18.387
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -26.280
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -311.423617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.423617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.523587 (E_RNA)
where:
Base-Base interactions energy: -214.602
where: short stacking energy: -86.729
Base-Backbone interact. energy: -0.051
local terms energy: -96.870233
where:
bonds (distance) C4'-P energy: -16.889
bonds (distance) P-C4' energy: -18.726
flat angles C4'-P-C4' energy: -19.611
flat angles P-C4'-P energy: -14.744
tors. eta vs tors. theta energy: -26.900
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -267.502344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.502344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.683855 (E_RNA)
where:
Base-Base interactions energy: -172.973
where: short stacking energy: -77.553
Base-Backbone interact. energy: -0.403
local terms energy: -94.308140
where:
bonds (distance) C4'-P energy: -19.471
bonds (distance) P-C4' energy: -16.530
flat angles C4'-P-C4' energy: -22.102
flat angles P-C4'-P energy: -14.346
tors. eta vs tors. theta energy: -21.859
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -290.284032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.284032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.476077 (E_RNA)
where:
Base-Base interactions energy: -198.729
where: short stacking energy: -86.958
Base-Backbone interact. energy: -0.231
local terms energy: -91.516086
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -21.567
flat angles C4'-P-C4' energy: -15.507
flat angles P-C4'-P energy: -9.845
tors. eta vs tors. theta energy: -27.303
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -271.861300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.861300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.346302 (E_RNA)
where:
Base-Base interactions energy: -184.225
where: short stacking energy: -63.955
Base-Backbone interact. energy: -0.348
local terms energy: -87.773379
where:
bonds (distance) C4'-P energy: -16.088
bonds (distance) P-C4' energy: -19.079
flat angles C4'-P-C4' energy: -20.160
flat angles P-C4'-P energy: -14.177
tors. eta vs tors. theta energy: -18.270
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -373.017543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.017543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.152365 (E_RNA)
where:
Base-Base interactions energy: -253.785
where: short stacking energy: -108.926
Base-Backbone interact. energy: -1.740
local terms energy: -117.627394
where:
bonds (distance) C4'-P energy: -18.480
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -23.710
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -31.371
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -338.535165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.535165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.591458 (E_RNA)
where:
Base-Base interactions energy: -230.494
where: short stacking energy: -109.552
Base-Backbone interact. energy: -0.033
local terms energy: -108.063769
where:
bonds (distance) C4'-P energy: -17.473
bonds (distance) P-C4' energy: -22.123
flat angles C4'-P-C4' energy: -23.142
flat angles P-C4'-P energy: -16.552
tors. eta vs tors. theta energy: -28.773
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -341.606085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.606085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.716893 (E_RNA)
where:
Base-Base interactions energy: -235.992
where: short stacking energy: -100.526
Base-Backbone interact. energy: -0.043
local terms energy: -105.682097
where:
bonds (distance) C4'-P energy: -17.208
bonds (distance) P-C4' energy: -23.937
flat angles C4'-P-C4' energy: -25.578
flat angles P-C4'-P energy: -13.434
tors. eta vs tors. theta energy: -25.525
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -331.349488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.349488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.617579 (E_RNA)
where:
Base-Base interactions energy: -216.922
where: short stacking energy: -105.997
Base-Backbone interact. energy: -0.290
local terms energy: -114.404879
where:
bonds (distance) C4'-P energy: -22.242
bonds (distance) P-C4' energy: -21.349
flat angles C4'-P-C4' energy: -24.208
flat angles P-C4'-P energy: -17.192
tors. eta vs tors. theta energy: -29.414
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -314.288060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.288060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.707515 (E_RNA)
where:
Base-Base interactions energy: -209.787
where: short stacking energy: -88.897
Base-Backbone interact. energy: -0.377
local terms energy: -104.543806
where:
bonds (distance) C4'-P energy: -20.370
bonds (distance) P-C4' energy: -21.021
flat angles C4'-P-C4' energy: -20.627
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: -30.823
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -331.010339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.010339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.193762 (E_RNA)
where:
Base-Base interactions energy: -233.432
where: short stacking energy: -85.102
Base-Backbone interact. energy: -1.219
local terms energy: -96.543152
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -17.805
flat angles C4'-P-C4' energy: -20.046
flat angles P-C4'-P energy: -15.098
tors. eta vs tors. theta energy: -25.394
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -301.767432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.767432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.057367 (E_RNA)
where:
Base-Base interactions energy: -215.075
where: short stacking energy: -84.867
Base-Backbone interact. energy: -0.089
local terms energy: -86.893556
where:
bonds (distance) C4'-P energy: -17.198
bonds (distance) P-C4' energy: -18.947
flat angles C4'-P-C4' energy: -21.053
flat angles P-C4'-P energy: -9.692
tors. eta vs tors. theta energy: -20.004
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -296.464105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.464105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.552361 (E_RNA)
where:
Base-Base interactions energy: -207.182
where: short stacking energy: -75.894
Base-Backbone interact. energy: -0.231
local terms energy: -89.139501
where:
bonds (distance) C4'-P energy: -16.760
bonds (distance) P-C4' energy: -15.680
flat angles C4'-P-C4' energy: -17.212
flat angles P-C4'-P energy: -18.511
tors. eta vs tors. theta energy: -20.977
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -260.262674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.262674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.631559 (E_RNA)
where:
Base-Base interactions energy: -184.551
where: short stacking energy: -73.238
Base-Backbone interact. energy: -0.312
local terms energy: -75.768832
where:
bonds (distance) C4'-P energy: -19.240
bonds (distance) P-C4' energy: -19.108
flat angles C4'-P-C4' energy: -10.809
flat angles P-C4'-P energy: -12.277
tors. eta vs tors. theta energy: -14.336
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -262.488584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.488584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.719318 (E_RNA)
where:
Base-Base interactions energy: -180.258
where: short stacking energy: -70.917
Base-Backbone interact. energy: -0.100
local terms energy: -82.361988
where:
bonds (distance) C4'-P energy: -12.446
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -14.597
flat angles P-C4'-P energy: -15.695
tors. eta vs tors. theta energy: -21.875
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -365.134217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.134217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.323314 (E_RNA)
where:
Base-Base interactions energy: -254.380
where: short stacking energy: -112.384
Base-Backbone interact. energy: -0.505
local terms energy: -110.438364
where:
bonds (distance) C4'-P energy: -21.576
bonds (distance) P-C4' energy: -22.460
flat angles C4'-P-C4' energy: -18.293
flat angles P-C4'-P energy: -15.561
tors. eta vs tors. theta energy: -32.549
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -332.412493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.412493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.661398 (E_RNA)
where:
Base-Base interactions energy: -231.337
where: short stacking energy: -102.081
Base-Backbone interact. energy: -0.289
local terms energy: -101.035864
where:
bonds (distance) C4'-P energy: -15.815
bonds (distance) P-C4' energy: -22.615
flat angles C4'-P-C4' energy: -17.825
flat angles P-C4'-P energy: -15.409
tors. eta vs tors. theta energy: -29.372
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -331.146728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.146728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.337238 (E_RNA)
where:
Base-Base interactions energy: -213.174
where: short stacking energy: -92.215
Base-Backbone interact. energy: -1.107
local terms energy: -117.056421
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -21.784
flat angles C4'-P-C4' energy: -25.110
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -27.406
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -334.395626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.395626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.471487 (E_RNA)
where:
Base-Base interactions energy: -228.895
where: short stacking energy: -97.407
Base-Backbone interact. energy: -0.855
local terms energy: -104.721531
where:
bonds (distance) C4'-P energy: -13.152
bonds (distance) P-C4' energy: -22.774
flat angles C4'-P-C4' energy: -20.392
flat angles P-C4'-P energy: -20.430
tors. eta vs tors. theta energy: -27.974
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -329.088165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.088165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.257539 (E_RNA)
where:
Base-Base interactions energy: -227.287
where: short stacking energy: -106.142
Base-Backbone interact. energy: -0.285
local terms energy: -101.685215
where:
bonds (distance) C4'-P energy: -17.373
bonds (distance) P-C4' energy: -20.765
flat angles C4'-P-C4' energy: -22.328
flat angles P-C4'-P energy: -11.538
tors. eta vs tors. theta energy: -29.681
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -318.086617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.086617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.398081 (E_RNA)
where:
Base-Base interactions energy: -226.114
where: short stacking energy: -93.789
Base-Backbone interact. energy: -0.047
local terms energy: -92.236987
where:
bonds (distance) C4'-P energy: -11.925
bonds (distance) P-C4' energy: -22.186
flat angles C4'-P-C4' energy: -17.984
flat angles P-C4'-P energy: -13.898
tors. eta vs tors. theta energy: -26.245
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -319.869216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.869216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.922452 (E_RNA)
where:
Base-Base interactions energy: -220.635
where: short stacking energy: -86.556
Base-Backbone interact. energy: -1.782
local terms energy: -97.505829
where:
bonds (distance) C4'-P energy: -18.289
bonds (distance) P-C4' energy: -21.130
flat angles C4'-P-C4' energy: -23.859
flat angles P-C4'-P energy: -7.919
tors. eta vs tors. theta energy: -26.310
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -271.305204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.305204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.114653 (E_RNA)
where:
Base-Base interactions energy: -187.680
where: short stacking energy: -79.330
Base-Backbone interact. energy: -1.680
local terms energy: -82.754215
where:
bonds (distance) C4'-P energy: -17.007
bonds (distance) P-C4' energy: -11.448
flat angles C4'-P-C4' energy: -20.342
flat angles P-C4'-P energy: -13.486
tors. eta vs tors. theta energy: -20.472
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -284.655423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.655423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.930176 (E_RNA)
where:
Base-Base interactions energy: -200.438
where: short stacking energy: -78.830
Base-Backbone interact. energy: -0.167
local terms energy: -84.325177
where:
bonds (distance) C4'-P energy: -20.064
bonds (distance) P-C4' energy: -18.038
flat angles C4'-P-C4' energy: -19.500
flat angles P-C4'-P energy: -4.979
tors. eta vs tors. theta energy: -21.745
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -287.671153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.671153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.698259 (E_RNA)
where:
Base-Base interactions energy: -204.631
where: short stacking energy: -86.793
Base-Backbone interact. energy: -0.725
local terms energy: -82.342227
where:
bonds (distance) C4'-P energy: -18.681
bonds (distance) P-C4' energy: -20.313
flat angles C4'-P-C4' energy: -10.560
flat angles P-C4'-P energy: -7.854
tors. eta vs tors. theta energy: -24.934
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -366.556613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.556613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.637359 (E_RNA)
where:
Base-Base interactions energy: -251.173
where: short stacking energy: -108.991
Base-Backbone interact. energy: -1.312
local terms energy: -114.153208
where:
bonds (distance) C4'-P energy: -17.274
bonds (distance) P-C4' energy: -21.003
flat angles C4'-P-C4' energy: -25.945
flat angles P-C4'-P energy: -18.748
tors. eta vs tors. theta energy: -31.183
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -339.604396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.604396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.685683 (E_RNA)
where:
Base-Base interactions energy: -226.906
where: short stacking energy: -99.107
Base-Backbone interact. energy: -0.282
local terms energy: -112.497741
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -24.525
flat angles C4'-P-C4' energy: -20.619
flat angles P-C4'-P energy: -16.720
tors. eta vs tors. theta energy: -25.452
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -338.971125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.971125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.068747 (E_RNA)
where:
Base-Base interactions energy: -230.459
where: short stacking energy: -108.099
Base-Backbone interact. energy: -0.121
local terms energy: -108.489353
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -22.872
flat angles C4'-P-C4' energy: -20.085
flat angles P-C4'-P energy: -13.469
tors. eta vs tors. theta energy: -32.891
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -317.863224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.863224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.941728 (E_RNA)
where:
Base-Base interactions energy: -208.471
where: short stacking energy: -82.011
Base-Backbone interact. energy: -0.798
local terms energy: -108.672780
where:
bonds (distance) C4'-P energy: -22.929
bonds (distance) P-C4' energy: -22.623
flat angles C4'-P-C4' energy: -20.834
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -25.402
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -332.258986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.258986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.458456 (E_RNA)
where:
Base-Base interactions energy: -234.206
where: short stacking energy: -105.496
Base-Backbone interact. energy: -0.034
local terms energy: -98.218261
where:
bonds (distance) C4'-P energy: -12.333
bonds (distance) P-C4' energy: -16.950
flat angles C4'-P-C4' energy: -26.408
flat angles P-C4'-P energy: -14.511
tors. eta vs tors. theta energy: -28.016
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -320.926962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.926962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.969109 (E_RNA)
where:
Base-Base interactions energy: -213.725
where: short stacking energy: -92.442
Base-Backbone interact. energy: -0.080
local terms energy: -107.164614
where:
bonds (distance) C4'-P energy: -18.962
bonds (distance) P-C4' energy: -17.264
flat angles C4'-P-C4' energy: -25.116
flat angles P-C4'-P energy: -16.960
tors. eta vs tors. theta energy: -28.863
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -302.615032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.615032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.690591 (E_RNA)
where:
Base-Base interactions energy: -203.100
where: short stacking energy: -81.795
Base-Backbone interact. energy: -0.885
local terms energy: -98.706360
where:
bonds (distance) C4'-P energy: -18.926
bonds (distance) P-C4' energy: -21.717
flat angles C4'-P-C4' energy: -18.808
flat angles P-C4'-P energy: -12.476
tors. eta vs tors. theta energy: -26.779
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -263.163891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.163891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.453532 (E_RNA)
where:
Base-Base interactions energy: -179.383
where: short stacking energy: -62.501
Base-Backbone interact. energy: -0.527
local terms energy: -83.543848
where:
bonds (distance) C4'-P energy: -19.777
bonds (distance) P-C4' energy: -14.303
flat angles C4'-P-C4' energy: -19.504
flat angles P-C4'-P energy: -12.024
tors. eta vs tors. theta energy: -17.936
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -286.035931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.035931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.102214 (E_RNA)
where:
Base-Base interactions energy: -209.966
where: short stacking energy: -85.678
Base-Backbone interact. energy: 0.228
local terms energy: -76.364183
where:
bonds (distance) C4'-P energy: -11.190
bonds (distance) P-C4' energy: -8.896
flat angles C4'-P-C4' energy: -23.719
flat angles P-C4'-P energy: -11.806
tors. eta vs tors. theta energy: -20.753
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -310.341419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.341419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.541225 (E_RNA)
where:
Base-Base interactions energy: -201.726
where: short stacking energy: -84.531
Base-Backbone interact. energy: -1.371
local terms energy: -107.444542
where:
bonds (distance) C4'-P energy: -22.083
bonds (distance) P-C4' energy: -19.534
flat angles C4'-P-C4' energy: -21.217
flat angles P-C4'-P energy: -16.771
tors. eta vs tors. theta energy: -27.838
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -367.834207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.834207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.096599 (E_RNA)
where:
Base-Base interactions energy: -247.711
where: short stacking energy: -99.169
Base-Backbone interact. energy: 1.339
local terms energy: -121.724083
where:
bonds (distance) C4'-P energy: -23.185
bonds (distance) P-C4' energy: -22.080
flat angles C4'-P-C4' energy: -24.201
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -31.568
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -346.263946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.263946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.325827 (E_RNA)
where:
Base-Base interactions energy: -233.729
where: short stacking energy: -97.474
Base-Backbone interact. energy: -2.015
local terms energy: -110.582120
where:
bonds (distance) C4'-P energy: -15.592
bonds (distance) P-C4' energy: -22.498
flat angles C4'-P-C4' energy: -23.274
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -27.420
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -342.467962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.467962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.904663 (E_RNA)
where:
Base-Base interactions energy: -227.925
where: short stacking energy: -104.319
Base-Backbone interact. energy: -0.485
local terms energy: -114.495055
where:
bonds (distance) C4'-P energy: -21.993
bonds (distance) P-C4' energy: -15.371
flat angles C4'-P-C4' energy: -25.887
flat angles P-C4'-P energy: -16.877
tors. eta vs tors. theta energy: -34.366
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -328.451870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.451870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.543521 (E_RNA)
where:
Base-Base interactions energy: -215.448
where: short stacking energy: -98.785
Base-Backbone interact. energy: -0.144
local terms energy: -112.951803
where:
bonds (distance) C4'-P energy: -19.840
bonds (distance) P-C4' energy: -21.590
flat angles C4'-P-C4' energy: -24.583
flat angles P-C4'-P energy: -16.193
tors. eta vs tors. theta energy: -30.745
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -302.746975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.746975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.799602 (E_RNA)
where:
Base-Base interactions energy: -203.439
where: short stacking energy: -87.631
Base-Backbone interact. energy: -1.157
local terms energy: -98.204131
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -21.130
flat angles C4'-P-C4' energy: -18.118
flat angles P-C4'-P energy: -14.623
tors. eta vs tors. theta energy: -27.117
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -322.854089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.854089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.971830 (E_RNA)
where:
Base-Base interactions energy: -227.004
where: short stacking energy: -96.858
Base-Backbone interact. energy: -0.761
local terms energy: -95.207231
where:
bonds (distance) C4'-P energy: -19.269
bonds (distance) P-C4' energy: -21.465
flat angles C4'-P-C4' energy: -21.150
flat angles P-C4'-P energy: -9.395
tors. eta vs tors. theta energy: -23.928
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -296.107031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.107031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.250121 (E_RNA)
where:
Base-Base interactions energy: -209.559
where: short stacking energy: -76.843
Base-Backbone interact. energy: -0.822
local terms energy: -85.869560
where:
bonds (distance) C4'-P energy: -16.826
bonds (distance) P-C4' energy: -13.593
flat angles C4'-P-C4' energy: -17.924
flat angles P-C4'-P energy: -18.320
tors. eta vs tors. theta energy: -19.208
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -299.019158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.019158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.309269 (E_RNA)
where:
Base-Base interactions energy: -206.931
where: short stacking energy: -88.508
Base-Backbone interact. energy: -1.748
local terms energy: -90.630447
where:
bonds (distance) C4'-P energy: -16.384
bonds (distance) P-C4' energy: -10.522
flat angles C4'-P-C4' energy: -21.942
flat angles P-C4'-P energy: -15.309
tors. eta vs tors. theta energy: -26.474
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -267.091067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.091067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.570110 (E_RNA)
where:
Base-Base interactions energy: -184.489
where: short stacking energy: -71.543
Base-Backbone interact. energy: -0.287
local terms energy: -82.793590
where:
bonds (distance) C4'-P energy: -14.039
bonds (distance) P-C4' energy: -18.963
flat angles C4'-P-C4' energy: -17.077
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -19.694
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -270.939433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.939433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.117452 (E_RNA)
where:
Base-Base interactions energy: -175.904
where: short stacking energy: -69.021
Base-Backbone interact. energy: -0.001
local terms energy: -95.212773
where:
bonds (distance) C4'-P energy: -12.913
bonds (distance) P-C4' energy: -21.305
flat angles C4'-P-C4' energy: -22.574
flat angles P-C4'-P energy: -15.695
tors. eta vs tors. theta energy: -22.725
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -351.642515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.642515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.747935 (E_RNA)
where:
Base-Base interactions energy: -240.020
where: short stacking energy: -105.579
Base-Backbone interact. energy: 0.082
local terms energy: -111.810523
where:
bonds (distance) C4'-P energy: -21.204
bonds (distance) P-C4' energy: -23.136
flat angles C4'-P-C4' energy: -21.271
flat angles P-C4'-P energy: -17.223
tors. eta vs tors. theta energy: -28.977
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -340.927221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.927221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.950178 (E_RNA)
where:
Base-Base interactions energy: -242.333
where: short stacking energy: -106.691
Base-Backbone interact. energy: -0.913
local terms energy: -97.703890
where:
bonds (distance) C4'-P energy: -21.665
bonds (distance) P-C4' energy: -16.569
flat angles C4'-P-C4' energy: -22.300
flat angles P-C4'-P energy: -10.561
tors. eta vs tors. theta energy: -26.610
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -342.726071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.726071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.893208 (E_RNA)
where:
Base-Base interactions energy: -230.835
where: short stacking energy: -101.622
Base-Backbone interact. energy: -0.656
local terms energy: -111.402357
where:
bonds (distance) C4'-P energy: -21.378
bonds (distance) P-C4' energy: -20.175
flat angles C4'-P-C4' energy: -20.686
flat angles P-C4'-P energy: -15.706
tors. eta vs tors. theta energy: -33.458
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -325.016511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.016511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.310357 (E_RNA)
where:
Base-Base interactions energy: -211.159
where: short stacking energy: -98.254
Base-Backbone interact. energy: -2.655
local terms energy: -111.495980
where:
bonds (distance) C4'-P energy: -21.149
bonds (distance) P-C4' energy: -23.391
flat angles C4'-P-C4' energy: -18.950
flat angles P-C4'-P energy: -18.414
tors. eta vs tors. theta energy: -29.592
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -316.906534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.906534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.837405 (E_RNA)
where:
Base-Base interactions energy: -212.551
where: short stacking energy: -95.932
Base-Backbone interact. energy: -0.847
local terms energy: -104.439152
where:
bonds (distance) C4'-P energy: -17.820
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -22.670
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -26.167
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -303.706918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.706918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.794628 (E_RNA)
where:
Base-Base interactions energy: -214.016
where: short stacking energy: -79.391
Base-Backbone interact. energy: -0.830
local terms energy: -88.949035
where:
bonds (distance) C4'-P energy: -17.706
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -16.915
flat angles P-C4'-P energy: -14.757
tors. eta vs tors. theta energy: -19.431
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -305.670446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.670446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.699526 (E_RNA)
where:
Base-Base interactions energy: -208.794
where: short stacking energy: -83.075
Base-Backbone interact. energy: -0.138
local terms energy: -96.766990
where:
bonds (distance) C4'-P energy: -17.780
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -17.765
flat angles P-C4'-P energy: -11.372
tors. eta vs tors. theta energy: -27.056
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -284.864973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.864973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.943030 (E_RNA)
where:
Base-Base interactions energy: -193.491
where: short stacking energy: -67.962
Base-Backbone interact. energy: -1.223
local terms energy: -90.229479
where:
bonds (distance) C4'-P energy: -16.989
bonds (distance) P-C4' energy: -18.517
flat angles C4'-P-C4' energy: -17.189
flat angles P-C4'-P energy: -17.843
tors. eta vs tors. theta energy: -19.691
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -295.412148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.412148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.657064 (E_RNA)
where:
Base-Base interactions energy: -195.936
where: short stacking energy: -87.225
Base-Backbone interact. energy: 0.546
local terms energy: -100.267615
where:
bonds (distance) C4'-P energy: -17.891
bonds (distance) P-C4' energy: -23.064
flat angles C4'-P-C4' energy: -19.494
flat angles P-C4'-P energy: -13.630
tors. eta vs tors. theta energy: -26.189
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -275.177901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.177901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.293702 (E_RNA)
where:
Base-Base interactions energy: -184.961
where: short stacking energy: -68.881
Base-Backbone interact. energy: -0.127
local terms energy: -90.205573
where:
bonds (distance) C4'-P energy: -21.061
bonds (distance) P-C4' energy: -18.356
flat angles C4'-P-C4' energy: -18.283
flat angles P-C4'-P energy: -16.083
tors. eta vs tors. theta energy: -16.423
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -353.419381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.419381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.426088 (E_RNA)
where:
Base-Base interactions energy: -232.540
where: short stacking energy: -107.701
Base-Backbone interact. energy: -1.880
local terms energy: -119.006186
where:
bonds (distance) C4'-P energy: -24.692
bonds (distance) P-C4' energy: -20.230
flat angles C4'-P-C4' energy: -24.483
flat angles P-C4'-P energy: -15.761
tors. eta vs tors. theta energy: -33.840
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -344.828193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.828193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.019451 (E_RNA)
where:
Base-Base interactions energy: -225.847
where: short stacking energy: -99.959
Base-Backbone interact. energy: -0.003
local terms energy: -119.169755
where:
bonds (distance) C4'-P energy: -20.801
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -22.943
flat angles P-C4'-P energy: -16.331
tors. eta vs tors. theta energy: -34.097
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -340.665285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.665285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.899668 (E_RNA)
where:
Base-Base interactions energy: -228.746
where: short stacking energy: -95.344
Base-Backbone interact. energy: -1.110
local terms energy: -111.043547
where:
bonds (distance) C4'-P energy: -21.299
bonds (distance) P-C4' energy: -21.831
flat angles C4'-P-C4' energy: -20.549
flat angles P-C4'-P energy: -17.895
tors. eta vs tors. theta energy: -29.469
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -339.557382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.557382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.810116 (E_RNA)
where:
Base-Base interactions energy: -223.264
where: short stacking energy: -103.353
Base-Backbone interact. energy: -0.749
local terms energy: -115.796416
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -21.027
flat angles C4'-P-C4' energy: -23.143
flat angles P-C4'-P energy: -18.248
tors. eta vs tors. theta energy: -34.735
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -326.949430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.949430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.044565 (E_RNA)
where:
Base-Base interactions energy: -219.345
where: short stacking energy: -99.516
Base-Backbone interact. energy: -0.818
local terms energy: -106.881445
where:
bonds (distance) C4'-P energy: -18.797
bonds (distance) P-C4' energy: -21.492
flat angles C4'-P-C4' energy: -19.610
flat angles P-C4'-P energy: -15.528
tors. eta vs tors. theta energy: -31.454
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -316.807790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.807790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.031893 (E_RNA)
where:
Base-Base interactions energy: -214.037
where: short stacking energy: -81.573
Base-Backbone interact. energy: -1.849
local terms energy: -101.146225
where:
bonds (distance) C4'-P energy: -21.219
bonds (distance) P-C4' energy: -18.892
flat angles C4'-P-C4' energy: -24.078
flat angles P-C4'-P energy: -16.402
tors. eta vs tors. theta energy: -20.555
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -307.583296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.583296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.963724 (E_RNA)
where:
Base-Base interactions energy: -206.944
where: short stacking energy: -85.795
Base-Backbone interact. energy: -1.373
local terms energy: -99.647277
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -24.241
flat angles C4'-P-C4' energy: -24.097
flat angles P-C4'-P energy: -10.251
tors. eta vs tors. theta energy: -26.852
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -283.651169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.651169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.182591 (E_RNA)
where:
Base-Base interactions energy: -191.924
where: short stacking energy: -81.571
Base-Backbone interact. energy: -0.188
local terms energy: -92.070684
where:
bonds (distance) C4'-P energy: -12.231
bonds (distance) P-C4' energy: -22.713
flat angles C4'-P-C4' energy: -22.269
flat angles P-C4'-P energy: -14.599
tors. eta vs tors. theta energy: -20.259
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -270.851120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.851120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.466356 (E_RNA)
where:
Base-Base interactions energy: -177.388
where: short stacking energy: -66.008
Base-Backbone interact. energy: -1.708
local terms energy: -92.370376
where:
bonds (distance) C4'-P energy: -20.415
bonds (distance) P-C4' energy: -16.592
flat angles C4'-P-C4' energy: -20.213
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -19.011
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -262.804516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.804516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.922551 (E_RNA)
where:
Base-Base interactions energy: -166.933
where: short stacking energy: -61.835
Base-Backbone interact. energy: -0.587
local terms energy: -95.402347
where:
bonds (distance) C4'-P energy: -16.470
bonds (distance) P-C4' energy: -20.865
flat angles C4'-P-C4' energy: -19.707
flat angles P-C4'-P energy: -15.642
tors. eta vs tors. theta energy: -22.718
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -338.453891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.453891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.505825 (E_RNA)
where:
Base-Base interactions energy: -219.661
where: short stacking energy: -104.760
Base-Backbone interact. energy: -0.128
local terms energy: -118.717472
where:
bonds (distance) C4'-P energy: -22.312
bonds (distance) P-C4' energy: -22.964
flat angles C4'-P-C4' energy: -24.708
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -31.148
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -348.822865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.822865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.858469 (E_RNA)
where:
Base-Base interactions energy: -231.293
where: short stacking energy: -106.433
Base-Backbone interact. energy: -1.735
local terms energy: -115.830576
where:
bonds (distance) C4'-P energy: -20.059
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -23.902
flat angles P-C4'-P energy: -16.746
tors. eta vs tors. theta energy: -31.238
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -344.452259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.452259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.573585 (E_RNA)
where:
Base-Base interactions energy: -230.491
where: short stacking energy: -104.424
Base-Backbone interact. energy: -0.634
local terms energy: -113.448899
where:
bonds (distance) C4'-P energy: -21.762
bonds (distance) P-C4' energy: -19.576
flat angles C4'-P-C4' energy: -21.765
flat angles P-C4'-P energy: -18.394
tors. eta vs tors. theta energy: -31.952
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -335.201998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.201998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.201998 (E_RNA)
where:
Base-Base interactions energy: -221.960
where: short stacking energy: -92.277
Base-Backbone interact. energy: -0.977
local terms energy: -112.265478
where:
bonds (distance) C4'-P energy: -22.556
bonds (distance) P-C4' energy: -24.850
flat angles C4'-P-C4' energy: -22.129
flat angles P-C4'-P energy: -17.520
tors. eta vs tors. theta energy: -25.211
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -332.401751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.401751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.560703 (E_RNA)
where:
Base-Base interactions energy: -220.784
where: short stacking energy: -99.376
Base-Backbone interact. energy: -0.014
local terms energy: -111.762486
where:
bonds (distance) C4'-P energy: -22.863
bonds (distance) P-C4' energy: -22.955
flat angles C4'-P-C4' energy: -20.646
flat angles P-C4'-P energy: -15.897
tors. eta vs tors. theta energy: -29.402
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -322.205168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.205168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.377169 (E_RNA)
where:
Base-Base interactions energy: -226.774
where: short stacking energy: -95.040
Base-Backbone interact. energy: 0.035
local terms energy: -95.638734
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -20.632
flat angles P-C4'-P energy: -14.393
tors. eta vs tors. theta energy: -24.749
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -317.198032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.198032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.640964 (E_RNA)
where:
Base-Base interactions energy: -215.004
where: short stacking energy: -94.307
Base-Backbone interact. energy: -0.030
local terms energy: -102.606846
where:
bonds (distance) C4'-P energy: -22.640
bonds (distance) P-C4' energy: -22.645
flat angles C4'-P-C4' energy: -16.482
flat angles P-C4'-P energy: -12.959
tors. eta vs tors. theta energy: -27.881
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -293.862263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.862263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.069035 (E_RNA)
where:
Base-Base interactions energy: -202.975
where: short stacking energy: -83.139
Base-Backbone interact. energy: -0.173
local terms energy: -90.921198
where:
bonds (distance) C4'-P energy: -8.645
bonds (distance) P-C4' energy: -20.410
flat angles C4'-P-C4' energy: -23.276
flat angles P-C4'-P energy: -15.367
tors. eta vs tors. theta energy: -23.224
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -287.238500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.238500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.384260 (E_RNA)
where:
Base-Base interactions energy: -190.410
where: short stacking energy: -77.211
Base-Backbone interact. energy: -0.210
local terms energy: -96.764632
where:
bonds (distance) C4'-P energy: -21.617
bonds (distance) P-C4' energy: -23.176
flat angles C4'-P-C4' energy: -15.529
flat angles P-C4'-P energy: -10.729
tors. eta vs tors. theta energy: -25.715
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -274.423318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.423318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.032312 (E_RNA)
where:
Base-Base interactions energy: -180.562
where: short stacking energy: -69.357
Base-Backbone interact. energy: -0.517
local terms energy: -93.953202
where:
bonds (distance) C4'-P energy: -20.009
bonds (distance) P-C4' energy: -18.853
flat angles C4'-P-C4' energy: -21.508
flat angles P-C4'-P energy: -13.852
tors. eta vs tors. theta energy: -19.732
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -349.286932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.286932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.571147 (E_RNA)
where:
Base-Base interactions energy: -228.889
where: short stacking energy: -112.351
Base-Backbone interact. energy: -0.126
local terms energy: -120.556187
where:
bonds (distance) C4'-P energy: -24.411
bonds (distance) P-C4' energy: -22.391
flat angles C4'-P-C4' energy: -25.882
flat angles P-C4'-P energy: -14.599
tors. eta vs tors. theta energy: -33.273
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -346.889321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.889321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.158452 (E_RNA)
where:
Base-Base interactions energy: -228.693
where: short stacking energy: -100.938
Base-Backbone interact. energy: -0.788
local terms energy: -117.677309
where:
bonds (distance) C4'-P energy: -21.093
bonds (distance) P-C4' energy: -21.726
flat angles C4'-P-C4' energy: -25.337
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -32.386
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -324.943143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.943143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.422060 (E_RNA)
where:
Base-Base interactions energy: -215.090
where: short stacking energy: -96.693
Base-Backbone interact. energy: -0.013
local terms energy: -110.319191
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -15.531
flat angles C4'-P-C4' energy: -24.208
flat angles P-C4'-P energy: -16.468
tors. eta vs tors. theta energy: -30.460
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -320.469768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.469768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.565426 (E_RNA)
where:
Base-Base interactions energy: -218.438
where: short stacking energy: -92.286
Base-Backbone interact. energy: -0.207
local terms energy: -101.920738
where:
bonds (distance) C4'-P energy: -21.575
bonds (distance) P-C4' energy: -18.316
flat angles C4'-P-C4' energy: -24.835
flat angles P-C4'-P energy: -11.772
tors. eta vs tors. theta energy: -25.422
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -322.732710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.732710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.905585 (E_RNA)
where:
Base-Base interactions energy: -210.718
where: short stacking energy: -98.552
Base-Backbone interact. energy: -0.222
local terms energy: -111.965317
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -15.463
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -14.573
tors. eta vs tors. theta energy: -31.244
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -311.359214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.359214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.583567 (E_RNA)
where:
Base-Base interactions energy: -218.448
where: short stacking energy: -97.962
Base-Backbone interact. energy: -0.254
local terms energy: -92.881448
where:
bonds (distance) C4'-P energy: -17.823
bonds (distance) P-C4' energy: -16.222
flat angles C4'-P-C4' energy: -20.809
flat angles P-C4'-P energy: -9.266
tors. eta vs tors. theta energy: -28.762
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -307.670142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.670142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.813219 (E_RNA)
where:
Base-Base interactions energy: -217.472
where: short stacking energy: -87.258
Base-Backbone interact. energy: -1.273
local terms energy: -89.067588
where:
bonds (distance) C4'-P energy: -12.919
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -19.165
flat angles P-C4'-P energy: -10.804
tors. eta vs tors. theta energy: -24.899
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -303.824682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.824682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.426138 (E_RNA)
where:
Base-Base interactions energy: -207.377
where: short stacking energy: -91.255
Base-Backbone interact. energy: -0.041
local terms energy: -97.008509
where:
bonds (distance) C4'-P energy: -21.769
bonds (distance) P-C4' energy: -21.214
flat angles C4'-P-C4' energy: -20.146
flat angles P-C4'-P energy: -8.939
tors. eta vs tors. theta energy: -24.941
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -277.077946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.077946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.503382 (E_RNA)
where:
Base-Base interactions energy: -189.829
where: short stacking energy: -81.294
Base-Backbone interact. energy: -0.047
local terms energy: -87.627455
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -16.858
flat angles C4'-P-C4' energy: -18.629
flat angles P-C4'-P energy: -11.238
tors. eta vs tors. theta energy: -24.925
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -249.484587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.484587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.119787 (E_RNA)
where:
Base-Base interactions energy: -170.814
where: short stacking energy: -67.408
Base-Backbone interact. energy: -0.974
local terms energy: -79.332013
where:
bonds (distance) C4'-P energy: -19.415
bonds (distance) P-C4' energy: -13.917
flat angles C4'-P-C4' energy: -22.834
flat angles P-C4'-P energy: -11.155
tors. eta vs tors. theta energy: -12.011
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -348.266791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.266791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.400698 (E_RNA)
where:
Base-Base interactions energy: -235.825
where: short stacking energy: -114.180
Base-Backbone interact. energy: -0.045
local terms energy: -112.531482
where:
bonds (distance) C4'-P energy: -22.696
bonds (distance) P-C4' energy: -18.536
flat angles C4'-P-C4' energy: -24.440
flat angles P-C4'-P energy: -17.110
tors. eta vs tors. theta energy: -29.750
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -356.486684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.486684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.863056 (E_RNA)
where:
Base-Base interactions energy: -244.295
where: short stacking energy: -111.995
Base-Backbone interact. energy: -1.147
local terms energy: -111.421004
where:
bonds (distance) C4'-P energy: -19.527
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -22.010
flat angles P-C4'-P energy: -16.931
tors. eta vs tors. theta energy: -33.810
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -330.731144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.731144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.783691 (E_RNA)
where:
Base-Base interactions energy: -228.542
where: short stacking energy: -100.904
Base-Backbone interact. energy: -0.005
local terms energy: -102.237165
where:
bonds (distance) C4'-P energy: -13.677
bonds (distance) P-C4' energy: -20.825
flat angles C4'-P-C4' energy: -23.676
flat angles P-C4'-P energy: -14.133
tors. eta vs tors. theta energy: -29.925
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -330.588423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.588423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.929238 (E_RNA)
where:
Base-Base interactions energy: -220.767
where: short stacking energy: -100.983
Base-Backbone interact. energy: -0.106
local terms energy: -110.056437
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -19.910
flat angles C4'-P-C4' energy: -24.507
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -26.963
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -322.159989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.159989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.323274 (E_RNA)
where:
Base-Base interactions energy: -215.995
where: short stacking energy: -107.648
Base-Backbone interact. energy: -0.018
local terms energy: -106.311188
where:
bonds (distance) C4'-P energy: -22.448
bonds (distance) P-C4' energy: -17.216
flat angles C4'-P-C4' energy: -21.804
flat angles P-C4'-P energy: -16.183
tors. eta vs tors. theta energy: -28.660
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -314.888296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.888296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.933597 (E_RNA)
where:
Base-Base interactions energy: -211.804
where: short stacking energy: -86.818
Base-Backbone interact. energy: -0.912
local terms energy: -102.218015
where:
bonds (distance) C4'-P energy: -17.334
bonds (distance) P-C4' energy: -19.077
flat angles C4'-P-C4' energy: -24.310
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -30.260
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -293.835151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.835151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.137388 (E_RNA)
where:
Base-Base interactions energy: -202.241
where: short stacking energy: -85.512
Base-Backbone interact. energy: -0.090
local terms energy: -91.805448
where:
bonds (distance) C4'-P energy: -14.906
bonds (distance) P-C4' energy: -16.961
flat angles C4'-P-C4' energy: -17.620
flat angles P-C4'-P energy: -17.060
tors. eta vs tors. theta energy: -25.258
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -297.886751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.886751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.175700 (E_RNA)
where:
Base-Base interactions energy: -200.997
where: short stacking energy: -88.483
Base-Backbone interact. energy: -0.130
local terms energy: -97.048314
where:
bonds (distance) C4'-P energy: -16.002
bonds (distance) P-C4' energy: -17.376
flat angles C4'-P-C4' energy: -19.970
flat angles P-C4'-P energy: -17.215
tors. eta vs tors. theta energy: -26.486
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -296.726736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.726736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.235267 (E_RNA)
where:
Base-Base interactions energy: -206.759
where: short stacking energy: -83.509
Base-Backbone interact. energy: -0.044
local terms energy: -90.432411
where:
bonds (distance) C4'-P energy: -10.548
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -21.808
flat angles P-C4'-P energy: -17.924
tors. eta vs tors. theta energy: -22.905
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -273.275433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.275433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.449648 (E_RNA)
where:
Base-Base interactions energy: -193.305
where: short stacking energy: -89.838
Base-Backbone interact. energy: -0.020
local terms energy: -80.123798
where:
bonds (distance) C4'-P energy: -17.200
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -19.188
flat angles P-C4'-P energy: -4.730
tors. eta vs tors. theta energy: -21.046
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -345.317652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.317652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.554661 (E_RNA)
where:
Base-Base interactions energy: -235.317
where: short stacking energy: -106.858
Base-Backbone interact. energy: -0.368
local terms energy: -109.870120
where:
bonds (distance) C4'-P energy: -19.480
bonds (distance) P-C4' energy: -23.986
flat angles C4'-P-C4' energy: -23.311
flat angles P-C4'-P energy: -14.926
tors. eta vs tors. theta energy: -28.167
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -342.683206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.683206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.777101 (E_RNA)
where:
Base-Base interactions energy: -225.393
where: short stacking energy: -98.991
Base-Backbone interact. energy: -0.002
local terms energy: -117.382730
where:
bonds (distance) C4'-P energy: -22.133
bonds (distance) P-C4' energy: -25.064
flat angles C4'-P-C4' energy: -21.729
flat angles P-C4'-P energy: -15.958
tors. eta vs tors. theta energy: -32.498
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -345.837979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.837979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.975465 (E_RNA)
where:
Base-Base interactions energy: -231.340
where: short stacking energy: -110.696
Base-Backbone interact. energy: -0.631
local terms energy: -114.004322
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -22.545
flat angles C4'-P-C4' energy: -20.285
flat angles P-C4'-P energy: -12.216
tors. eta vs tors. theta energy: -34.937
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -328.994800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.994800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.240121 (E_RNA)
where:
Base-Base interactions energy: -222.421
where: short stacking energy: -104.317
Base-Backbone interact. energy: -0.126
local terms energy: -106.693234
where:
bonds (distance) C4'-P energy: -17.865
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -20.417
flat angles P-C4'-P energy: -14.707
tors. eta vs tors. theta energy: -32.190
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -323.425889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.425889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.508569 (E_RNA)
where:
Base-Base interactions energy: -231.584
where: short stacking energy: -94.677
Base-Backbone interact. energy: -0.440
local terms energy: -91.484820
where:
bonds (distance) C4'-P energy: -18.297
bonds (distance) P-C4' energy: -16.858
flat angles C4'-P-C4' energy: -19.682
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -20.414
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -300.466002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.466002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.777213 (E_RNA)
where:
Base-Base interactions energy: -195.050
where: short stacking energy: -83.495
Base-Backbone interact. energy: -0.265
local terms energy: -105.462113
where:
bonds (distance) C4'-P energy: -22.223
bonds (distance) P-C4' energy: -19.984
flat angles C4'-P-C4' energy: -23.214
flat angles P-C4'-P energy: -16.118
tors. eta vs tors. theta energy: -23.923
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -292.893942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.893942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.333300 (E_RNA)
where:
Base-Base interactions energy: -195.510
where: short stacking energy: -80.296
Base-Backbone interact. energy: -0.043
local terms energy: -97.779900
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -20.139
flat angles P-C4'-P energy: -14.909
tors. eta vs tors. theta energy: -21.979
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -314.430548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.430548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.732375 (E_RNA)
where:
Base-Base interactions energy: -218.167
where: short stacking energy: -100.010
Base-Backbone interact. energy: -0.762
local terms energy: -95.802955
where:
bonds (distance) C4'-P energy: -13.577
bonds (distance) P-C4' energy: -16.413
flat angles C4'-P-C4' energy: -20.446
flat angles P-C4'-P energy: -14.204
tors. eta vs tors. theta energy: -31.163
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -291.164760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.164760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.935420 (E_RNA)
where:
Base-Base interactions energy: -187.838
where: short stacking energy: -80.028
Base-Backbone interact. energy: -0.648
local terms energy: -103.449328
where:
bonds (distance) C4'-P energy: -26.675
bonds (distance) P-C4' energy: -19.700
flat angles C4'-P-C4' energy: -19.929
flat angles P-C4'-P energy: -14.350
tors. eta vs tors. theta energy: -22.796
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -244.328186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.328186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.698743 (E_RNA)
where:
Base-Base interactions energy: -160.404
where: short stacking energy: -60.333
Base-Backbone interact. energy: 1.030
local terms energy: -87.324733
where:
bonds (distance) C4'-P energy: -20.195
bonds (distance) P-C4' energy: -19.660
flat angles C4'-P-C4' energy: -14.099
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: -16.483
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -348.650139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.650139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.703360 (E_RNA)
where:
Base-Base interactions energy: -236.058
where: short stacking energy: -111.020
Base-Backbone interact. energy: -0.021
local terms energy: -112.625118
where:
bonds (distance) C4'-P energy: -21.889
bonds (distance) P-C4' energy: -20.804
flat angles C4'-P-C4' energy: -23.091
flat angles P-C4'-P energy: -13.754
tors. eta vs tors. theta energy: -33.086
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -344.945340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.945340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.039366 (E_RNA)
where:
Base-Base interactions energy: -229.670
where: short stacking energy: -104.433
Base-Backbone interact. energy: -0.110
local terms energy: -115.259371
where:
bonds (distance) C4'-P energy: -23.769
bonds (distance) P-C4' energy: -24.606
flat angles C4'-P-C4' energy: -23.217
flat angles P-C4'-P energy: -17.520
tors. eta vs tors. theta energy: -26.147
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -335.666841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.666841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.044334 (E_RNA)
where:
Base-Base interactions energy: -223.029
where: short stacking energy: -104.429
Base-Backbone interact. energy: -0.024
local terms energy: -112.991656
where:
bonds (distance) C4'-P energy: -20.176
bonds (distance) P-C4' energy: -20.887
flat angles C4'-P-C4' energy: -23.871
flat angles P-C4'-P energy: -15.650
tors. eta vs tors. theta energy: -32.408
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -334.807455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.807455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.224359 (E_RNA)
where:
Base-Base interactions energy: -222.347
where: short stacking energy: -100.674
Base-Backbone interact. energy: -0.313
local terms energy: -112.564076
where:
bonds (distance) C4'-P energy: -22.656
bonds (distance) P-C4' energy: -20.826
flat angles C4'-P-C4' energy: -21.001
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -31.212
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -328.936744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.936744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.022408 (E_RNA)
where:
Base-Base interactions energy: -219.308
where: short stacking energy: -94.008
Base-Backbone interact. energy: -0.026
local terms energy: -109.688945
where:
bonds (distance) C4'-P energy: -21.467
bonds (distance) P-C4' energy: -19.320
flat angles C4'-P-C4' energy: -20.733
flat angles P-C4'-P energy: -15.447
tors. eta vs tors. theta energy: -32.721
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -314.600933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.600933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.794506 (E_RNA)
where:
Base-Base interactions energy: -221.016
where: short stacking energy: -88.919
Base-Backbone interact. energy: -0.062
local terms energy: -93.716840
where:
bonds (distance) C4'-P energy: -14.262
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -18.363
flat angles P-C4'-P energy: -14.935
tors. eta vs tors. theta energy: -24.535
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -311.647244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.647244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.742957 (E_RNA)
where:
Base-Base interactions energy: -213.315
where: short stacking energy: -93.432
Base-Backbone interact. energy: -1.904
local terms energy: -96.524479
where:
bonds (distance) C4'-P energy: -18.142
bonds (distance) P-C4' energy: -18.093
flat angles C4'-P-C4' energy: -21.041
flat angles P-C4'-P energy: -9.179
tors. eta vs tors. theta energy: -30.069
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -291.950805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.950805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.434565 (E_RNA)
where:
Base-Base interactions energy: -203.747
where: short stacking energy: -80.808
Base-Backbone interact. energy: -0.055
local terms energy: -88.632711
where:
bonds (distance) C4'-P energy: -20.527
bonds (distance) P-C4' energy: -15.262
flat angles C4'-P-C4' energy: -20.746
flat angles P-C4'-P energy: -4.514
tors. eta vs tors. theta energy: -27.584
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -292.173251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.173251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.176897 (E_RNA)
where:
Base-Base interactions energy: -186.210
where: short stacking energy: -76.254
Base-Backbone interact. energy: -3.155
local terms energy: -102.812407
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -21.377
flat angles C4'-P-C4' energy: -22.526
flat angles P-C4'-P energy: -10.595
tors. eta vs tors. theta energy: -26.471
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -279.629112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.629112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.955735 (E_RNA)
where:
Base-Base interactions energy: -196.944
where: short stacking energy: -82.436
Base-Backbone interact. energy: 0.394
local terms energy: -83.405891
where:
bonds (distance) C4'-P energy: -12.103
bonds (distance) P-C4' energy: -9.264
flat angles C4'-P-C4' energy: -21.176
flat angles P-C4'-P energy: -15.133
tors. eta vs tors. theta energy: -25.730
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -357.575982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.575982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.906927 (E_RNA)
where:
Base-Base interactions energy: -247.889
where: short stacking energy: -112.737
Base-Backbone interact. energy: -1.273
local terms energy: -108.745048
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -21.825
flat angles P-C4'-P energy: -11.415
tors. eta vs tors. theta energy: -34.151
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -338.167339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.167339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.256830 (E_RNA)
where:
Base-Base interactions energy: -226.638
where: short stacking energy: -98.727
Base-Backbone interact. energy: -0.371
local terms energy: -111.247807
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -23.235
flat angles C4'-P-C4' energy: -23.265
flat angles P-C4'-P energy: -14.498
tors. eta vs tors. theta energy: -28.353
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -328.988132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.988132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.608127 (E_RNA)
where:
Base-Base interactions energy: -220.638
where: short stacking energy: -102.957
Base-Backbone interact. energy: -1.139
local terms energy: -107.831197
where:
bonds (distance) C4'-P energy: -14.994
bonds (distance) P-C4' energy: -20.145
flat angles C4'-P-C4' energy: -25.557
flat angles P-C4'-P energy: -12.162
tors. eta vs tors. theta energy: -34.973
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -331.538357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.538357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.657503 (E_RNA)
where:
Base-Base interactions energy: -223.473
where: short stacking energy: -99.801
Base-Backbone interact. energy: 1.360
local terms energy: -109.543742
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -23.145
flat angles C4'-P-C4' energy: -20.705
flat angles P-C4'-P energy: -11.031
tors. eta vs tors. theta energy: -33.710
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -332.342007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.342007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.490360 (E_RNA)
where:
Base-Base interactions energy: -233.464
where: short stacking energy: -97.662
Base-Backbone interact. energy: -1.209
local terms energy: -97.817479
where:
bonds (distance) C4'-P energy: -15.049
bonds (distance) P-C4' energy: -19.157
flat angles C4'-P-C4' energy: -21.767
flat angles P-C4'-P energy: -14.029
tors. eta vs tors. theta energy: -27.815
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -314.665872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.665872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.898348 (E_RNA)
where:
Base-Base interactions energy: -212.203
where: short stacking energy: -81.803
Base-Backbone interact. energy: -0.182
local terms energy: -102.513382
where:
bonds (distance) C4'-P energy: -23.466
bonds (distance) P-C4' energy: -14.922
flat angles C4'-P-C4' energy: -21.674
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -24.748
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -310.533493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.533493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.085478 (E_RNA)
where:
Base-Base interactions energy: -207.419
where: short stacking energy: -93.881
Base-Backbone interact. energy: -0.942
local terms energy: -102.724757
where:
bonds (distance) C4'-P energy: -18.955
bonds (distance) P-C4' energy: -18.032
flat angles C4'-P-C4' energy: -21.024
flat angles P-C4'-P energy: -14.249
tors. eta vs tors. theta energy: -30.464
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -281.192053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.192053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.415649 (E_RNA)
where:
Base-Base interactions energy: -192.524
where: short stacking energy: -79.753
Base-Backbone interact. energy: -0.692
local terms energy: -88.199742
where:
bonds (distance) C4'-P energy: -18.675
bonds (distance) P-C4' energy: -20.953
flat angles C4'-P-C4' energy: -14.926
flat angles P-C4'-P energy: -10.067
tors. eta vs tors. theta energy: -23.578
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -283.845873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.845873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.383038 (E_RNA)
where:
Base-Base interactions energy: -193.957
where: short stacking energy: -88.560
Base-Backbone interact. energy: -0.332
local terms energy: -90.094813
where:
bonds (distance) C4'-P energy: -13.188
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -16.611
flat angles P-C4'-P energy: -14.820
tors. eta vs tors. theta energy: -25.750
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -275.102081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.102081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.576933 (E_RNA)
where:
Base-Base interactions energy: -192.129
where: short stacking energy: -76.405
Base-Backbone interact. energy: -0.208
local terms energy: -83.240149
where:
bonds (distance) C4'-P energy: -21.025
bonds (distance) P-C4' energy: -15.309
flat angles C4'-P-C4' energy: -13.577
flat angles P-C4'-P energy: -11.097
tors. eta vs tors. theta energy: -22.233
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -354.612744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.612744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.713855 (E_RNA)
where:
Base-Base interactions energy: -234.062
where: short stacking energy: -110.986
Base-Backbone interact. energy: -0.532
local terms energy: -120.120233
where:
bonds (distance) C4'-P energy: -20.763
bonds (distance) P-C4' energy: -24.706
flat angles C4'-P-C4' energy: -24.608
flat angles P-C4'-P energy: -14.272
tors. eta vs tors. theta energy: -35.771
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -343.259271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.259271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.391401 (E_RNA)
where:
Base-Base interactions energy: -230.924
where: short stacking energy: -110.929
Base-Backbone interact. energy: -0.838
local terms energy: -111.629521
where:
bonds (distance) C4'-P energy: -18.866
bonds (distance) P-C4' energy: -21.838
flat angles C4'-P-C4' energy: -23.954
flat angles P-C4'-P energy: -15.863
tors. eta vs tors. theta energy: -31.108
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -340.177412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.177412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.520727 (E_RNA)
where:
Base-Base interactions energy: -229.882
where: short stacking energy: -104.170
Base-Backbone interact. energy: -0.538
local terms energy: -110.101366
where:
bonds (distance) C4'-P energy: -14.165
bonds (distance) P-C4' energy: -24.464
flat angles C4'-P-C4' energy: -23.863
flat angles P-C4'-P energy: -15.401
tors. eta vs tors. theta energy: -32.208
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -331.997358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.997358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.098410 (E_RNA)
where:
Base-Base interactions energy: -215.079
where: short stacking energy: -91.694
Base-Backbone interact. energy: -0.453
local terms energy: -116.566926
where:
bonds (distance) C4'-P energy: -22.669
bonds (distance) P-C4' energy: -22.641
flat angles C4'-P-C4' energy: -19.856
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -33.171
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -325.065951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.065951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.415688 (E_RNA)
where:
Base-Base interactions energy: -222.136
where: short stacking energy: -81.707
Base-Backbone interact. energy: -1.746
local terms energy: -101.533107
where:
bonds (distance) C4'-P energy: -20.601
bonds (distance) P-C4' energy: -22.341
flat angles C4'-P-C4' energy: -20.841
flat angles P-C4'-P energy: -14.740
tors. eta vs tors. theta energy: -23.009
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -318.771401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.771401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.109949 (E_RNA)
where:
Base-Base interactions energy: -215.100
where: short stacking energy: -98.122
Base-Backbone interact. energy: -0.704
local terms energy: -103.305568
where:
bonds (distance) C4'-P energy: -18.915
bonds (distance) P-C4' energy: -17.404
flat angles C4'-P-C4' energy: -21.190
flat angles P-C4'-P energy: -17.203
tors. eta vs tors. theta energy: -28.593
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -310.005700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.005700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.252222 (E_RNA)
where:
Base-Base interactions energy: -203.983
where: short stacking energy: -90.514
Base-Backbone interact. energy: -2.747
local terms energy: -103.521925
where:
bonds (distance) C4'-P energy: -15.510
bonds (distance) P-C4' energy: -21.018
flat angles C4'-P-C4' energy: -21.882
flat angles P-C4'-P energy: -14.664
tors. eta vs tors. theta energy: -30.448
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -274.870566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.870566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.937982 (E_RNA)
where:
Base-Base interactions energy: -191.861
where: short stacking energy: -72.242
Base-Backbone interact. energy: -0.917
local terms energy: -82.160278
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -20.704
flat angles C4'-P-C4' energy: -20.585
flat angles P-C4'-P energy: -12.089
tors. eta vs tors. theta energy: -16.464
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -295.981310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.981310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.045914 (E_RNA)
where:
Base-Base interactions energy: -206.602
where: short stacking energy: -88.107
Base-Backbone interact. energy: -1.111
local terms energy: -88.332732
where:
bonds (distance) C4'-P energy: -12.794
bonds (distance) P-C4' energy: -13.139
flat angles C4'-P-C4' energy: -17.792
flat angles P-C4'-P energy: -14.963
tors. eta vs tors. theta energy: -29.646
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -270.647028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.647028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.072232 (E_RNA)
where:
Base-Base interactions energy: -176.715
where: short stacking energy: -75.488
Base-Backbone interact. energy: -0.288
local terms energy: -94.069961
where:
bonds (distance) C4'-P energy: -20.110
bonds (distance) P-C4' energy: -16.310
flat angles C4'-P-C4' energy: -20.669
flat angles P-C4'-P energy: -11.779
tors. eta vs tors. theta energy: -25.202
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -354.253201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.253201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.563892 (E_RNA)
where:
Base-Base interactions energy: -231.001
where: short stacking energy: -107.106
Base-Backbone interact. energy: -0.653
local terms energy: -122.909831
where:
bonds (distance) C4'-P energy: -19.485
bonds (distance) P-C4' energy: -25.272
flat angles C4'-P-C4' energy: -24.809
flat angles P-C4'-P energy: -18.755
tors. eta vs tors. theta energy: -34.589
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -353.741644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.741644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.796132 (E_RNA)
where:
Base-Base interactions energy: -235.127
where: short stacking energy: -107.329
Base-Backbone interact. energy: -0.564
local terms energy: -118.104324
where:
bonds (distance) C4'-P energy: -19.941
bonds (distance) P-C4' energy: -18.445
flat angles C4'-P-C4' energy: -23.267
flat angles P-C4'-P energy: -20.007
tors. eta vs tors. theta energy: -36.445
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -343.508738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.508738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.598506 (E_RNA)
where:
Base-Base interactions energy: -241.128
where: short stacking energy: -108.670
Base-Backbone interact. energy: -1.687
local terms energy: -100.783458
where:
bonds (distance) C4'-P energy: -14.052
bonds (distance) P-C4' energy: -15.848
flat angles C4'-P-C4' energy: -25.329
flat angles P-C4'-P energy: -15.663
tors. eta vs tors. theta energy: -29.891
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -332.299480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.299480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.411360 (E_RNA)
where:
Base-Base interactions energy: -222.577
where: short stacking energy: -104.276
Base-Backbone interact. energy: -0.719
local terms energy: -109.115370
where:
bonds (distance) C4'-P energy: -20.420
bonds (distance) P-C4' energy: -20.210
flat angles C4'-P-C4' energy: -20.417
flat angles P-C4'-P energy: -16.957
tors. eta vs tors. theta energy: -31.111
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -317.454166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.454166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.677488 (E_RNA)
where:
Base-Base interactions energy: -215.711
where: short stacking energy: -93.558
Base-Backbone interact. energy: -1.011
local terms energy: -100.955395
where:
bonds (distance) C4'-P energy: -18.953
bonds (distance) P-C4' energy: -15.197
flat angles C4'-P-C4' energy: -24.337
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -25.357
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -312.942705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.942705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.172096 (E_RNA)
where:
Base-Base interactions energy: -226.527
where: short stacking energy: -97.175
Base-Backbone interact. energy: -0.129
local terms energy: -86.516653
where:
bonds (distance) C4'-P energy: -18.408
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -16.243
flat angles P-C4'-P energy: -8.735
tors. eta vs tors. theta energy: -24.148
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -322.151001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.151001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.480996 (E_RNA)
where:
Base-Base interactions energy: -216.426
where: short stacking energy: -105.303
Base-Backbone interact. energy: 0.288
local terms energy: -106.343155
where:
bonds (distance) C4'-P energy: -12.550
bonds (distance) P-C4' energy: -19.126
flat angles C4'-P-C4' energy: -24.617
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -31.095
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -314.769474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.769474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.220246 (E_RNA)
where:
Base-Base interactions energy: -205.561
where: short stacking energy: -96.181
Base-Backbone interact. energy: -1.374
local terms energy: -108.285635
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -20.956
flat angles C4'-P-C4' energy: -26.029
flat angles P-C4'-P energy: -13.988
tors. eta vs tors. theta energy: -30.747
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -273.982688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.982688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.276167 (E_RNA)
where:
Base-Base interactions energy: -192.199
where: short stacking energy: -75.698
Base-Backbone interact. energy: -0.214
local terms energy: -81.863006
where:
bonds (distance) C4'-P energy: -13.594
bonds (distance) P-C4' energy: -20.347
flat angles C4'-P-C4' energy: -15.185
flat angles P-C4'-P energy: -9.914
tors. eta vs tors. theta energy: -22.823
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -281.062104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.062104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.515799 (E_RNA)
where:
Base-Base interactions energy: -195.791
where: short stacking energy: -81.323
Base-Backbone interact. energy: -0.253
local terms energy: -85.471764
where:
bonds (distance) C4'-P energy: -14.814
bonds (distance) P-C4' energy: -20.661
flat angles C4'-P-C4' energy: -15.688
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -20.964
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -349.140185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.140185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.206496 (E_RNA)
where:
Base-Base interactions energy: -232.314
where: short stacking energy: -113.399
Base-Backbone interact. energy: -0.125
local terms energy: -116.767657
where:
bonds (distance) C4'-P energy: -16.188
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -25.324
flat angles P-C4'-P energy: -18.270
tors. eta vs tors. theta energy: -33.202
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -356.863381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.863381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.028476 (E_RNA)
where:
Base-Base interactions energy: -239.994
where: short stacking energy: -111.515
Base-Backbone interact. energy: -0.412
local terms energy: -116.622166
where:
bonds (distance) C4'-P energy: -19.132
bonds (distance) P-C4' energy: -21.136
flat angles C4'-P-C4' energy: -22.208
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -35.405
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -334.202956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.202956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.296547 (E_RNA)
where:
Base-Base interactions energy: -229.510
where: short stacking energy: -104.017
Base-Backbone interact. energy: -1.671
local terms energy: -103.115734
where:
bonds (distance) C4'-P energy: -16.085
bonds (distance) P-C4' energy: -23.878
flat angles C4'-P-C4' energy: -20.055
flat angles P-C4'-P energy: -12.718
tors. eta vs tors. theta energy: -30.381
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -333.588587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.588587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.832759 (E_RNA)
where:
Base-Base interactions energy: -224.691
where: short stacking energy: -105.755
Base-Backbone interact. energy: -1.152
local terms energy: -107.989976
where:
bonds (distance) C4'-P energy: -18.221
bonds (distance) P-C4' energy: -22.654
flat angles C4'-P-C4' energy: -22.269
flat angles P-C4'-P energy: -13.870
tors. eta vs tors. theta energy: -30.976
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -332.555659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.555659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.870044 (E_RNA)
where:
Base-Base interactions energy: -225.565
where: short stacking energy: -98.059
Base-Backbone interact. energy: -0.705
local terms energy: -106.600042
where:
bonds (distance) C4'-P energy: -18.268
bonds (distance) P-C4' energy: -22.745
flat angles C4'-P-C4' energy: -20.142
flat angles P-C4'-P energy: -15.768
tors. eta vs tors. theta energy: -29.679
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -326.986428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.986428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.031885 (E_RNA)
where:
Base-Base interactions energy: -215.844
where: short stacking energy: -85.770
Base-Backbone interact. energy: -1.309
local terms energy: -109.879218
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -22.915
flat angles C4'-P-C4' energy: -22.617
flat angles P-C4'-P energy: -15.139
tors. eta vs tors. theta energy: -24.976
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -322.064148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.064148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.110325 (E_RNA)
where:
Base-Base interactions energy: -213.483
where: short stacking energy: -93.564
Base-Backbone interact. energy: 1.154
local terms energy: -109.781465
where:
bonds (distance) C4'-P energy: -22.051
bonds (distance) P-C4' energy: -22.200
flat angles C4'-P-C4' energy: -21.448
flat angles P-C4'-P energy: -15.907
tors. eta vs tors. theta energy: -28.175
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -288.134297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.134297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.326439 (E_RNA)
where:
Base-Base interactions energy: -204.058
where: short stacking energy: -80.652
Base-Backbone interact. energy: -0.089
local terms energy: -84.179982
where:
bonds (distance) C4'-P energy: -21.128
bonds (distance) P-C4' energy: -14.518
flat angles C4'-P-C4' energy: -18.778
flat angles P-C4'-P energy: -5.550
tors. eta vs tors. theta energy: -24.206
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -280.819842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.819842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.326457 (E_RNA)
where:
Base-Base interactions energy: -185.177
where: short stacking energy: -69.040
Base-Backbone interact. energy: -2.060
local terms energy: -94.090068
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -18.763
flat angles C4'-P-C4' energy: -22.029
flat angles P-C4'-P energy: -13.785
tors. eta vs tors. theta energy: -21.032
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -270.349733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.349733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.670275 (E_RNA)
where:
Base-Base interactions energy: -182.506
where: short stacking energy: -67.282
Base-Backbone interact. energy: -0.027
local terms energy: -88.136898
where:
bonds (distance) C4'-P energy: -21.874
bonds (distance) P-C4' energy: -16.719
flat angles C4'-P-C4' energy: -17.049
flat angles P-C4'-P energy: -11.903
tors. eta vs tors. theta energy: -20.592
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -344.656139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.656139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.742674 (E_RNA)
where:
Base-Base interactions energy: -228.513
where: short stacking energy: -115.794
Base-Backbone interact. energy: -0.012
local terms energy: -116.218239
where:
bonds (distance) C4'-P energy: -21.673
bonds (distance) P-C4' energy: -17.559
flat angles C4'-P-C4' energy: -26.154
flat angles P-C4'-P energy: -15.773
tors. eta vs tors. theta energy: -35.059
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -350.584843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.584843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.691575 (E_RNA)
where:
Base-Base interactions energy: -232.812
where: short stacking energy: -107.694
Base-Backbone interact. energy: -0.170
local terms energy: -117.709878
where:
bonds (distance) C4'-P energy: -18.001
bonds (distance) P-C4' energy: -21.598
flat angles C4'-P-C4' energy: -25.337
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -33.800
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -326.969876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.969876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.374389 (E_RNA)
where:
Base-Base interactions energy: -228.995
where: short stacking energy: -101.217
Base-Backbone interact. energy: 0.962
local terms energy: -99.341468
where:
bonds (distance) C4'-P energy: -17.131
bonds (distance) P-C4' energy: -16.136
flat angles C4'-P-C4' energy: -23.679
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -29.562
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -347.447820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.447820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.520586 (E_RNA)
where:
Base-Base interactions energy: -238.527
where: short stacking energy: -107.121
Base-Backbone interact. energy: -1.808
local terms energy: -107.185655
where:
bonds (distance) C4'-P energy: -11.233
bonds (distance) P-C4' energy: -22.664
flat angles C4'-P-C4' energy: -24.313
flat angles P-C4'-P energy: -17.993
tors. eta vs tors. theta energy: -30.984
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -328.440074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.440074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.671018 (E_RNA)
where:
Base-Base interactions energy: -220.733
where: short stacking energy: -94.025
Base-Backbone interact. energy: -1.072
local terms energy: -106.866213
where:
bonds (distance) C4'-P energy: -22.283
bonds (distance) P-C4' energy: -21.415
flat angles C4'-P-C4' energy: -21.948
flat angles P-C4'-P energy: -16.014
tors. eta vs tors. theta energy: -25.205
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -321.320212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.320212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.369486 (E_RNA)
where:
Base-Base interactions energy: -224.635
where: short stacking energy: -93.599
Base-Backbone interact. energy: -1.254
local terms energy: -95.480482
where:
bonds (distance) C4'-P energy: -14.475
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -20.305
flat angles P-C4'-P energy: -16.876
tors. eta vs tors. theta energy: -26.735
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -291.801248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.801248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.208747 (E_RNA)
where:
Base-Base interactions energy: -191.116
where: short stacking energy: -68.562
Base-Backbone interact. energy: -0.179
local terms energy: -100.913579
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -22.847
flat angles C4'-P-C4' energy: -24.343
flat angles P-C4'-P energy: -14.505
tors. eta vs tors. theta energy: -19.874
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -293.875153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.875153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.933781 (E_RNA)
where:
Base-Base interactions energy: -198.702
where: short stacking energy: -80.127
Base-Backbone interact. energy: -0.316
local terms energy: -94.915534
where:
bonds (distance) C4'-P energy: -20.139
bonds (distance) P-C4' energy: -17.537
flat angles C4'-P-C4' energy: -20.890
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -22.322
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -291.709681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.709681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.236127 (E_RNA)
where:
Base-Base interactions energy: -196.984
where: short stacking energy: -91.928
Base-Backbone interact. energy: -0.703
local terms energy: -94.548407
where:
bonds (distance) C4'-P energy: -15.114
bonds (distance) P-C4' energy: -19.297
flat angles C4'-P-C4' energy: -19.568
flat angles P-C4'-P energy: -11.323
tors. eta vs tors. theta energy: -29.247
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -266.961373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.961373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.534987 (E_RNA)
where:
Base-Base interactions energy: -182.614
where: short stacking energy: -74.489
Base-Backbone interact. energy: -0.171
local terms energy: -84.750148
where:
bonds (distance) C4'-P energy: -19.806
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -20.780
flat angles P-C4'-P energy: -8.830
tors. eta vs tors. theta energy: -16.375
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -349.045371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.045371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.212271 (E_RNA)
where:
Base-Base interactions energy: -236.436
where: short stacking energy: -109.511
Base-Backbone interact. energy: -1.389
local terms energy: -111.387208
where:
bonds (distance) C4'-P energy: -22.275
bonds (distance) P-C4' energy: -20.088
flat angles C4'-P-C4' energy: -21.834
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -29.709
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -346.095162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.095162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.191074 (E_RNA)
where:
Base-Base interactions energy: -233.785
where: short stacking energy: -98.296
Base-Backbone interact. energy: -0.558
local terms energy: -111.847599
where:
bonds (distance) C4'-P energy: -19.517
bonds (distance) P-C4' energy: -22.736
flat angles C4'-P-C4' energy: -19.420
flat angles P-C4'-P energy: -16.272
tors. eta vs tors. theta energy: -33.902
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -347.498984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.498984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.609454 (E_RNA)
where:
Base-Base interactions energy: -239.497
where: short stacking energy: -102.993
Base-Backbone interact. energy: -0.539
local terms energy: -107.572911
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -21.817
flat angles C4'-P-C4' energy: -23.582
flat angles P-C4'-P energy: -11.022
tors. eta vs tors. theta energy: -32.002
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -319.518164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.518164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.645595 (E_RNA)
where:
Base-Base interactions energy: -212.516
where: short stacking energy: -94.112
Base-Backbone interact. energy: -0.444
local terms energy: -106.685519
where:
bonds (distance) C4'-P energy: -20.170
bonds (distance) P-C4' energy: -17.742
flat angles C4'-P-C4' energy: -25.438
flat angles P-C4'-P energy: -12.413
tors. eta vs tors. theta energy: -30.922
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -333.315089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.315089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.323803 (E_RNA)
where:
Base-Base interactions energy: -220.946
where: short stacking energy: -89.944
Base-Backbone interact. energy: -0.407
local terms energy: -111.971103
where:
bonds (distance) C4'-P energy: -22.707
bonds (distance) P-C4' energy: -22.808
flat angles C4'-P-C4' energy: -22.007
flat angles P-C4'-P energy: -18.279
tors. eta vs tors. theta energy: -26.170
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -312.944687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.944687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.065827 (E_RNA)
where:
Base-Base interactions energy: -212.927
where: short stacking energy: -101.027
Base-Backbone interact. energy: -0.216
local terms energy: -99.922921
where:
bonds (distance) C4'-P energy: -18.826
bonds (distance) P-C4' energy: -16.228
flat angles C4'-P-C4' energy: -19.721
flat angles P-C4'-P energy: -17.888
tors. eta vs tors. theta energy: -27.260
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -305.851980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.851980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.983460 (E_RNA)
where:
Base-Base interactions energy: -210.908
where: short stacking energy: -87.744
Base-Backbone interact. energy: 0.872
local terms energy: -95.948103
where:
bonds (distance) C4'-P energy: -11.590
bonds (distance) P-C4' energy: -23.567
flat angles C4'-P-C4' energy: -23.492
flat angles P-C4'-P energy: -14.041
tors. eta vs tors. theta energy: -23.257
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -284.037988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.037988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.283690 (E_RNA)
where:
Base-Base interactions energy: -189.715
where: short stacking energy: -78.884
Base-Backbone interact. energy: 0.987
local terms energy: -95.555969
where:
bonds (distance) C4'-P energy: -21.313
bonds (distance) P-C4' energy: -19.925
flat angles C4'-P-C4' energy: -23.686
flat angles P-C4'-P energy: -12.630
tors. eta vs tors. theta energy: -18.002
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -271.296380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.296380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.759415 (E_RNA)
where:
Base-Base interactions energy: -174.706
where: short stacking energy: -65.639
Base-Backbone interact. energy: -0.876
local terms energy: -96.177173
where:
bonds (distance) C4'-P energy: -17.115
bonds (distance) P-C4' energy: -20.971
flat angles C4'-P-C4' energy: -20.302
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -18.392
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -294.833284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.833284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.293335 (E_RNA)
where:
Base-Base interactions energy: -203.948
where: short stacking energy: -89.506
Base-Backbone interact. energy: -0.019
local terms energy: -91.326212
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -17.649
flat angles C4'-P-C4' energy: -16.643
flat angles P-C4'-P energy: -14.459
tors. eta vs tors. theta energy: -27.123
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -349.434910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.434910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.484608 (E_RNA)
where:
Base-Base interactions energy: -231.804
where: short stacking energy: -103.747
Base-Backbone interact. energy: -1.950
local terms energy: -115.730712
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -24.769
flat angles C4'-P-C4' energy: -21.768
flat angles P-C4'-P energy: -12.147
tors. eta vs tors. theta energy: -31.278
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -352.094071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.094071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.747678 (E_RNA)
where:
Base-Base interactions energy: -246.467
where: short stacking energy: -104.149
Base-Backbone interact. energy: -0.561
local terms energy: -105.719217
where:
bonds (distance) C4'-P energy: -18.229
bonds (distance) P-C4' energy: -22.552
flat angles C4'-P-C4' energy: -19.595
flat angles P-C4'-P energy: -14.126
tors. eta vs tors. theta energy: -31.217
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -340.291742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.291742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.535775 (E_RNA)
where:
Base-Base interactions energy: -233.805
where: short stacking energy: -110.575
Base-Backbone interact. energy: -0.931
local terms energy: -105.799571
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -18.605
flat angles C4'-P-C4' energy: -19.689
flat angles P-C4'-P energy: -13.987
tors. eta vs tors. theta energy: -34.213
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -334.451431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.451431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.664797 (E_RNA)
where:
Base-Base interactions energy: -230.140
where: short stacking energy: -103.320
Base-Backbone interact. energy: -2.235
local terms energy: -102.289939
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -21.802
flat angles C4'-P-C4' energy: -17.181
flat angles P-C4'-P energy: -13.381
tors. eta vs tors. theta energy: -25.175
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -302.628208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.628208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.218144 (E_RNA)
where:
Base-Base interactions energy: -204.236
where: short stacking energy: -95.591
Base-Backbone interact. energy: -1.087
local terms energy: -97.895467
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -21.371
flat angles C4'-P-C4' energy: -20.874
flat angles P-C4'-P energy: -14.442
tors. eta vs tors. theta energy: -23.733
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -318.173339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.173339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.289772 (E_RNA)
where:
Base-Base interactions energy: -217.467
where: short stacking energy: -91.936
Base-Backbone interact. energy: -0.308
local terms energy: -100.515078
where:
bonds (distance) C4'-P energy: -19.666
bonds (distance) P-C4' energy: -19.654
flat angles C4'-P-C4' energy: -20.295
flat angles P-C4'-P energy: -13.926
tors. eta vs tors. theta energy: -26.974
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -312.087638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.087638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.500493 (E_RNA)
where:
Base-Base interactions energy: -209.590
where: short stacking energy: -84.977
Base-Backbone interact. energy: -0.583
local terms energy: -102.326545
where:
bonds (distance) C4'-P energy: -19.015
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -22.303
flat angles P-C4'-P energy: -16.644
tors. eta vs tors. theta energy: -24.630
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -274.586994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.586994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.620967 (E_RNA)
where:
Base-Base interactions energy: -188.116
where: short stacking energy: -78.470
Base-Backbone interact. energy: -0.179
local terms energy: -87.325966
where:
bonds (distance) C4'-P energy: -16.952
bonds (distance) P-C4' energy: -22.125
flat angles C4'-P-C4' energy: -18.993
flat angles P-C4'-P energy: -13.093
tors. eta vs tors. theta energy: -16.162
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -262.793621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.793621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.742640 (E_RNA)
where:
Base-Base interactions energy: -178.430
where: short stacking energy: -68.857
Base-Backbone interact. energy: 0.304
local terms energy: -87.616532
where:
bonds (distance) C4'-P energy: -20.150
bonds (distance) P-C4' energy: -15.852
flat angles C4'-P-C4' energy: -21.394
flat angles P-C4'-P energy: -7.814
tors. eta vs tors. theta energy: -22.406
Dist. restrs. and SS energy: 2.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -284.424232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.424232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.955624 (E_RNA)
where:
Base-Base interactions energy: -203.847
where: short stacking energy: -75.224
Base-Backbone interact. energy: -0.367
local terms energy: -80.742069
where:
bonds (distance) C4'-P energy: -13.637
bonds (distance) P-C4' energy: -11.685
flat angles C4'-P-C4' energy: -18.877
flat angles P-C4'-P energy: -13.533
tors. eta vs tors. theta energy: -23.010
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -357.374955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.374955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.463046 (E_RNA)
where:
Base-Base interactions energy: -245.559
where: short stacking energy: -106.665
Base-Backbone interact. energy: -0.796
local terms energy: -111.107972
where:
bonds (distance) C4'-P energy: -15.996
bonds (distance) P-C4' energy: -23.669
flat angles C4'-P-C4' energy: -21.653
flat angles P-C4'-P energy: -18.915
tors. eta vs tors. theta energy: -30.875
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -347.841807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.841807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.929576 (E_RNA)
where:
Base-Base interactions energy: -237.144
where: short stacking energy: -106.596
Base-Backbone interact. energy: -1.172
local terms energy: -109.613675
where:
bonds (distance) C4'-P energy: -19.369
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -20.893
flat angles P-C4'-P energy: -16.133
tors. eta vs tors. theta energy: -31.794
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -339.755494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.755494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.852641 (E_RNA)
where:
Base-Base interactions energy: -226.377
where: short stacking energy: -104.499
Base-Backbone interact. energy: -1.071
local terms energy: -112.404511
where:
bonds (distance) C4'-P energy: -22.605
bonds (distance) P-C4' energy: -25.078
flat angles C4'-P-C4' energy: -21.303
flat angles P-C4'-P energy: -9.782
tors. eta vs tors. theta energy: -33.636
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -330.735377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.735377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.859491 (E_RNA)
where:
Base-Base interactions energy: -225.889
where: short stacking energy: -94.105
Base-Backbone interact. energy: -2.158
local terms energy: -102.813050
where:
bonds (distance) C4'-P energy: -24.237
bonds (distance) P-C4' energy: -14.810
flat angles C4'-P-C4' energy: -22.843
flat angles P-C4'-P energy: -11.511
tors. eta vs tors. theta energy: -29.411
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -311.447234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.447234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.682966 (E_RNA)
where:
Base-Base interactions energy: -216.457
where: short stacking energy: -90.738
Base-Backbone interact. energy: -0.949
local terms energy: -94.276726
where:
bonds (distance) C4'-P energy: -16.557
bonds (distance) P-C4' energy: -20.605
flat angles C4'-P-C4' energy: -17.061
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -27.461
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -307.888671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.888671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.179854 (E_RNA)
where:
Base-Base interactions energy: -209.444
where: short stacking energy: -89.534
Base-Backbone interact. energy: -0.349
local terms energy: -98.386269
where:
bonds (distance) C4'-P energy: -19.115
bonds (distance) P-C4' energy: -17.026
flat angles C4'-P-C4' energy: -18.744
flat angles P-C4'-P energy: -17.395
tors. eta vs tors. theta energy: -26.106
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -292.693361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.693361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.379167 (E_RNA)
where:
Base-Base interactions energy: -201.430
where: short stacking energy: -84.684
Base-Backbone interact. energy: -1.395
local terms energy: -90.554445
where:
bonds (distance) C4'-P energy: -16.695
bonds (distance) P-C4' energy: -18.144
flat angles C4'-P-C4' energy: -17.191
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -21.084
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -309.765302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.765302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.959869 (E_RNA)
where:
Base-Base interactions energy: -204.101
where: short stacking energy: -91.971
Base-Backbone interact. energy: -1.220
local terms energy: -104.638845
where:
bonds (distance) C4'-P energy: -22.486
bonds (distance) P-C4' energy: -16.773
flat angles C4'-P-C4' energy: -22.888
flat angles P-C4'-P energy: -13.986
tors. eta vs tors. theta energy: -28.506
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -291.665988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.665988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.752586 (E_RNA)
where:
Base-Base interactions energy: -208.913
where: short stacking energy: -90.682
Base-Backbone interact. energy: 0.727
local terms energy: -83.566418
where:
bonds (distance) C4'-P energy: -15.622
bonds (distance) P-C4' energy: -15.268
flat angles C4'-P-C4' energy: -14.819
flat angles P-C4'-P energy: -12.208
tors. eta vs tors. theta energy: -25.649
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -265.996313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.996313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.220012 (E_RNA)
where:
Base-Base interactions energy: -193.216
where: short stacking energy: -72.147
Base-Backbone interact. energy: -1.016
local terms energy: -71.987798
where:
bonds (distance) C4'-P energy: -12.654
bonds (distance) P-C4' energy: -6.270
flat angles C4'-P-C4' energy: -24.164
flat angles P-C4'-P energy: -14.041
tors. eta vs tors. theta energy: -14.860
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -359.401268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.401268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.759805 (E_RNA)
where:
Base-Base interactions energy: -246.273
where: short stacking energy: -107.180
Base-Backbone interact. energy: -0.075
local terms energy: -113.411970
where:
bonds (distance) C4'-P energy: -20.767
bonds (distance) P-C4' energy: -19.541
flat angles C4'-P-C4' energy: -23.987
flat angles P-C4'-P energy: -19.082
tors. eta vs tors. theta energy: -30.035
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -335.915905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.915905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.267139 (E_RNA)
where:
Base-Base interactions energy: -215.864
where: short stacking energy: -94.461
Base-Backbone interact. energy: -0.308
local terms energy: -120.094751
where:
bonds (distance) C4'-P energy: -20.884
bonds (distance) P-C4' energy: -23.004
flat angles C4'-P-C4' energy: -24.884
flat angles P-C4'-P energy: -18.582
tors. eta vs tors. theta energy: -32.741
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -336.062252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.062252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.293646 (E_RNA)
where:
Base-Base interactions energy: -222.595
where: short stacking energy: -102.132
Base-Backbone interact. energy: -1.467
local terms energy: -112.231990
where:
bonds (distance) C4'-P energy: -18.392
bonds (distance) P-C4' energy: -25.470
flat angles C4'-P-C4' energy: -23.178
flat angles P-C4'-P energy: -13.459
tors. eta vs tors. theta energy: -31.733
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -321.272730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.272730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.319168 (E_RNA)
where:
Base-Base interactions energy: -214.545
where: short stacking energy: -88.602
Base-Backbone interact. energy: -0.572
local terms energy: -106.202027
where:
bonds (distance) C4'-P energy: -20.234
bonds (distance) P-C4' energy: -21.644
flat angles C4'-P-C4' energy: -22.737
flat angles P-C4'-P energy: -16.547
tors. eta vs tors. theta energy: -25.040
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -318.794643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.794643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.807654 (E_RNA)
where:
Base-Base interactions energy: -220.228
where: short stacking energy: -95.700
Base-Backbone interact. energy: 4.462
local terms energy: -103.042184
where:
bonds (distance) C4'-P energy: -24.092
bonds (distance) P-C4' energy: -20.912
flat angles C4'-P-C4' energy: -19.128
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -26.849
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -314.235160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.235160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.397987 (E_RNA)
where:
Base-Base interactions energy: -213.932
where: short stacking energy: -93.882
Base-Backbone interact. energy: -0.943
local terms energy: -99.523583
where:
bonds (distance) C4'-P energy: -19.796
bonds (distance) P-C4' energy: -15.636
flat angles C4'-P-C4' energy: -18.964
flat angles P-C4'-P energy: -17.086
tors. eta vs tors. theta energy: -28.041
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -305.286805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.286805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.338729 (E_RNA)
where:
Base-Base interactions energy: -196.921
where: short stacking energy: -86.479
Base-Backbone interact. energy: -0.027
local terms energy: -108.390946
where:
bonds (distance) C4'-P energy: -19.558
bonds (distance) P-C4' energy: -21.217
flat angles C4'-P-C4' energy: -25.728
flat angles P-C4'-P energy: -15.296
tors. eta vs tors. theta energy: -26.592
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -292.893927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.893927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.011408 (E_RNA)
where:
Base-Base interactions energy: -204.768
where: short stacking energy: -91.906
Base-Backbone interact. energy: -0.005
local terms energy: -88.238482
where:
bonds (distance) C4'-P energy: -14.320
bonds (distance) P-C4' energy: -20.404
flat angles C4'-P-C4' energy: -18.563
flat angles P-C4'-P energy: -11.127
tors. eta vs tors. theta energy: -23.824
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -301.184770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.184770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.222800 (E_RNA)
where:
Base-Base interactions energy: -211.510
where: short stacking energy: -88.838
Base-Backbone interact. energy: -0.167
local terms energy: -89.546402
where:
bonds (distance) C4'-P energy: -19.698
bonds (distance) P-C4' energy: -16.385
flat angles C4'-P-C4' energy: -18.880
flat angles P-C4'-P energy: -13.266
tors. eta vs tors. theta energy: -21.318
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -262.736569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.736569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.917228 (E_RNA)
where:
Base-Base interactions energy: -178.406
where: short stacking energy: -70.076
Base-Backbone interact. energy: -0.401
local terms energy: -84.110338
where:
bonds (distance) C4'-P energy: -20.213
bonds (distance) P-C4' energy: -19.463
flat angles C4'-P-C4' energy: -17.127
flat angles P-C4'-P energy: -8.432
tors. eta vs tors. theta energy: -18.876
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -354.183487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.183487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.185430 (E_RNA)
where:
Base-Base interactions energy: -244.269
where: short stacking energy: -104.823
Base-Backbone interact. energy: -2.249
local terms energy: -107.667521
where:
bonds (distance) C4'-P energy: -20.486
bonds (distance) P-C4' energy: -22.874
flat angles C4'-P-C4' energy: -23.051
flat angles P-C4'-P energy: -13.336
tors. eta vs tors. theta energy: -27.921
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -334.219001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.219001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.259688 (E_RNA)
where:
Base-Base interactions energy: -221.862
where: short stacking energy: -94.927
Base-Backbone interact. energy: -0.007
local terms energy: -112.390651
where:
bonds (distance) C4'-P energy: -20.759
bonds (distance) P-C4' energy: -25.963
flat angles C4'-P-C4' energy: -23.388
flat angles P-C4'-P energy: -15.558
tors. eta vs tors. theta energy: -26.722
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -322.451623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.451623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.566829 (E_RNA)
where:
Base-Base interactions energy: -222.197
where: short stacking energy: -87.738
Base-Backbone interact. energy: -1.957
local terms energy: -98.413243
where:
bonds (distance) C4'-P energy: -18.989
bonds (distance) P-C4' energy: -19.740
flat angles C4'-P-C4' energy: -21.325
flat angles P-C4'-P energy: -15.709
tors. eta vs tors. theta energy: -22.650
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -344.168312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.168312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.301712 (E_RNA)
where:
Base-Base interactions energy: -228.083
where: short stacking energy: -107.897
Base-Backbone interact. energy: -0.002
local terms energy: -116.216552
where:
bonds (distance) C4'-P energy: -22.288
bonds (distance) P-C4' energy: -20.282
flat angles C4'-P-C4' energy: -24.221
flat angles P-C4'-P energy: -15.786
tors. eta vs tors. theta energy: -33.640
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -336.120817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.120817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.321850 (E_RNA)
where:
Base-Base interactions energy: -226.339
where: short stacking energy: -94.460
Base-Backbone interact. energy: -0.668
local terms energy: -109.315183
where:
bonds (distance) C4'-P energy: -20.342
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -25.464
flat angles P-C4'-P energy: -13.846
tors. eta vs tors. theta energy: -26.111
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -330.657534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.657534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.855667 (E_RNA)
where:
Base-Base interactions energy: -228.147
where: short stacking energy: -96.360
Base-Backbone interact. energy: -0.092
local terms energy: -102.616466
where:
bonds (distance) C4'-P energy: -26.232
bonds (distance) P-C4' energy: -16.366
flat angles C4'-P-C4' energy: -22.141
flat angles P-C4'-P energy: -10.324
tors. eta vs tors. theta energy: -27.554
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -312.107105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.107105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.756576 (E_RNA)
where:
Base-Base interactions energy: -205.433
where: short stacking energy: -92.848
Base-Backbone interact. energy: -0.035
local terms energy: -107.288924
where:
bonds (distance) C4'-P energy: -18.188
bonds (distance) P-C4' energy: -21.880
flat angles C4'-P-C4' energy: -23.762
flat angles P-C4'-P energy: -16.077
tors. eta vs tors. theta energy: -27.382
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -301.644116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.644116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.019764 (E_RNA)
where:
Base-Base interactions energy: -206.423
where: short stacking energy: -91.427
Base-Backbone interact. energy: -0.558
local terms energy: -95.038804
where:
bonds (distance) C4'-P energy: -14.357
bonds (distance) P-C4' energy: -17.142
flat angles C4'-P-C4' energy: -23.436
flat angles P-C4'-P energy: -12.904
tors. eta vs tors. theta energy: -27.201
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -305.282988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.282988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.345395 (E_RNA)
where:
Base-Base interactions energy: -196.947
where: short stacking energy: -82.043
Base-Backbone interact. energy: -0.509
local terms energy: -107.890055
where:
bonds (distance) C4'-P energy: -20.013
bonds (distance) P-C4' energy: -21.616
flat angles C4'-P-C4' energy: -23.015
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -26.874
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -261.833242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.833242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.884970 (E_RNA)
where:
Base-Base interactions energy: -170.900
where: short stacking energy: -72.857
Base-Backbone interact. energy: -0.446
local terms energy: -90.539535
where:
bonds (distance) C4'-P energy: -20.386
bonds (distance) P-C4' energy: -14.900
flat angles C4'-P-C4' energy: -19.564
flat angles P-C4'-P energy: -17.114
tors. eta vs tors. theta energy: -18.575
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -350.189532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.232724 (E_RNA)
where:
Base-Base interactions energy: -232.372
where: short stacking energy: -103.516
Base-Backbone interact. energy: -0.182
local terms energy: -117.678318
where:
bonds (distance) C4'-P energy: -22.709
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -23.283
flat angles P-C4'-P energy: -16.996
tors. eta vs tors. theta energy: -30.662
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -326.748689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.748689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.748689 (E_RNA)
where:
Base-Base interactions energy: -218.521
where: short stacking energy: -89.915
Base-Backbone interact. energy: -1.432
local terms energy: -106.796105
where:
bonds (distance) C4'-P energy: -22.341
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -21.076
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -26.047
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -328.523303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.523303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.744047 (E_RNA)
where:
Base-Base interactions energy: -213.253
where: short stacking energy: -97.517
Base-Backbone interact. energy: -0.082
local terms energy: -115.408361
where:
bonds (distance) C4'-P energy: -21.526
bonds (distance) P-C4' energy: -25.914
flat angles C4'-P-C4' energy: -24.701
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -27.594
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -322.673853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.673853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.191520 (E_RNA)
where:
Base-Base interactions energy: -217.087
where: short stacking energy: -94.724
Base-Backbone interact. energy: -0.006
local terms energy: -106.098686
where:
bonds (distance) C4'-P energy: -21.636
bonds (distance) P-C4' energy: -21.146
flat angles C4'-P-C4' energy: -22.729
flat angles P-C4'-P energy: -9.002
tors. eta vs tors. theta energy: -31.586
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -328.057021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.057021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.392743 (E_RNA)
where:
Base-Base interactions energy: -223.630
where: short stacking energy: -100.505
Base-Backbone interact. energy: -0.004
local terms energy: -104.758083
where:
bonds (distance) C4'-P energy: -17.827
bonds (distance) P-C4' energy: -20.649
flat angles C4'-P-C4' energy: -23.119
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: -27.408
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -316.420391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.420391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.565336 (E_RNA)
where:
Base-Base interactions energy: -213.140
where: short stacking energy: -97.022
Base-Backbone interact. energy: -0.025
local terms energy: -103.399383
where:
bonds (distance) C4'-P energy: -20.709
bonds (distance) P-C4' energy: -22.350
flat angles C4'-P-C4' energy: -15.738
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -27.014
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -311.272153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.272153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.303213 (E_RNA)
where:
Base-Base interactions energy: -209.305
where: short stacking energy: -89.088
Base-Backbone interact. energy: -0.095
local terms energy: -101.903878
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -21.814
flat angles C4'-P-C4' energy: -22.302
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -27.416
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -304.932899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.932899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.399536 (E_RNA)
where:
Base-Base interactions energy: -205.317
where: short stacking energy: -88.217
Base-Backbone interact. energy: -0.024
local terms energy: -100.058537
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -19.078
flat angles C4'-P-C4' energy: -20.632
flat angles P-C4'-P energy: -14.170
tors. eta vs tors. theta energy: -30.154
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -295.538686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.538686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.089402 (E_RNA)
where:
Base-Base interactions energy: -197.630
where: short stacking energy: -89.032
Base-Backbone interact. energy: -0.355
local terms energy: -98.104335
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -21.823
flat angles C4'-P-C4' energy: -20.797
flat angles P-C4'-P energy: -12.613
tors. eta vs tors. theta energy: -26.678
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -255.901718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.901718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.878874 (E_RNA)
where:
Base-Base interactions energy: -171.645
where: short stacking energy: -71.226
Base-Backbone interact. energy: -0.243
local terms energy: -85.990398
where:
bonds (distance) C4'-P energy: -17.397
bonds (distance) P-C4' energy: -21.437
flat angles C4'-P-C4' energy: -19.559
flat angles P-C4'-P energy: -10.908
tors. eta vs tors. theta energy: -16.690
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -344.320428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.320428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.553776 (E_RNA)
where:
Base-Base interactions energy: -241.054
where: short stacking energy: -109.350
Base-Backbone interact. energy: -0.349
local terms energy: -103.150704
where:
bonds (distance) C4'-P energy: -21.513
bonds (distance) P-C4' energy: -18.972
flat angles C4'-P-C4' energy: -20.836
flat angles P-C4'-P energy: -10.706
tors. eta vs tors. theta energy: -31.123
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -331.321894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.321894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.441163 (E_RNA)
where:
Base-Base interactions energy: -225.152
where: short stacking energy: -90.732
Base-Backbone interact. energy: -1.424
local terms energy: -104.865796
where:
bonds (distance) C4'-P energy: -19.814
bonds (distance) P-C4' energy: -23.571
flat angles C4'-P-C4' energy: -23.669
flat angles P-C4'-P energy: -17.394
tors. eta vs tors. theta energy: -20.418
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -331.177804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.177804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.180568 (E_RNA)
where:
Base-Base interactions energy: -230.533
where: short stacking energy: -92.872
Base-Backbone interact. energy: -0.565
local terms energy: -100.082311
where:
bonds (distance) C4'-P energy: -16.395
bonds (distance) P-C4' energy: -24.342
flat angles C4'-P-C4' energy: -21.364
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -26.479
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -331.778794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.778794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.062450 (E_RNA)
where:
Base-Base interactions energy: -229.223
where: short stacking energy: -104.567
Base-Backbone interact. energy: -0.706
local terms energy: -102.133679
where:
bonds (distance) C4'-P energy: -21.390
bonds (distance) P-C4' energy: -16.530
flat angles C4'-P-C4' energy: -17.938
flat angles P-C4'-P energy: -15.952
tors. eta vs tors. theta energy: -30.324
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -317.458065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.458065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.737420 (E_RNA)
where:
Base-Base interactions energy: -215.891
where: short stacking energy: -94.652
Base-Backbone interact. energy: -0.983
local terms energy: -100.862729
where:
bonds (distance) C4'-P energy: -19.331
bonds (distance) P-C4' energy: -20.319
flat angles C4'-P-C4' energy: -20.695
flat angles P-C4'-P energy: -13.412
tors. eta vs tors. theta energy: -27.105
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -302.561146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.561146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.659336 (E_RNA)
where:
Base-Base interactions energy: -203.789
where: short stacking energy: -81.479
Base-Backbone interact. energy: -1.175
local terms energy: -97.695416
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -20.168
flat angles C4'-P-C4' energy: -19.585
flat angles P-C4'-P energy: -12.010
tors. eta vs tors. theta energy: -26.717
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -292.764700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.764700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.990490 (E_RNA)
where:
Base-Base interactions energy: -194.988
where: short stacking energy: -78.804
Base-Backbone interact. energy: -1.654
local terms energy: -96.348163
where:
bonds (distance) C4'-P energy: -16.741
bonds (distance) P-C4' energy: -16.939
flat angles C4'-P-C4' energy: -23.449
flat angles P-C4'-P energy: -20.454
tors. eta vs tors. theta energy: -18.765
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -288.526805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.526805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.305871 (E_RNA)
where:
Base-Base interactions energy: -204.200
where: short stacking energy: -90.728
Base-Backbone interact. energy: -0.680
local terms energy: -84.426379
where:
bonds (distance) C4'-P energy: -12.021
bonds (distance) P-C4' energy: -15.828
flat angles C4'-P-C4' energy: -21.377
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -22.975
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -294.805516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.805516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.351170 (E_RNA)
where:
Base-Base interactions energy: -194.829
where: short stacking energy: -86.698
Base-Backbone interact. energy: 1.276
local terms energy: -101.798594
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -21.866
flat angles C4'-P-C4' energy: -21.075
flat angles P-C4'-P energy: -12.803
tors. eta vs tors. theta energy: -23.325
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -262.383310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.383310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.209692 (E_RNA)
where:
Base-Base interactions energy: -177.168
where: short stacking energy: -74.694
Base-Backbone interact. energy: -0.591
local terms energy: -85.450210
where:
bonds (distance) C4'-P energy: -16.754
bonds (distance) P-C4' energy: -11.936
flat angles C4'-P-C4' energy: -22.885
flat angles P-C4'-P energy: -12.913
tors. eta vs tors. theta energy: -20.961
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -344.495946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.495946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.636563 (E_RNA)
where:
Base-Base interactions energy: -228.914
where: short stacking energy: -100.038
Base-Backbone interact. energy: -2.081
local terms energy: -113.641245
where:
bonds (distance) C4'-P energy: -19.237
bonds (distance) P-C4' energy: -24.829
flat angles C4'-P-C4' energy: -20.902
flat angles P-C4'-P energy: -17.148
tors. eta vs tors. theta energy: -31.526
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -341.953480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.953480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.081589 (E_RNA)
where:
Base-Base interactions energy: -240.787
where: short stacking energy: -114.634
Base-Backbone interact. energy: -0.218
local terms energy: -101.076478
where:
bonds (distance) C4'-P energy: -18.702
bonds (distance) P-C4' energy: -17.025
flat angles C4'-P-C4' energy: -20.866
flat angles P-C4'-P energy: -12.008
tors. eta vs tors. theta energy: -32.474
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -329.651809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.651809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.664490 (E_RNA)
where:
Base-Base interactions energy: -227.106
where: short stacking energy: -105.861
Base-Backbone interact. energy: -0.194
local terms energy: -102.364681
where:
bonds (distance) C4'-P energy: -20.375
bonds (distance) P-C4' energy: -21.597
flat angles C4'-P-C4' energy: -18.312
flat angles P-C4'-P energy: -13.529
tors. eta vs tors. theta energy: -28.552
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -325.329831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.329831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.392599 (E_RNA)
where:
Base-Base interactions energy: -231.339
where: short stacking energy: -90.112
Base-Backbone interact. energy: 0.013
local terms energy: -94.066274
where:
bonds (distance) C4'-P energy: -22.456
bonds (distance) P-C4' energy: -16.995
flat angles C4'-P-C4' energy: -16.842
flat angles P-C4'-P energy: -15.063
tors. eta vs tors. theta energy: -22.710
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -328.594197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.594197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.756612 (E_RNA)
where:
Base-Base interactions energy: -220.647
where: short stacking energy: -99.248
Base-Backbone interact. energy: -0.288
local terms energy: -107.821965
where:
bonds (distance) C4'-P energy: -19.718
bonds (distance) P-C4' energy: -23.154
flat angles C4'-P-C4' energy: -21.358
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -29.901
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -303.644467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.644467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.685872 (E_RNA)
where:
Base-Base interactions energy: -206.122
where: short stacking energy: -74.283
Base-Backbone interact. energy: -0.902
local terms energy: -96.661770
where:
bonds (distance) C4'-P energy: -19.421
bonds (distance) P-C4' energy: -22.624
flat angles C4'-P-C4' energy: -21.357
flat angles P-C4'-P energy: -12.560
tors. eta vs tors. theta energy: -20.700
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -300.458920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.458920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.734608 (E_RNA)
where:
Base-Base interactions energy: -201.851
where: short stacking energy: -68.628
Base-Backbone interact. energy: -1.237
local terms energy: -97.646709
where:
bonds (distance) C4'-P energy: -13.420
bonds (distance) P-C4' energy: -23.713
flat angles C4'-P-C4' energy: -21.852
flat angles P-C4'-P energy: -15.369
tors. eta vs tors. theta energy: -23.292
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -292.207405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.207405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.529007 (E_RNA)
where:
Base-Base interactions energy: -206.485
where: short stacking energy: -83.207
Base-Backbone interact. energy: -0.302
local terms energy: -85.741468
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -16.900
flat angles C4'-P-C4' energy: -17.192
flat angles P-C4'-P energy: -12.482
tors. eta vs tors. theta energy: -22.499
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -291.859433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.859433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.944404 (E_RNA)
where:
Base-Base interactions energy: -202.455
where: short stacking energy: -80.279
Base-Backbone interact. energy: -0.483
local terms energy: -89.006412
where:
bonds (distance) C4'-P energy: -22.043
bonds (distance) P-C4' energy: -17.859
flat angles C4'-P-C4' energy: -17.549
flat angles P-C4'-P energy: -12.424
tors. eta vs tors. theta energy: -19.131
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -280.651451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.651451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.746469 (E_RNA)
where:
Base-Base interactions energy: -188.680
where: short stacking energy: -78.524
Base-Backbone interact. energy: 0.204
local terms energy: -92.270580
where:
bonds (distance) C4'-P energy: -23.421
bonds (distance) P-C4' energy: -15.971
flat angles C4'-P-C4' energy: -21.506
flat angles P-C4'-P energy: -10.665
tors. eta vs tors. theta energy: -20.707
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -359.154605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.154605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.187801 (E_RNA)
where:
Base-Base interactions energy: -232.878
where: short stacking energy: -115.258
Base-Backbone interact. energy: -0.666
local terms energy: -125.642855
where:
bonds (distance) C4'-P energy: -22.134
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -24.381
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -35.868
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -340.229785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.229785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.497456 (E_RNA)
where:
Base-Base interactions energy: -225.049
where: short stacking energy: -103.355
Base-Backbone interact. energy: -0.321
local terms energy: -115.127906
where:
bonds (distance) C4'-P energy: -19.415
bonds (distance) P-C4' energy: -23.542
flat angles C4'-P-C4' energy: -27.075
flat angles P-C4'-P energy: -14.031
tors. eta vs tors. theta energy: -31.065
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -336.343986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.343986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.542616 (E_RNA)
where:
Base-Base interactions energy: -234.261
where: short stacking energy: -110.945
Base-Backbone interact. energy: -0.204
local terms energy: -102.077663
where:
bonds (distance) C4'-P energy: -18.868
bonds (distance) P-C4' energy: -17.869
flat angles C4'-P-C4' energy: -17.891
flat angles P-C4'-P energy: -17.632
tors. eta vs tors. theta energy: -29.817
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -333.347989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.347989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.387595 (E_RNA)
where:
Base-Base interactions energy: -228.634
where: short stacking energy: -93.543
Base-Backbone interact. energy: -0.113
local terms energy: -104.640654
where:
bonds (distance) C4'-P energy: -21.009
bonds (distance) P-C4' energy: -19.118
flat angles C4'-P-C4' energy: -20.305
flat angles P-C4'-P energy: -19.455
tors. eta vs tors. theta energy: -24.754
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -311.453738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.453738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.687311 (E_RNA)
where:
Base-Base interactions energy: -205.805
where: short stacking energy: -86.784
Base-Backbone interact. energy: -1.261
local terms energy: -104.621613
where:
bonds (distance) C4'-P energy: -18.950
bonds (distance) P-C4' energy: -20.016
flat angles C4'-P-C4' energy: -22.411
flat angles P-C4'-P energy: -17.335
tors. eta vs tors. theta energy: -25.910
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -310.504730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.504730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.673898 (E_RNA)
where:
Base-Base interactions energy: -209.112
where: short stacking energy: -85.308
Base-Backbone interact. energy: -0.028
local terms energy: -101.533705
where:
bonds (distance) C4'-P energy: -22.474
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: -23.340
flat angles P-C4'-P energy: -15.809
tors. eta vs tors. theta energy: -19.302
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -322.495693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.495693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.658976 (E_RNA)
where:
Base-Base interactions energy: -213.342
where: short stacking energy: -99.534
Base-Backbone interact. energy: 0.400
local terms energy: -109.717294
where:
bonds (distance) C4'-P energy: -12.334
bonds (distance) P-C4' energy: -24.395
flat angles C4'-P-C4' energy: -22.564
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -29.706
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -304.019796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.019796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.262708 (E_RNA)
where:
Base-Base interactions energy: -208.432
where: short stacking energy: -93.839
Base-Backbone interact. energy: 0.333
local terms energy: -96.163387
where:
bonds (distance) C4'-P energy: -16.900
bonds (distance) P-C4' energy: -20.747
flat angles C4'-P-C4' energy: -18.394
flat angles P-C4'-P energy: -8.145
tors. eta vs tors. theta energy: -31.978
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -298.570829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.570829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.736547 (E_RNA)
where:
Base-Base interactions energy: -210.941
where: short stacking energy: -94.525
Base-Backbone interact. energy: -0.297
local terms energy: -87.497781
where:
bonds (distance) C4'-P energy: -19.684
bonds (distance) P-C4' energy: -14.373
flat angles C4'-P-C4' energy: -17.345
flat angles P-C4'-P energy: -11.667
tors. eta vs tors. theta energy: -24.430
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -294.584325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.584325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.057847 (E_RNA)
where:
Base-Base interactions energy: -200.744
where: short stacking energy: -87.644
Base-Backbone interact. energy: -0.045
local terms energy: -94.268710
where:
bonds (distance) C4'-P energy: -18.806
bonds (distance) P-C4' energy: -11.966
flat angles C4'-P-C4' energy: -19.020
flat angles P-C4'-P energy: -17.124
tors. eta vs tors. theta energy: -27.353
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -352.846881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.846881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.889748 (E_RNA)
where:
Base-Base interactions energy: -241.930
where: short stacking energy: -110.478
Base-Backbone interact. energy: -1.183
local terms energy: -109.776081
where:
bonds (distance) C4'-P energy: -22.142
bonds (distance) P-C4' energy: -20.055
flat angles C4'-P-C4' energy: -19.469
flat angles P-C4'-P energy: -14.412
tors. eta vs tors. theta energy: -33.699
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -355.134927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.134927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.625042 (E_RNA)
where:
Base-Base interactions energy: -243.168
where: short stacking energy: -106.090
Base-Backbone interact. energy: -0.310
local terms energy: -112.146702
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -24.399
flat angles C4'-P-C4' energy: -20.958
flat angles P-C4'-P energy: -11.043
tors. eta vs tors. theta energy: -32.980
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -340.888202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.888202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.041883 (E_RNA)
where:
Base-Base interactions energy: -224.701
where: short stacking energy: -106.975
Base-Backbone interact. energy: -0.321
local terms energy: -116.020756
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -23.898
flat angles C4'-P-C4' energy: -23.469
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -33.871
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -332.988686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.988686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.049336 (E_RNA)
where:
Base-Base interactions energy: -227.080
where: short stacking energy: -101.751
Base-Backbone interact. energy: -0.190
local terms energy: -105.779026
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -21.278
flat angles P-C4'-P energy: -14.537
tors. eta vs tors. theta energy: -27.329
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -320.222397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.222397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.515168 (E_RNA)
where:
Base-Base interactions energy: -214.383
where: short stacking energy: -95.106
Base-Backbone interact. energy: -0.098
local terms energy: -106.033761
where:
bonds (distance) C4'-P energy: -19.596
bonds (distance) P-C4' energy: -18.702
flat angles C4'-P-C4' energy: -22.546
flat angles P-C4'-P energy: -18.835
tors. eta vs tors. theta energy: -26.355
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -319.553708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.553708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.632323 (E_RNA)
where:
Base-Base interactions energy: -229.212
where: short stacking energy: -98.302
Base-Backbone interact. energy: -0.076
local terms energy: -90.344070
where:
bonds (distance) C4'-P energy: -12.992
bonds (distance) P-C4' energy: -12.614
flat angles C4'-P-C4' energy: -22.459
flat angles P-C4'-P energy: -14.625
tors. eta vs tors. theta energy: -27.653
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -314.483320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.483320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.658178 (E_RNA)
where:
Base-Base interactions energy: -213.662
where: short stacking energy: -95.825
Base-Backbone interact. energy: -0.023
local terms energy: -100.973203
where:
bonds (distance) C4'-P energy: -18.632
bonds (distance) P-C4' energy: -19.065
flat angles C4'-P-C4' energy: -18.426
flat angles P-C4'-P energy: -15.176
tors. eta vs tors. theta energy: -29.674
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -300.091254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.091254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.309883 (E_RNA)
where:
Base-Base interactions energy: -204.147
where: short stacking energy: -84.251
Base-Backbone interact. energy: -1.503
local terms energy: -94.659838
where:
bonds (distance) C4'-P energy: -17.252
bonds (distance) P-C4' energy: -17.490
flat angles C4'-P-C4' energy: -21.629
flat angles P-C4'-P energy: -10.454
tors. eta vs tors. theta energy: -27.835
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -300.412941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.412941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.544259 (E_RNA)
where:
Base-Base interactions energy: -199.457
where: short stacking energy: -82.491
Base-Backbone interact. energy: -0.178
local terms energy: -100.909742
where:
bonds (distance) C4'-P energy: -19.649
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -24.533
flat angles P-C4'-P energy: -13.030
tors. eta vs tors. theta energy: -24.965
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -299.959478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.959478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.127724 (E_RNA)
where:
Base-Base interactions energy: -208.494
where: short stacking energy: -82.532
Base-Backbone interact. energy: -0.834
local terms energy: -90.799717
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -14.520
flat angles C4'-P-C4' energy: -20.461
flat angles P-C4'-P energy: -7.549
tors. eta vs tors. theta energy: -29.535
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -349.950660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.950660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.973260 (E_RNA)
where:
Base-Base interactions energy: -236.464
where: short stacking energy: -100.726
Base-Backbone interact. energy: -1.123
local terms energy: -112.385650
where:
bonds (distance) C4'-P energy: -20.991
bonds (distance) P-C4' energy: -22.708
flat angles C4'-P-C4' energy: -24.379
flat angles P-C4'-P energy: -14.520
tors. eta vs tors. theta energy: -29.788
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -342.687000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.687000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.824926 (E_RNA)
where:
Base-Base interactions energy: -224.473
where: short stacking energy: -103.446
Base-Backbone interact. energy: 0.052
local terms energy: -118.404018
where:
bonds (distance) C4'-P energy: -20.825
bonds (distance) P-C4' energy: -22.500
flat angles C4'-P-C4' energy: -25.745
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: -31.074
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -330.527972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.527972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.562677 (E_RNA)
where:
Base-Base interactions energy: -225.915
where: short stacking energy: -98.681
Base-Backbone interact. energy: -1.648
local terms energy: -102.999239
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -22.805
flat angles C4'-P-C4' energy: -18.744
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -24.637
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -335.897391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.897391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.040995 (E_RNA)
where:
Base-Base interactions energy: -230.893
where: short stacking energy: -107.322
Base-Backbone interact. energy: -2.082
local terms energy: -103.066172
where:
bonds (distance) C4'-P energy: -14.690
bonds (distance) P-C4' energy: -19.569
flat angles C4'-P-C4' energy: -20.259
flat angles P-C4'-P energy: -16.474
tors. eta vs tors. theta energy: -32.075
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -328.706573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.706573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.813343 (E_RNA)
where:
Base-Base interactions energy: -225.023
where: short stacking energy: -95.258
Base-Backbone interact. energy: -0.646
local terms energy: -103.143964
where:
bonds (distance) C4'-P energy: -22.697
bonds (distance) P-C4' energy: -19.137
flat angles C4'-P-C4' energy: -20.028
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -28.977
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -321.770918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.770918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.853701 (E_RNA)
where:
Base-Base interactions energy: -214.285
where: short stacking energy: -92.021
Base-Backbone interact. energy: -0.189
local terms energy: -107.380244
where:
bonds (distance) C4'-P energy: -22.138
bonds (distance) P-C4' energy: -19.671
flat angles C4'-P-C4' energy: -20.803
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -32.558
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -306.732819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.732819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.051709 (E_RNA)
where:
Base-Base interactions energy: -203.603
where: short stacking energy: -91.046
Base-Backbone interact. energy: -0.509
local terms energy: -102.940275
where:
bonds (distance) C4'-P energy: -18.517
bonds (distance) P-C4' energy: -19.044
flat angles C4'-P-C4' energy: -23.124
flat angles P-C4'-P energy: -13.524
tors. eta vs tors. theta energy: -28.731
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -287.031830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.031830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.237946 (E_RNA)
where:
Base-Base interactions energy: -200.940
where: short stacking energy: -78.499
Base-Backbone interact. energy: -0.666
local terms energy: -85.631732
where:
bonds (distance) C4'-P energy: -19.754
bonds (distance) P-C4' energy: -11.945
flat angles C4'-P-C4' energy: -21.094
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -20.816
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -282.757930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.757930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.894911 (E_RNA)
where:
Base-Base interactions energy: -188.202
where: short stacking energy: -80.920
Base-Backbone interact. energy: -0.680
local terms energy: -96.012111
where:
bonds (distance) C4'-P energy: -18.864
bonds (distance) P-C4' energy: -19.445
flat angles C4'-P-C4' energy: -15.226
flat angles P-C4'-P energy: -15.422
tors. eta vs tors. theta energy: -27.055
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -267.397192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.397192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.807904 (E_RNA)
where:
Base-Base interactions energy: -184.711
where: short stacking energy: -72.812
Base-Backbone interact. energy: -0.636
local terms energy: -82.461143
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -8.584
flat angles C4'-P-C4' energy: -21.129
flat angles P-C4'-P energy: -10.102
tors. eta vs tors. theta energy: -22.546
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -343.362136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.362136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.373435 (E_RNA)
where:
Base-Base interactions energy: -230.642
where: short stacking energy: -99.411
Base-Backbone interact. energy: -0.647
local terms energy: -112.084830
where:
bonds (distance) C4'-P energy: -21.476
bonds (distance) P-C4' energy: -22.029
flat angles C4'-P-C4' energy: -24.027
flat angles P-C4'-P energy: -15.144
tors. eta vs tors. theta energy: -29.409
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -334.546268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.546268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.951949 (E_RNA)
where:
Base-Base interactions energy: -227.141
where: short stacking energy: -94.789
Base-Backbone interact. energy: -0.172
local terms energy: -107.639127
where:
bonds (distance) C4'-P energy: -24.722
bonds (distance) P-C4' energy: -19.446
flat angles C4'-P-C4' energy: -21.846
flat angles P-C4'-P energy: -16.596
tors. eta vs tors. theta energy: -25.030
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -334.550018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.550018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.682469 (E_RNA)
where:
Base-Base interactions energy: -224.939
where: short stacking energy: -94.381
Base-Backbone interact. energy: -0.669
local terms energy: -109.073836
where:
bonds (distance) C4'-P energy: -20.472
bonds (distance) P-C4' energy: -23.089
flat angles C4'-P-C4' energy: -22.200
flat angles P-C4'-P energy: -14.801
tors. eta vs tors. theta energy: -28.513
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -332.632806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.632806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.938823 (E_RNA)
where:
Base-Base interactions energy: -229.423
where: short stacking energy: -96.562
Base-Backbone interact. energy: -0.378
local terms energy: -103.137771
where:
bonds (distance) C4'-P energy: -21.865
bonds (distance) P-C4' energy: -19.878
flat angles C4'-P-C4' energy: -21.537
flat angles P-C4'-P energy: -16.444
tors. eta vs tors. theta energy: -23.414
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -326.856252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.856252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.482978 (E_RNA)
where:
Base-Base interactions energy: -222.325
where: short stacking energy: -97.665
Base-Backbone interact. energy: -0.644
local terms energy: -104.513336
where:
bonds (distance) C4'-P energy: -19.808
bonds (distance) P-C4' energy: -20.810
flat angles C4'-P-C4' energy: -22.401
flat angles P-C4'-P energy: -15.070
tors. eta vs tors. theta energy: -26.425
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -305.406503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.406503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.442317 (E_RNA)
where:
Base-Base interactions energy: -219.742
where: short stacking energy: -95.551
Base-Backbone interact. energy: -0.147
local terms energy: -85.552968
where:
bonds (distance) C4'-P energy: -14.616
bonds (distance) P-C4' energy: -12.464
flat angles C4'-P-C4' energy: -21.058
flat angles P-C4'-P energy: -13.322
tors. eta vs tors. theta energy: -24.093
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -317.814135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.814135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.845660 (E_RNA)
where:
Base-Base interactions energy: -213.957
where: short stacking energy: -98.928
Base-Backbone interact. energy: -0.260
local terms energy: -103.629328
where:
bonds (distance) C4'-P energy: -20.589
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -22.949
flat angles P-C4'-P energy: -10.568
tors. eta vs tors. theta energy: -31.560
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -306.871438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.871438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.109866 (E_RNA)
where:
Base-Base interactions energy: -213.017
where: short stacking energy: -92.778
Base-Backbone interact. energy: 0.052
local terms energy: -94.144370
where:
bonds (distance) C4'-P energy: -14.127
bonds (distance) P-C4' energy: -17.551
flat angles C4'-P-C4' energy: -18.585
flat angles P-C4'-P energy: -14.868
tors. eta vs tors. theta energy: -29.014
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -282.168702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.168702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.399233 (E_RNA)
where:
Base-Base interactions energy: -189.017
where: short stacking energy: -70.792
Base-Backbone interact. energy: -0.038
local terms energy: -93.344021
where:
bonds (distance) C4'-P energy: -14.105
bonds (distance) P-C4' energy: -20.178
flat angles C4'-P-C4' energy: -23.079
flat angles P-C4'-P energy: -15.791
tors. eta vs tors. theta energy: -20.191
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -274.599644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.599644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.750814 (E_RNA)
where:
Base-Base interactions energy: -182.014
where: short stacking energy: -63.973
Base-Backbone interact. energy: -0.424
local terms energy: -92.312784
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -21.562
flat angles C4'-P-C4' energy: -18.715
flat angles P-C4'-P energy: -16.532
tors. eta vs tors. theta energy: -16.861
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -354.975333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.975333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.239776 (E_RNA)
where:
Base-Base interactions energy: -245.442
where: short stacking energy: -108.487
Base-Backbone interact. energy: -0.731
local terms energy: -109.066568
where:
bonds (distance) C4'-P energy: -19.389
bonds (distance) P-C4' energy: -24.608
flat angles C4'-P-C4' energy: -20.756
flat angles P-C4'-P energy: -14.771
tors. eta vs tors. theta energy: -29.542
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -337.971231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.971231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.037582 (E_RNA)
where:
Base-Base interactions energy: -229.561
where: short stacking energy: -92.592
Base-Backbone interact. energy: 0.530
local terms energy: -109.006071
where:
bonds (distance) C4'-P energy: -23.939
bonds (distance) P-C4' energy: -21.902
flat angles C4'-P-C4' energy: -21.841
flat angles P-C4'-P energy: -16.013
tors. eta vs tors. theta energy: -25.311
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -351.544388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.544388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.595572 (E_RNA)
where:
Base-Base interactions energy: -246.459
where: short stacking energy: -98.519
Base-Backbone interact. energy: -0.474
local terms energy: -104.662863
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -20.560
flat angles C4'-P-C4' energy: -20.246
flat angles P-C4'-P energy: -17.633
tors. eta vs tors. theta energy: -27.366
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -328.649806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.649806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.694728 (E_RNA)
where:
Base-Base interactions energy: -239.206
where: short stacking energy: -99.759
Base-Backbone interact. energy: -0.876
local terms energy: -88.611984
where:
bonds (distance) C4'-P energy: -20.092
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -15.976
flat angles P-C4'-P energy: -6.351
tors. eta vs tors. theta energy: -27.362
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -318.498002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.498002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.912247 (E_RNA)
where:
Base-Base interactions energy: -218.124
where: short stacking energy: -87.422
Base-Backbone interact. energy: -0.040
local terms energy: -100.748247
where:
bonds (distance) C4'-P energy: -25.202
bonds (distance) P-C4' energy: -15.928
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -18.770
tors. eta vs tors. theta energy: -23.510
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -320.558710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.558710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.933678 (E_RNA)
where:
Base-Base interactions energy: -213.179
where: short stacking energy: -99.263
Base-Backbone interact. energy: -0.459
local terms energy: -107.296052
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -24.878
flat angles C4'-P-C4' energy: -22.047
flat angles P-C4'-P energy: -12.820
tors. eta vs tors. theta energy: -29.570
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -321.248422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.248422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.400160 (E_RNA)
where:
Base-Base interactions energy: -211.237
where: short stacking energy: -94.410
Base-Backbone interact. energy: -0.835
local terms energy: -109.328572
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -20.760
flat angles C4'-P-C4' energy: -22.803
flat angles P-C4'-P energy: -14.775
tors. eta vs tors. theta energy: -32.534
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -288.814353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.814353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.015627 (E_RNA)
where:
Base-Base interactions energy: -193.441
where: short stacking energy: -85.656
Base-Backbone interact. energy: -1.438
local terms energy: -94.136498
where:
bonds (distance) C4'-P energy: -23.425
bonds (distance) P-C4' energy: -11.144
flat angles C4'-P-C4' energy: -21.987
flat angles P-C4'-P energy: -14.889
tors. eta vs tors. theta energy: -22.692
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -284.106743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.106743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.489262 (E_RNA)
where:
Base-Base interactions energy: -201.279
where: short stacking energy: -85.489
Base-Backbone interact. energy: -0.105
local terms energy: -83.105427
where:
bonds (distance) C4'-P energy: -13.164
bonds (distance) P-C4' energy: -17.273
flat angles C4'-P-C4' energy: -18.887
flat angles P-C4'-P energy: -15.401
tors. eta vs tors. theta energy: -18.381
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -283.023156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.023156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.200019 (E_RNA)
where:
Base-Base interactions energy: -183.968
where: short stacking energy: -74.304
Base-Backbone interact. energy: -0.342
local terms energy: -98.889089
where:
bonds (distance) C4'-P energy: -17.312
bonds (distance) P-C4' energy: -19.608
flat angles C4'-P-C4' energy: -23.182
flat angles P-C4'-P energy: -15.769
tors. eta vs tors. theta energy: -23.018
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -345.558181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.558181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.599210 (E_RNA)
where:
Base-Base interactions energy: -235.972
where: short stacking energy: -100.166
Base-Backbone interact. energy: -1.586
local terms energy: -108.041588
where:
bonds (distance) C4'-P energy: -18.854
bonds (distance) P-C4' energy: -22.799
flat angles C4'-P-C4' energy: -21.200
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -27.062
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -346.156335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.156335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.205405 (E_RNA)
where:
Base-Base interactions energy: -241.589
where: short stacking energy: -98.164
Base-Backbone interact. energy: -0.582
local terms energy: -104.034773
where:
bonds (distance) C4'-P energy: -15.323
bonds (distance) P-C4' energy: -19.864
flat angles C4'-P-C4' energy: -24.900
flat angles P-C4'-P energy: -16.290
tors. eta vs tors. theta energy: -27.658
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -328.254299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.254299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.470443 (E_RNA)
where:
Base-Base interactions energy: -223.174
where: short stacking energy: -94.632
Base-Backbone interact. energy: -1.099
local terms energy: -104.196809
where:
bonds (distance) C4'-P energy: -22.105
bonds (distance) P-C4' energy: -18.409
flat angles C4'-P-C4' energy: -19.325
flat angles P-C4'-P energy: -16.268
tors. eta vs tors. theta energy: -28.091
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -308.094033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.094033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.241252 (E_RNA)
where:
Base-Base interactions energy: -212.529
where: short stacking energy: -81.621
Base-Backbone interact. energy: 0.404
local terms energy: -96.116141
where:
bonds (distance) C4'-P energy: -15.691
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -24.344
flat angles P-C4'-P energy: -14.402
tors. eta vs tors. theta energy: -23.490
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -316.801720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.801720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.827173 (E_RNA)
where:
Base-Base interactions energy: -213.983
where: short stacking energy: -88.634
Base-Backbone interact. energy: -1.254
local terms energy: -101.590805
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -19.747
flat angles C4'-P-C4' energy: -19.146
flat angles P-C4'-P energy: -16.314
tors. eta vs tors. theta energy: -25.136
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -322.397366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.397366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.492289 (E_RNA)
where:
Base-Base interactions energy: -220.567
where: short stacking energy: -99.269
Base-Backbone interact. energy: -0.397
local terms energy: -101.527912
where:
bonds (distance) C4'-P energy: -15.985
bonds (distance) P-C4' energy: -19.112
flat angles C4'-P-C4' energy: -22.438
flat angles P-C4'-P energy: -11.710
tors. eta vs tors. theta energy: -32.283
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -294.536200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.536200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.622618 (E_RNA)
where:
Base-Base interactions energy: -205.406
where: short stacking energy: -83.827
Base-Backbone interact. energy: -0.187
local terms energy: -89.029524
where:
bonds (distance) C4'-P energy: -20.304
bonds (distance) P-C4' energy: -18.899
flat angles C4'-P-C4' energy: -22.819
flat angles P-C4'-P energy: -9.561
tors. eta vs tors. theta energy: -17.447
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -292.363598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.363598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.820503 (E_RNA)
where:
Base-Base interactions energy: -201.911
where: short stacking energy: -78.446
Base-Backbone interact. energy: -0.419
local terms energy: -90.490950
where:
bonds (distance) C4'-P energy: -21.196
bonds (distance) P-C4' energy: -15.617
flat angles C4'-P-C4' energy: -18.241
flat angles P-C4'-P energy: -14.809
tors. eta vs tors. theta energy: -20.629
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -289.313588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.313588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.461283 (E_RNA)
where:
Base-Base interactions energy: -203.937
where: short stacking energy: -82.942
Base-Backbone interact. energy: -0.184
local terms energy: -85.339912
where:
bonds (distance) C4'-P energy: -14.018
bonds (distance) P-C4' energy: -17.732
flat angles C4'-P-C4' energy: -20.548
flat angles P-C4'-P energy: -15.403
tors. eta vs tors. theta energy: -17.639
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -281.539560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.539560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.852317 (E_RNA)
where:
Base-Base interactions energy: -206.329
where: short stacking energy: -89.817
Base-Backbone interact. energy: 3.773
local terms energy: -79.296214
where:
bonds (distance) C4'-P energy: -6.091
bonds (distance) P-C4' energy: -22.077
flat angles C4'-P-C4' energy: -16.837
flat angles P-C4'-P energy: -12.377
tors. eta vs tors. theta energy: -21.913
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -354.109787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.109787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.123551 (E_RNA)
where:
Base-Base interactions energy: -241.380
where: short stacking energy: -109.416
Base-Backbone interact. energy: -0.478
local terms energy: -112.264874
where:
bonds (distance) C4'-P energy: -22.039
bonds (distance) P-C4' energy: -22.914
flat angles C4'-P-C4' energy: -21.068
flat angles P-C4'-P energy: -16.351
tors. eta vs tors. theta energy: -29.893
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -352.097962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.097962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.300549 (E_RNA)
where:
Base-Base interactions energy: -241.185
where: short stacking energy: -109.611
Base-Backbone interact. energy: -0.034
local terms energy: -111.080888
where:
bonds (distance) C4'-P energy: -17.225
bonds (distance) P-C4' energy: -20.977
flat angles C4'-P-C4' energy: -22.895
flat angles P-C4'-P energy: -16.722
tors. eta vs tors. theta energy: -33.261
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -337.014869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.014869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.049236 (E_RNA)
where:
Base-Base interactions energy: -219.310
where: short stacking energy: -101.792
Base-Backbone interact. energy: -2.554
local terms energy: -115.184877
where:
bonds (distance) C4'-P energy: -20.130
bonds (distance) P-C4' energy: -22.618
flat angles C4'-P-C4' energy: -25.454
flat angles P-C4'-P energy: -18.518
tors. eta vs tors. theta energy: -28.465
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -321.637142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.637142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.737841 (E_RNA)
where:
Base-Base interactions energy: -214.267
where: short stacking energy: -93.354
Base-Backbone interact. energy: -0.102
local terms energy: -107.368961
where:
bonds (distance) C4'-P energy: -21.800
bonds (distance) P-C4' energy: -19.071
flat angles C4'-P-C4' energy: -21.835
flat angles P-C4'-P energy: -19.108
tors. eta vs tors. theta energy: -25.556
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -325.495979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.495979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.580274 (E_RNA)
where:
Base-Base interactions energy: -224.497
where: short stacking energy: -95.854
Base-Backbone interact. energy: -0.035
local terms energy: -101.048270
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -20.128
flat angles C4'-P-C4' energy: -17.069
flat angles P-C4'-P energy: -14.543
tors. eta vs tors. theta energy: -28.053
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -326.195346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.195346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.248541 (E_RNA)
where:
Base-Base interactions energy: -225.875
where: short stacking energy: -101.850
Base-Backbone interact. energy: 0.050
local terms energy: -100.423551
where:
bonds (distance) C4'-P energy: -17.224
bonds (distance) P-C4' energy: -13.960
flat angles C4'-P-C4' energy: -25.545
flat angles P-C4'-P energy: -14.707
tors. eta vs tors. theta energy: -28.989
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -299.786221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.786221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.825548 (E_RNA)
where:
Base-Base interactions energy: -209.927
where: short stacking energy: -86.253
Base-Backbone interact. energy: 0.829
local terms energy: -90.726974
where:
bonds (distance) C4'-P energy: -17.916
bonds (distance) P-C4' energy: -15.946
flat angles C4'-P-C4' energy: -20.434
flat angles P-C4'-P energy: -11.738
tors. eta vs tors. theta energy: -24.694
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -276.332346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.332346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.722100 (E_RNA)
where:
Base-Base interactions energy: -201.909
where: short stacking energy: -83.471
Base-Backbone interact. energy: 0.007
local terms energy: -74.820120
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -14.642
flat angles C4'-P-C4' energy: -19.020
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -18.352
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -301.858631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.858631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.162459 (E_RNA)
where:
Base-Base interactions energy: -209.220
where: short stacking energy: -86.545
Base-Backbone interact. energy: 0.646
local terms energy: -93.588538
where:
bonds (distance) C4'-P energy: -16.671
bonds (distance) P-C4' energy: -19.047
flat angles C4'-P-C4' energy: -20.581
flat angles P-C4'-P energy: -15.116
tors. eta vs tors. theta energy: -22.173
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -280.167793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.167793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.510210 (E_RNA)
where:
Base-Base interactions energy: -194.323
where: short stacking energy: -75.231
Base-Backbone interact. energy: -0.984
local terms energy: -85.202899
where:
bonds (distance) C4'-P energy: -14.094
bonds (distance) P-C4' energy: -22.851
flat angles C4'-P-C4' energy: -17.266
flat angles P-C4'-P energy: -16.370
tors. eta vs tors. theta energy: -14.621
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -344.242152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.242152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.420933 (E_RNA)
where:
Base-Base interactions energy: -236.701
where: short stacking energy: -99.051
Base-Backbone interact. energy: -0.843
local terms energy: -106.876873
where:
bonds (distance) C4'-P energy: -22.782
bonds (distance) P-C4' energy: -15.210
flat angles C4'-P-C4' energy: -25.080
flat angles P-C4'-P energy: -15.598
tors. eta vs tors. theta energy: -28.207
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -342.606546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.606546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.740417 (E_RNA)
where:
Base-Base interactions energy: -239.988
where: short stacking energy: -100.840
Base-Backbone interact. energy: 0.143
local terms energy: -102.895336
where:
bonds (distance) C4'-P energy: -16.207
bonds (distance) P-C4' energy: -21.376
flat angles C4'-P-C4' energy: -19.811
flat angles P-C4'-P energy: -17.416
tors. eta vs tors. theta energy: -28.084
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -328.497906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.497906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.672379 (E_RNA)
where:
Base-Base interactions energy: -224.254
where: short stacking energy: -99.946
Base-Backbone interact. energy: -0.360
local terms energy: -104.058787
where:
bonds (distance) C4'-P energy: -20.313
bonds (distance) P-C4' energy: -23.405
flat angles C4'-P-C4' energy: -22.518
flat angles P-C4'-P energy: -9.120
tors. eta vs tors. theta energy: -28.702
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -325.159658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.159658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.584769 (E_RNA)
where:
Base-Base interactions energy: -213.764
where: short stacking energy: -93.142
Base-Backbone interact. energy: -1.945
local terms energy: -109.875333
where:
bonds (distance) C4'-P energy: -19.808
bonds (distance) P-C4' energy: -22.262
flat angles C4'-P-C4' energy: -22.880
flat angles P-C4'-P energy: -15.522
tors. eta vs tors. theta energy: -29.403
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -312.005944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.005944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.504348 (E_RNA)
where:
Base-Base interactions energy: -223.072
where: short stacking energy: -110.174
Base-Backbone interact. energy: -0.004
local terms energy: -89.427895
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -17.510
flat angles C4'-P-C4' energy: -21.810
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -29.838
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -315.480094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.480094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.582061 (E_RNA)
where:
Base-Base interactions energy: -207.996
where: short stacking energy: -88.525
Base-Backbone interact. energy: -1.400
local terms energy: -106.186363
where:
bonds (distance) C4'-P energy: -23.425
bonds (distance) P-C4' energy: -17.770
flat angles C4'-P-C4' energy: -22.565
flat angles P-C4'-P energy: -14.556
tors. eta vs tors. theta energy: -27.870
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -307.853911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.853911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.940183 (E_RNA)
where:
Base-Base interactions energy: -220.859
where: short stacking energy: -87.520
Base-Backbone interact. energy: -0.328
local terms energy: -86.753431
where:
bonds (distance) C4'-P energy: -17.965
bonds (distance) P-C4' energy: -13.938
flat angles C4'-P-C4' energy: -16.843
flat angles P-C4'-P energy: -9.999
tors. eta vs tors. theta energy: -28.008
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -291.068019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.068019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.074118 (E_RNA)
where:
Base-Base interactions energy: -200.584
where: short stacking energy: -76.329
Base-Backbone interact. energy: -1.795
local terms energy: -88.694371
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -16.029
flat angles P-C4'-P energy: -10.824
tors. eta vs tors. theta energy: -22.224
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -297.402537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.402537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.623661 (E_RNA)
where:
Base-Base interactions energy: -191.194
where: short stacking energy: -80.962
Base-Backbone interact. energy: -0.373
local terms energy: -106.056408
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -20.837
flat angles C4'-P-C4' energy: -19.480
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -28.931
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -284.422024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.422024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.883685 (E_RNA)
where:
Base-Base interactions energy: -201.665
where: short stacking energy: -85.255
Base-Backbone interact. energy: 0.771
local terms energy: -83.989566
where:
bonds (distance) C4'-P energy: -16.747
bonds (distance) P-C4' energy: -19.449
flat angles C4'-P-C4' energy: -13.455
flat angles P-C4'-P energy: -10.700
tors. eta vs tors. theta energy: -23.639
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 10 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 3475935
moves confirmed later: 3947588
all moves confirmed: 7423523
percent of confirmed moves: 4.639702
current total energy: -293.883001
recalc. total energy: -293.883001
replica 4 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 3193637
moves confirmed later: 3558394
all moves confirmed: 6752031
percent of confirmed moves: 4.220019
current total energy: -308.467104
recalc. total energy: -308.467104
replica 2 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 3310174
moves confirmed later: 3752154
all moves confirmed: 7062328
percent of confirmed moves: 4.413955
current total energy: -294.428275
recalc. total energy: -294.428275
replica 3 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 3031699
moves confirmed later: 3371815
all moves confirmed: 6403514
percent of confirmed moves: 4.002196
current total energy: -247.773950
recalc. total energy: -247.773950
replica 6 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 3896809
moves confirmed later: 4487913
all moves confirmed: 8384722
percent of confirmed moves: 5.240451
current total energy: -259.479533
recalc. total energy: -259.479533
replica 8 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 3604432
moves confirmed later: 4132894
all moves confirmed: 7737326
percent of confirmed moves: 4.835829
current total energy: -302.736512
recalc. total energy: -302.736512
replica 5 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 3217698
moves confirmed later: 3594782
all moves confirmed: 6812480
percent of confirmed moves: 4.257800
current total energy: -235.347737
recalc. total energy: -235.347737
replica 7 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 3394050
moves confirmed later: 3856838
all moves confirmed: 7250888
percent of confirmed moves: 4.531805
current total energy: -250.147105
recalc. total energy: -250.147105
replica 9 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 3667206
moves confirmed later: 4229526
all moves confirmed: 7896732
percent of confirmed moves: 4.935458
current total energy: -239.711469
recalc. total energy: -239.711469
replica 1 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 3388872
moves confirmed later: 3826960
all moves confirmed: 7215832
percent of confirmed moves: 4.509895
current total energy: -244.485832
recalc. total energy: -244.485832
out arg RESULTS//1/Tetraloop_10_steps-396022df_01
Time of doing 1600000 iterations: 793.090 seconds