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/Agnoprotein-3788db03/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa: 2
curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_
curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU
chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA
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 26 nucleotides
chain B contains 25 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 265
n_atoms_counter: 265
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((..(((.._
chain: 2: _..)))..)))................_
nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 51.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 51.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa: 2
curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_
curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU
chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA
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 26 nucleotides
chain B contains 25 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 265
n_atoms_counter: 265
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((..(((.._
chain: 2: _..)))..)))................_
nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 51.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 51.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa: 2
curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_
curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU
chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA
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 26 nucleotides
chain B contains 25 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 265
n_atoms_counter: 265
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((..(((.._
chain: 2: _..)))..)))................_
nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 51.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 51.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa: 2
curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_
curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU
chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA
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 26 nucleotides
chain B contains 25 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 265
n_atoms_counter: 265
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((..(((.._
chain: 2: _..)))..)))................_
nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 51.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 51.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa: 2
curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_
curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU
chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA
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 26 nucleotides
chain B contains 25 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 265
n_atoms_counter: 265
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((..(((.._
chain: 2: _..)))..)))................_
nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 51.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 51.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa: 2
curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_
curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU
chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA
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 26 nucleotides
chain B contains 25 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 265
n_atoms_counter: 265
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((..(((.._
chain: 2: _..)))..)))................_
nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 51.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 51.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa: 2
curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_
curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU
chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA
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 26 nucleotides
chain B contains 25 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 265
n_atoms_counter: 265
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((..(((.._
chain: 2: _..)))..)))................_
nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 51.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 51.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa: 2
curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_
curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU
chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA
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 26 nucleotides
chain B contains 25 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 265
n_atoms_counter: 265
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((..(((.._
chain: 2: _..)))..)))................_
nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 51.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 51.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa: 2
curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_
curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU
chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA
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 26 nucleotides
chain B contains 25 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 265
n_atoms_counter: 265
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((..(((.._
chain: 2: _..)))..)))................_
nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 51.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 51.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-3788db03/inputs/seq.fa: 2
curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_
curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU
chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA
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 26 nucleotides
chain B contains 25 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 265
n_atoms_counter: 265
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((..(((.._
chain: 2: _..)))..)))................_
nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 51.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 51.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 116.628764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 116.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.914363 (E_RNA)
where:
Base-Base interactions energy: -9.291
where: short stacking energy: -9.291
Base-Backbone interact. energy: -0.000
local terms energy: -199.280667
where:
bonds (distance) C4'-P energy: -49.550
bonds (distance) P-C4' energy: -47.417
flat angles C4'-P-C4' energy: -37.445
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 281.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 116.628764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 116.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.914363 (E_RNA)
where:
Base-Base interactions energy: -9.291
where: short stacking energy: -9.291
Base-Backbone interact. energy: -0.000
local terms energy: -199.280667
where:
bonds (distance) C4'-P energy: -49.550
bonds (distance) P-C4' energy: -47.417
flat angles C4'-P-C4' energy: -37.445
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 281.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 116.628764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 116.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.914363 (E_RNA)
where:
Base-Base interactions energy: -9.291
where: short stacking energy: -9.291
Base-Backbone interact. energy: -0.000
local terms energy: -199.280667
where:
bonds (distance) C4'-P energy: -49.550
bonds (distance) P-C4' energy: -47.417
flat angles C4'-P-C4' energy: -37.445
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 281.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 116.628764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 116.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.914363 (E_RNA)
where:
Base-Base interactions energy: -9.291
where: short stacking energy: -9.291
Base-Backbone interact. energy: -0.000
local terms energy: -199.280667
where:
bonds (distance) C4'-P energy: -49.550
bonds (distance) P-C4' energy: -47.417
flat angles C4'-P-C4' energy: -37.445
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 281.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 116.628764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 116.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.914363 (E_RNA)
where:
Base-Base interactions energy: -9.291
where: short stacking energy: -9.291
Base-Backbone interact. energy: -0.000
local terms energy: -199.280667
where:
bonds (distance) C4'-P energy: -49.550
bonds (distance) P-C4' energy: -47.417
flat angles C4'-P-C4' energy: -37.445
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 281.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 116.628764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 116.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.914363 (E_RNA)
where:
Base-Base interactions energy: -9.291
where: short stacking energy: -9.291
Base-Backbone interact. energy: -0.000
local terms energy: -199.280667
where:
bonds (distance) C4'-P energy: -49.550
bonds (distance) P-C4' energy: -47.417
flat angles C4'-P-C4' energy: -37.445
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 281.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 116.628764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 116.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.914363 (E_RNA)
where:
Base-Base interactions energy: -9.291
where: short stacking energy: -9.291
Base-Backbone interact. energy: -0.000
local terms energy: -199.280667
where:
bonds (distance) C4'-P energy: -49.550
bonds (distance) P-C4' energy: -47.417
flat angles C4'-P-C4' energy: -37.445
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 281.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 116.628764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 116.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.914363 (E_RNA)
where:
Base-Base interactions energy: -9.291
where: short stacking energy: -9.291
Base-Backbone interact. energy: -0.000
local terms energy: -199.280667
where:
bonds (distance) C4'-P energy: -49.550
bonds (distance) P-C4' energy: -47.417
flat angles C4'-P-C4' energy: -37.445
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 281.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 116.628764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 116.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.914363 (E_RNA)
where:
Base-Base interactions energy: -9.291
where: short stacking energy: -9.291
Base-Backbone interact. energy: -0.000
local terms energy: -199.280667
where:
bonds (distance) C4'-P energy: -49.550
bonds (distance) P-C4' energy: -47.417
flat angles C4'-P-C4' energy: -37.445
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 281.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 116.628764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 116.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.914363 (E_RNA)
where:
Base-Base interactions energy: -9.291
where: short stacking energy: -9.291
Base-Backbone interact. energy: -0.000
local terms energy: -199.280667
where:
bonds (distance) C4'-P energy: -49.550
bonds (distance) P-C4' energy: -47.417
flat angles C4'-P-C4' energy: -37.445
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 281.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -311.087103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.087103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.860117 (E_RNA)
where:
Base-Base interactions energy: -158.360
where: short stacking energy: -118.414
Base-Backbone interact. energy: -1.561
local terms energy: -156.515663
where:
bonds (distance) C4'-P energy: -37.976
bonds (distance) P-C4' energy: -32.628
flat angles C4'-P-C4' energy: -31.220
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -33.503
Dist. restrs. and SS energy: 4.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -337.649337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.649337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.181664 (E_RNA)
where:
Base-Base interactions energy: -177.869
where: short stacking energy: -127.211
Base-Backbone interact. energy: -0.138
local terms energy: -166.174347
where:
bonds (distance) C4'-P energy: -30.529
bonds (distance) P-C4' energy: -38.510
flat angles C4'-P-C4' energy: -34.497
flat angles P-C4'-P energy: -25.690
tors. eta vs tors. theta energy: -36.948
Dist. restrs. and SS energy: 6.532 (S_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: -278.081151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.081151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.608265 (E_RNA)
where:
Base-Base interactions energy: -142.976
where: short stacking energy: -95.314
Base-Backbone interact. energy: -0.650
local terms energy: -144.982327
where:
bonds (distance) C4'-P energy: -33.433
bonds (distance) P-C4' energy: -33.225
flat angles C4'-P-C4' energy: -36.578
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -18.867
Dist. restrs. and SS energy: 10.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -235.975970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.975970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.495598 (E_RNA)
where:
Base-Base interactions energy: -110.242
where: short stacking energy: -81.391
Base-Backbone interact. energy: -0.389
local terms energy: -131.813468
where:
bonds (distance) C4'-P energy: -31.309
bonds (distance) P-C4' energy: -33.621
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -21.649
tors. eta vs tors. theta energy: -11.899
Dist. restrs. and SS energy: 5.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -244.445502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.445502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.744538 (E_RNA)
where:
Base-Base interactions energy: -126.274
where: short stacking energy: -83.260
Base-Backbone interact. energy: -0.199
local terms energy: -128.272031
where:
bonds (distance) C4'-P energy: -32.660
bonds (distance) P-C4' energy: -29.391
flat angles C4'-P-C4' energy: -30.165
flat angles P-C4'-P energy: -17.118
tors. eta vs tors. theta energy: -18.938
Dist. restrs. and SS energy: 10.299 (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: 2
Temperature: 1.150000
Total energy: -255.245061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.245061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.767503 (E_RNA)
where:
Base-Base interactions energy: -135.954
where: short stacking energy: -76.916
Base-Backbone interact. energy: 0.632
local terms energy: -125.445505
where:
bonds (distance) C4'-P energy: -26.577
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -14.162
Dist. restrs. and SS energy: 5.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -226.308875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.308875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.243629 (E_RNA)
where:
Base-Base interactions energy: -117.722
where: short stacking energy: -76.906
Base-Backbone interact. energy: -1.144
local terms energy: -113.378065
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -3.788
tors. eta vs tors. theta energy: -18.789
Dist. restrs. and SS energy: 5.935 (S_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: -185.110672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.110672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.936744 (E_RNA)
where:
Base-Base interactions energy: -83.967
where: short stacking energy: -53.969
Base-Backbone interact. energy: 0.017
local terms energy: -107.987020
where:
bonds (distance) C4'-P energy: -29.900
bonds (distance) P-C4' energy: -31.944
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -14.076
tors. eta vs tors. theta energy: -0.855
Dist. restrs. and SS energy: 6.826 (S_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: -206.226885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.226885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.071329 (E_RNA)
where:
Base-Base interactions energy: -120.618
where: short stacking energy: -63.137
Base-Backbone interact. energy: -0.421
local terms energy: -91.031671
where:
bonds (distance) C4'-P energy: -23.603
bonds (distance) P-C4' energy: -29.132
flat angles C4'-P-C4' energy: -18.954
flat angles P-C4'-P energy: -14.444
tors. eta vs tors. theta energy: -4.898
Dist. restrs. and SS energy: 5.844 (S_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: -166.009756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.009756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.894180 (E_RNA)
where:
Base-Base interactions energy: -100.755
where: short stacking energy: -44.926
Base-Backbone interact. energy: 2.884
local terms energy: -74.022515
where:
bonds (distance) C4'-P energy: -22.090
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -16.215
flat angles P-C4'-P energy: -4.987
tors. eta vs tors. theta energy: -1.079
Dist. restrs. and SS energy: 5.884 (S_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: -332.144390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.144390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.968673 (E_RNA)
where:
Base-Base interactions energy: -185.820
where: short stacking energy: -117.430
Base-Backbone interact. energy: -0.091
local terms energy: -155.057658
where:
bonds (distance) C4'-P energy: -31.367
bonds (distance) P-C4' energy: -38.480
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -20.611
tors. eta vs tors. theta energy: -33.729
Dist. restrs. and SS energy: 8.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -357.852981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.852981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.545001 (E_RNA)
where:
Base-Base interactions energy: -210.062
where: short stacking energy: -132.473
Base-Backbone interact. energy: -0.509
local terms energy: -152.974141
where:
bonds (distance) C4'-P energy: -32.790
bonds (distance) P-C4' energy: -30.056
flat angles C4'-P-C4' energy: -36.013
flat angles P-C4'-P energy: -18.243
tors. eta vs tors. theta energy: -35.872
Dist. restrs. and SS energy: 5.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -381.300501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.300501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.315322 (E_RNA)
where:
Base-Base interactions energy: -246.548
where: short stacking energy: -115.792
Base-Backbone interact. energy: -0.447
local terms energy: -141.319778
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -28.980
flat angles C4'-P-C4' energy: -28.250
flat angles P-C4'-P energy: -25.246
tors. eta vs tors. theta energy: -31.523
Dist. restrs. and SS energy: 7.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -260.790903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.790903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.690145 (E_RNA)
where:
Base-Base interactions energy: -144.115
where: short stacking energy: -63.516
Base-Backbone interact. energy: -0.199
local terms energy: -123.375912
where:
bonds (distance) C4'-P energy: -32.478
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -34.325
flat angles P-C4'-P energy: -18.331
tors. eta vs tors. theta energy: -9.581
Dist. restrs. and SS energy: 6.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -287.011327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.011327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.947167 (E_RNA)
where:
Base-Base interactions energy: -160.441
where: short stacking energy: -82.189
Base-Backbone interact. energy: -0.339
local terms energy: -132.166317
where:
bonds (distance) C4'-P energy: -33.085
bonds (distance) P-C4' energy: -29.797
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -18.826
Dist. restrs. and SS energy: 5.936 (S_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: 3
Temperature: 1.150000
Total energy: -262.891213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.891213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.966858 (E_RNA)
where:
Base-Base interactions energy: -146.692
where: short stacking energy: -91.951
Base-Backbone interact. energy: -0.763
local terms energy: -124.532881
where:
bonds (distance) C4'-P energy: -28.232
bonds (distance) P-C4' energy: -33.692
flat angles C4'-P-C4' energy: -22.580
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -19.714
Dist. restrs. and SS energy: 8.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -230.382829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.382829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.891391 (E_RNA)
where:
Base-Base interactions energy: -119.952
where: short stacking energy: -62.249
Base-Backbone interact. energy: -0.030
local terms energy: -117.251938
where:
bonds (distance) C4'-P energy: -27.760
bonds (distance) P-C4' energy: -31.477
flat angles C4'-P-C4' energy: -23.462
flat angles P-C4'-P energy: -24.770
tors. eta vs tors. theta energy: -9.783
Dist. restrs. and SS energy: 6.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -234.566349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.566349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.029210 (E_RNA)
where:
Base-Base interactions energy: -142.666
where: short stacking energy: -78.388
Base-Backbone interact. energy: -0.172
local terms energy: -99.191743
where:
bonds (distance) C4'-P energy: -30.547
bonds (distance) P-C4' energy: -24.045
flat angles C4'-P-C4' energy: -18.567
flat angles P-C4'-P energy: -11.637
tors. eta vs tors. theta energy: -14.396
Dist. restrs. and SS energy: 7.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -166.873171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.873171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.637757 (E_RNA)
where:
Base-Base interactions energy: -81.407
where: short stacking energy: -42.478
Base-Backbone interact. energy: 0.269
local terms energy: -92.500041
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -29.562
flat angles C4'-P-C4' energy: -17.551
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -1.411
Dist. restrs. and SS energy: 6.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -144.944877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.944877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.042081 (E_RNA)
where:
Base-Base interactions energy: -63.194
where: short stacking energy: -29.865
Base-Backbone interact. energy: 3.546
local terms energy: -92.394068
where:
bonds (distance) C4'-P energy: -34.098
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -23.612
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: 14.634
Dist. restrs. and SS energy: 7.097 (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: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -345.902659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.902659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.914292 (E_RNA)
where:
Base-Base interactions energy: -199.326
where: short stacking energy: -129.294
Base-Backbone interact. energy: -0.377
local terms energy: -152.211020
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -35.289
flat angles C4'-P-C4' energy: -35.985
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -31.916
Dist. restrs. and SS energy: 6.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -375.035668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.035668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.103696 (E_RNA)
where:
Base-Base interactions energy: -228.101
where: short stacking energy: -117.716
Base-Backbone interact. energy: -0.987
local terms energy: -152.015726
where:
bonds (distance) C4'-P energy: -32.642
bonds (distance) P-C4' energy: -36.494
flat angles C4'-P-C4' energy: -33.908
flat angles P-C4'-P energy: -23.991
tors. eta vs tors. theta energy: -24.982
Dist. restrs. and SS energy: 6.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -333.785163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.785163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.888435 (E_RNA)
where:
Base-Base interactions energy: -211.416
where: short stacking energy: -91.592
Base-Backbone interact. energy: 1.519
local terms energy: -131.991718
where:
bonds (distance) C4'-P energy: -26.585
bonds (distance) P-C4' energy: -34.389
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -24.013
tors. eta vs tors. theta energy: -15.998
Dist. restrs. and SS energy: 8.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -257.549213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.549213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.438050 (E_RNA)
where:
Base-Base interactions energy: -135.436
where: short stacking energy: -92.812
Base-Backbone interact. energy: -0.343
local terms energy: -130.659159
where:
bonds (distance) C4'-P energy: -28.385
bonds (distance) P-C4' energy: -36.817
flat angles C4'-P-C4' energy: -25.547
flat angles P-C4'-P energy: -18.521
tors. eta vs tors. theta energy: -21.389
Dist. restrs. and SS energy: 8.889 (S_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: 4
Temperature: 1.100000
Total energy: -283.954367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.954367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.912087 (E_RNA)
where:
Base-Base interactions energy: -164.232
where: short stacking energy: -94.332
Base-Backbone interact. energy: -1.798
local terms energy: -123.881283
where:
bonds (distance) C4'-P energy: -30.430
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -27.068
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -16.852
Dist. restrs. and SS energy: 5.958 (S_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: 4
Temperature: 1.150000
Total energy: -292.605799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.605799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.409543 (E_RNA)
where:
Base-Base interactions energy: -164.002
where: short stacking energy: -87.911
Base-Backbone interact. energy: -0.202
local terms energy: -133.206524
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -39.728
flat angles P-C4'-P energy: -18.267
tors. eta vs tors. theta energy: -17.229
Dist. restrs. and SS energy: 4.804 (S_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: 4
Temperature: 1.200000
Total energy: -286.142755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.142755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.305510 (E_RNA)
where:
Base-Base interactions energy: -183.832
where: short stacking energy: -92.245
Base-Backbone interact. energy: -0.210
local terms energy: -110.348902
where:
bonds (distance) C4'-P energy: -27.101
bonds (distance) P-C4' energy: -23.529
flat angles C4'-P-C4' energy: -23.596
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -16.347
Dist. restrs. and SS energy: 6.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -213.025867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.025867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.961217 (E_RNA)
where:
Base-Base interactions energy: -117.134
where: short stacking energy: -60.466
Base-Backbone interact. energy: -0.542
local terms energy: -107.286067
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -34.002
flat angles C4'-P-C4' energy: -21.775
flat angles P-C4'-P energy: -14.161
tors. eta vs tors. theta energy: -9.139
Dist. restrs. and SS energy: 11.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -189.293141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.293141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.735375 (E_RNA)
where:
Base-Base interactions energy: -88.667
where: short stacking energy: -47.539
Base-Backbone interact. energy: -1.814
local terms energy: -104.254567
where:
bonds (distance) C4'-P energy: -31.994
bonds (distance) P-C4' energy: -28.617
flat angles C4'-P-C4' energy: -23.980
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -0.364
Dist. restrs. and SS energy: 5.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -154.127298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.127298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.347522 (E_RNA)
where:
Base-Base interactions energy: -58.770
where: short stacking energy: -37.256
Base-Backbone interact. energy: -0.888
local terms energy: -103.690349
where:
bonds (distance) C4'-P energy: -25.809
bonds (distance) P-C4' energy: -32.397
flat angles C4'-P-C4' energy: -24.983
flat angles P-C4'-P energy: -18.934
tors. eta vs tors. theta energy: -1.568
Dist. restrs. and SS energy: 9.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -363.030128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.030128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.634781 (E_RNA)
where:
Base-Base interactions energy: -218.432
where: short stacking energy: -116.839
Base-Backbone interact. energy: -0.391
local terms energy: -149.811909
where:
bonds (distance) C4'-P energy: -29.668
bonds (distance) P-C4' energy: -33.966
flat angles C4'-P-C4' energy: -39.076
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -23.946
Dist. restrs. and SS energy: 5.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -403.138759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.138759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.210038 (E_RNA)
where:
Base-Base interactions energy: -252.431
where: short stacking energy: -128.909
Base-Backbone interact. energy: -0.394
local terms energy: -155.385396
where:
bonds (distance) C4'-P energy: -35.108
bonds (distance) P-C4' energy: -31.523
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -26.215
tors. eta vs tors. theta energy: -29.077
Dist. restrs. and SS energy: 5.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -351.493919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.493919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.534198 (E_RNA)
where:
Base-Base interactions energy: -210.878
where: short stacking energy: -107.057
Base-Backbone interact. energy: -0.392
local terms energy: -147.263612
where:
bonds (distance) C4'-P energy: -28.307
bonds (distance) P-C4' energy: -39.172
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -23.707
Dist. restrs. and SS energy: 7.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -282.356725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.356725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.790438 (E_RNA)
where:
Base-Base interactions energy: -176.157
where: short stacking energy: -68.883
Base-Backbone interact. energy: 0.385
local terms energy: -117.018282
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -36.761
flat angles C4'-P-C4' energy: -24.012
flat angles P-C4'-P energy: -23.201
tors. eta vs tors. theta energy: -6.481
Dist. restrs. and SS energy: 10.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -241.939723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.939723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.019593 (E_RNA)
where:
Base-Base interactions energy: -126.431
where: short stacking energy: -78.474
Base-Backbone interact. energy: -0.113
local terms energy: -121.476078
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -38.170
flat angles C4'-P-C4' energy: -30.076
flat angles P-C4'-P energy: -20.793
tors. eta vs tors. theta energy: -11.549
Dist. restrs. and SS energy: 6.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -329.927493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.927493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.701277 (E_RNA)
where:
Base-Base interactions energy: -201.984
where: short stacking energy: -116.948
Base-Backbone interact. energy: 0.758
local terms energy: -133.474835
where:
bonds (distance) C4'-P energy: -23.891
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -36.077
flat angles P-C4'-P energy: -19.484
tors. eta vs tors. theta energy: -25.647
Dist. restrs. and SS energy: 4.774 (S_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: 5
Temperature: 1.200000
Total energy: -256.437392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.437392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.412567 (E_RNA)
where:
Base-Base interactions energy: -143.334
where: short stacking energy: -86.209
Base-Backbone interact. energy: -0.173
local terms energy: -119.905240
where:
bonds (distance) C4'-P energy: -32.243
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -6.940
Dist. restrs. and SS energy: 6.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -221.956570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.956570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.467932 (E_RNA)
where:
Base-Base interactions energy: -109.750
where: short stacking energy: -59.967
Base-Backbone interact. energy: -0.665
local terms energy: -121.070322
where:
bonds (distance) C4'-P energy: -30.809
bonds (distance) P-C4' energy: -26.452
flat angles C4'-P-C4' energy: -33.395
flat angles P-C4'-P energy: -22.062
tors. eta vs tors. theta energy: -8.352
Dist. restrs. and SS energy: 9.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -196.422182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.422182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.643424 (E_RNA)
where:
Base-Base interactions energy: -99.144
where: short stacking energy: -52.413
Base-Backbone interact. energy: 1.551
local terms energy: -109.051123
where:
bonds (distance) C4'-P energy: -30.114
bonds (distance) P-C4' energy: -35.145
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -7.990
tors. eta vs tors. theta energy: -4.268
Dist. restrs. and SS energy: 10.221 (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: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -164.220088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.220088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.669932 (E_RNA)
where:
Base-Base interactions energy: -73.478
where: short stacking energy: -42.839
Base-Backbone interact. energy: -1.567
local terms energy: -97.624518
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -27.562
flat angles C4'-P-C4' energy: -24.581
flat angles P-C4'-P energy: -17.357
tors. eta vs tors. theta energy: -2.630
Dist. restrs. and SS energy: 8.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -426.933609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.933609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.906245 (E_RNA)
where:
Base-Base interactions energy: -266.662
where: short stacking energy: -129.405
Base-Backbone interact. energy: -0.479
local terms energy: -164.765296
where:
bonds (distance) C4'-P energy: -31.652
bonds (distance) P-C4' energy: -37.327
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -26.498
tors. eta vs tors. theta energy: -34.698
Dist. restrs. and SS energy: 4.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -362.408497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.408497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.071995 (E_RNA)
where:
Base-Base interactions energy: -218.337
where: short stacking energy: -111.235
Base-Backbone interact. energy: -1.529
local terms energy: -148.206029
where:
bonds (distance) C4'-P energy: -35.072
bonds (distance) P-C4' energy: -37.144
flat angles C4'-P-C4' energy: -30.868
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -21.132
Dist. restrs. and SS energy: 5.663 (S_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: 6
Temperature: 1.000000
Total energy: -364.762468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.762468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.242400 (E_RNA)
where:
Base-Base interactions energy: -222.065
where: short stacking energy: -110.308
Base-Backbone interact. energy: 0.281
local terms energy: -152.458401
where:
bonds (distance) C4'-P energy: -35.404
bonds (distance) P-C4' energy: -37.547
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -27.182
tors. eta vs tors. theta energy: -22.312
Dist. restrs. and SS energy: 9.480 (S_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: 6
Temperature: 1.050000
Total energy: -271.610397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.610397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.460996 (E_RNA)
where:
Base-Base interactions energy: -156.823
where: short stacking energy: -86.585
Base-Backbone interact. energy: -0.156
local terms energy: -124.481996
where:
bonds (distance) C4'-P energy: -30.673
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -20.907
tors. eta vs tors. theta energy: -14.312
Dist. restrs. and SS energy: 9.851 (S_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: 6
Temperature: 1.100000
Total energy: -342.168578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.168578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.325020 (E_RNA)
where:
Base-Base interactions energy: -212.953
where: short stacking energy: -103.989
Base-Backbone interact. energy: -0.778
local terms energy: -133.594433
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -26.679
tors. eta vs tors. theta energy: -21.650
Dist. restrs. and SS energy: 5.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -227.026579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.026579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.164514 (E_RNA)
where:
Base-Base interactions energy: -109.818
where: short stacking energy: -79.428
Base-Backbone interact. energy: -0.627
local terms energy: -124.719422
where:
bonds (distance) C4'-P energy: -29.501
bonds (distance) P-C4' energy: -38.528
flat angles C4'-P-C4' energy: -26.834
flat angles P-C4'-P energy: -10.785
tors. eta vs tors. theta energy: -19.072
Dist. restrs. and SS energy: 8.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -249.107963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.107963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.104942 (E_RNA)
where:
Base-Base interactions energy: -139.258
where: short stacking energy: -67.495
Base-Backbone interact. energy: -1.061
local terms energy: -113.786062
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -33.316
flat angles C4'-P-C4' energy: -19.930
flat angles P-C4'-P energy: -21.097
tors. eta vs tors. theta energy: -8.713
Dist. restrs. and SS energy: 4.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -259.675959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.675959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.161573 (E_RNA)
where:
Base-Base interactions energy: -138.557
where: short stacking energy: -68.363
Base-Backbone interact. energy: -0.935
local terms energy: -127.098738
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -38.272
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -22.939
tors. eta vs tors. theta energy: -11.269
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -227.304763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.304763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.749678 (E_RNA)
where:
Base-Base interactions energy: -119.574
where: short stacking energy: -70.185
Base-Backbone interact. energy: -1.427
local terms energy: -114.287892
where:
bonds (distance) C4'-P energy: -28.528
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -13.601
tors. eta vs tors. theta energy: -13.962
Dist. restrs. and SS energy: 7.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -202.788663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.788663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.067091 (E_RNA)
where:
Base-Base interactions energy: -118.963
where: short stacking energy: -79.525
Base-Backbone interact. energy: -1.018
local terms energy: -100.085445
where:
bonds (distance) C4'-P energy: -28.264
bonds (distance) P-C4' energy: -33.189
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: 0.435
tors. eta vs tors. theta energy: -9.049
Dist. restrs. and SS energy: 17.278 (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: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -440.029644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.029644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.610413 (E_RNA)
where:
Base-Base interactions energy: -288.112
where: short stacking energy: -133.665
Base-Backbone interact. energy: -1.251
local terms energy: -155.247921
where:
bonds (distance) C4'-P energy: -32.430
bonds (distance) P-C4' energy: -32.221
flat angles C4'-P-C4' energy: -33.890
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -35.799
Dist. restrs. and SS energy: 4.581 (S_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: 7
Temperature: 0.950000
Total energy: -393.044265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.044265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.133518 (E_RNA)
where:
Base-Base interactions energy: -241.043
where: short stacking energy: -107.278
Base-Backbone interact. energy: -0.680
local terms energy: -157.409765
where:
bonds (distance) C4'-P energy: -33.782
bonds (distance) P-C4' energy: -34.817
flat angles C4'-P-C4' energy: -38.199
flat angles P-C4'-P energy: -24.205
tors. eta vs tors. theta energy: -26.407
Dist. restrs. and SS energy: 6.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -372.616505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.616505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.281224 (E_RNA)
where:
Base-Base interactions energy: -224.449
where: short stacking energy: -122.005
Base-Backbone interact. energy: -0.072
local terms energy: -154.759784
where:
bonds (distance) C4'-P energy: -31.307
bonds (distance) P-C4' energy: -33.888
flat angles C4'-P-C4' energy: -35.800
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -30.820
Dist. restrs. and SS energy: 6.665 (S_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: 7
Temperature: 1.050000
Total energy: -380.612366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.612366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.932748 (E_RNA)
where:
Base-Base interactions energy: -237.279
where: short stacking energy: -128.978
Base-Backbone interact. energy: -0.044
local terms energy: -149.609757
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -35.468
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -24.093
tors. eta vs tors. theta energy: -34.090
Dist. restrs. and SS energy: 6.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -276.916435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.916435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.185131 (E_RNA)
where:
Base-Base interactions energy: -150.385
where: short stacking energy: -83.145
Base-Backbone interact. energy: -0.753
local terms energy: -134.427054
where:
bonds (distance) C4'-P energy: -22.151
bonds (distance) P-C4' energy: -34.408
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -24.815
tors. eta vs tors. theta energy: -21.865
Dist. restrs. and SS energy: 8.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -271.913715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.913715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.771791 (E_RNA)
where:
Base-Base interactions energy: -159.107
where: short stacking energy: -98.421
Base-Backbone interact. energy: 0.570
local terms energy: -120.234543
where:
bonds (distance) C4'-P energy: -31.730
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -26.866
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -17.976
Dist. restrs. and SS energy: 6.858 (S_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: 7
Temperature: 1.200000
Total energy: -199.502432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.502432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.936117 (E_RNA)
where:
Base-Base interactions energy: -104.781
where: short stacking energy: -60.789
Base-Backbone interact. energy: -0.335
local terms energy: -104.820147
where:
bonds (distance) C4'-P energy: -22.470
bonds (distance) P-C4' energy: -35.111
flat angles C4'-P-C4' energy: -28.014
flat angles P-C4'-P energy: -19.222
tors. eta vs tors. theta energy: -0.003
Dist. restrs. and SS energy: 10.434 (S_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: 7
Temperature: 1.250000
Total energy: -303.402184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.402184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.667858 (E_RNA)
where:
Base-Base interactions energy: -186.086
where: short stacking energy: -75.699
Base-Backbone interact. energy: -0.187
local terms energy: -124.125348
where:
bonds (distance) C4'-P energy: -24.709
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -30.316
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -15.996
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -229.080318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.080318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.332689 (E_RNA)
where:
Base-Base interactions energy: -114.648
where: short stacking energy: -65.751
Base-Backbone interact. energy: 0.250
local terms energy: -120.933978
where:
bonds (distance) C4'-P energy: -35.191
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -25.259
flat angles P-C4'-P energy: -21.256
tors. eta vs tors. theta energy: -7.994
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -179.836547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.836547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.721553 (E_RNA)
where:
Base-Base interactions energy: -83.286
where: short stacking energy: -41.054
Base-Backbone interact. energy: -1.513
local terms energy: -104.922928
where:
bonds (distance) C4'-P energy: -32.827
bonds (distance) P-C4' energy: -32.896
flat angles C4'-P-C4' energy: -25.074
flat angles P-C4'-P energy: -18.896
tors. eta vs tors. theta energy: 4.770
Dist. restrs. and SS energy: 9.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -424.859256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.859256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.946979 (E_RNA)
where:
Base-Base interactions energy: -277.634
where: short stacking energy: -132.252
Base-Backbone interact. energy: -0.112
local terms energy: -152.201278
where:
bonds (distance) C4'-P energy: -29.349
bonds (distance) P-C4' energy: -35.637
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -30.246
Dist. restrs. and SS energy: 5.088 (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: 8
Temperature: 0.950000
Total energy: -432.668398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.668398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.764279 (E_RNA)
where:
Base-Base interactions energy: -266.267
where: short stacking energy: -137.813
Base-Backbone interact. energy: -0.142
local terms energy: -171.355171
where:
bonds (distance) C4'-P energy: -36.259
bonds (distance) P-C4' energy: -38.149
flat angles C4'-P-C4' energy: -32.207
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -41.002
Dist. restrs. and SS energy: 5.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -399.384627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.384627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.978377 (E_RNA)
where:
Base-Base interactions energy: -239.857
where: short stacking energy: -128.861
Base-Backbone interact. energy: -0.726
local terms energy: -163.395234
where:
bonds (distance) C4'-P energy: -34.871
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -33.178
flat angles P-C4'-P energy: -27.811
tors. eta vs tors. theta energy: -35.985
Dist. restrs. and SS energy: 4.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -376.576412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.576412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.080013 (E_RNA)
where:
Base-Base interactions energy: -246.942
where: short stacking energy: -106.560
Base-Backbone interact. energy: -0.905
local terms energy: -135.232652
where:
bonds (distance) C4'-P energy: -31.208
bonds (distance) P-C4' energy: -38.730
flat angles C4'-P-C4' energy: -26.169
flat angles P-C4'-P energy: -17.470
tors. eta vs tors. theta energy: -21.656
Dist. restrs. and SS energy: 6.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -313.716405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.716405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.643546 (E_RNA)
where:
Base-Base interactions energy: -180.535
where: short stacking energy: -98.870
Base-Backbone interact. energy: 0.373
local terms energy: -140.553801
where:
bonds (distance) C4'-P energy: -34.937
bonds (distance) P-C4' energy: -34.119
flat angles C4'-P-C4' energy: -30.396
flat angles P-C4'-P energy: -16.072
tors. eta vs tors. theta energy: -25.030
Dist. restrs. and SS energy: 5.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -265.221622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.221622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.973608 (E_RNA)
where:
Base-Base interactions energy: -139.722
where: short stacking energy: -73.340
Base-Backbone interact. energy: -0.501
local terms energy: -132.255958
where:
bonds (distance) C4'-P energy: -33.715
bonds (distance) P-C4' energy: -32.466
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -17.392
tors. eta vs tors. theta energy: -17.450
Dist. restrs. and SS energy: 6.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -316.319132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.319132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.180784 (E_RNA)
where:
Base-Base interactions energy: -196.202
where: short stacking energy: -92.953
Base-Backbone interact. energy: -1.462
local terms energy: -127.486449
where:
bonds (distance) C4'-P energy: -36.334
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -25.393
flat angles P-C4'-P energy: -21.530
tors. eta vs tors. theta energy: -17.238
Dist. restrs. and SS energy: 6.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -178.610286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.610286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.273771 (E_RNA)
where:
Base-Base interactions energy: -81.019
where: short stacking energy: -40.988
Base-Backbone interact. energy: -0.308
local terms energy: -107.946781
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -35.127
flat angles C4'-P-C4' energy: -26.639
flat angles P-C4'-P energy: -19.959
tors. eta vs tors. theta energy: -2.604
Dist. restrs. and SS energy: 10.663 (S_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: -235.841597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.841597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.067324 (E_RNA)
where:
Base-Base interactions energy: -115.039
where: short stacking energy: -63.860
Base-Backbone interact. energy: -1.262
local terms energy: -126.766179
where:
bonds (distance) C4'-P energy: -31.881
bonds (distance) P-C4' energy: -42.962
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -10.607
tors. eta vs tors. theta energy: -9.866
Dist. restrs. and SS energy: 7.226 (S_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: 8
Temperature: 1.350000
Total energy: -176.804111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.804111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.696058 (E_RNA)
where:
Base-Base interactions energy: -79.424
where: short stacking energy: -41.022
Base-Backbone interact. energy: -0.750
local terms energy: -109.521486
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -32.194
flat angles C4'-P-C4' energy: -27.556
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -0.301
Dist. restrs. and SS energy: 12.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -439.921774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.921774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.367925 (E_RNA)
where:
Base-Base interactions energy: -282.837
where: short stacking energy: -140.624
Base-Backbone interact. energy: 1.011
local terms energy: -162.541885
where:
bonds (distance) C4'-P energy: -30.666
bonds (distance) P-C4' energy: -40.387
flat angles C4'-P-C4' energy: -35.036
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -33.499
Dist. restrs. and SS energy: 4.446 (S_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: 9
Temperature: 0.950000
Total energy: -423.247843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.247843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.993222 (E_RNA)
where:
Base-Base interactions energy: -267.150
where: short stacking energy: -143.907
Base-Backbone interact. energy: -1.323
local terms energy: -162.520388
where:
bonds (distance) C4'-P energy: -32.594
bonds (distance) P-C4' energy: -33.092
flat angles C4'-P-C4' energy: -34.744
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -39.288
Dist. restrs. and SS energy: 7.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -393.239484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.239484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.127516 (E_RNA)
where:
Base-Base interactions energy: -255.533
where: short stacking energy: -136.883
Base-Backbone interact. energy: -0.820
local terms energy: -142.774988
where:
bonds (distance) C4'-P energy: -32.391
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -27.921
flat angles P-C4'-P energy: -23.677
tors. eta vs tors. theta energy: -33.828
Dist. restrs. and SS energy: 5.888 (S_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: 9
Temperature: 1.050000
Total energy: -388.990759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.990759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.197687 (E_RNA)
where:
Base-Base interactions energy: -244.446
where: short stacking energy: -119.051
Base-Backbone interact. energy: -1.191
local terms energy: -149.561062
where:
bonds (distance) C4'-P energy: -34.885
bonds (distance) P-C4' energy: -24.621
flat angles C4'-P-C4' energy: -37.563
flat angles P-C4'-P energy: -19.984
tors. eta vs tors. theta energy: -32.507
Dist. restrs. and SS energy: 6.207 (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: 10
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -380.661954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.661954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.939811 (E_RNA)
where:
Base-Base interactions energy: -243.589
where: short stacking energy: -122.750
Base-Backbone interact. energy: -0.642
local terms energy: -147.709519
where:
bonds (distance) C4'-P energy: -25.838
bonds (distance) P-C4' energy: -35.366
flat angles C4'-P-C4' energy: -36.618
flat angles P-C4'-P energy: -17.228
tors. eta vs tors. theta energy: -32.660
Dist. restrs. and SS energy: 11.278 (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: 9
Temperature: 1.150000
Total energy: -336.009778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.009778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.286557 (E_RNA)
where:
Base-Base interactions energy: -205.606
where: short stacking energy: -99.818
Base-Backbone interact. energy: -1.685
local terms energy: -132.996080
where:
bonds (distance) C4'-P energy: -31.182
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -27.876
flat angles P-C4'-P energy: -25.773
tors. eta vs tors. theta energy: -17.404
Dist. restrs. and SS energy: 4.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -263.404534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.404534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.679245 (E_RNA)
where:
Base-Base interactions energy: -148.610
where: short stacking energy: -83.760
Base-Backbone interact. energy: -0.165
local terms energy: -119.903871
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -27.901
flat angles P-C4'-P energy: -16.541
tors. eta vs tors. theta energy: -16.052
Dist. restrs. and SS energy: 5.275 (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: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -240.505964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.505964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.772496 (E_RNA)
where:
Base-Base interactions energy: -131.485
where: short stacking energy: -67.520
Base-Backbone interact. energy: -0.721
local terms energy: -115.566292
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -34.492
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -6.368
Dist. restrs. and SS energy: 7.267 (S_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: 9
Temperature: 1.300000
Total energy: -168.058392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.058392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.040773 (E_RNA)
where:
Base-Base interactions energy: -85.215
where: short stacking energy: -50.235
Base-Backbone interact. energy: 1.049
local terms energy: -100.875604
where:
bonds (distance) C4'-P energy: -35.166
bonds (distance) P-C4' energy: -34.628
flat angles C4'-P-C4' energy: -23.556
flat angles P-C4'-P energy: -4.623
tors. eta vs tors. theta energy: -2.902
Dist. restrs. and SS energy: 16.982 (S_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: 9
Temperature: 1.350000
Total energy: -184.955809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.955809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.587433 (E_RNA)
where:
Base-Base interactions energy: -76.114
where: short stacking energy: -49.083
Base-Backbone interact. energy: -0.579
local terms energy: -115.894341
where:
bonds (distance) C4'-P energy: -32.452
bonds (distance) P-C4' energy: -33.184
flat angles C4'-P-C4' energy: -24.644
flat angles P-C4'-P energy: -17.529
tors. eta vs tors. theta energy: -8.086
Dist. restrs. and SS energy: 7.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -448.155661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.155661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.622435 (E_RNA)
where:
Base-Base interactions energy: -290.175
where: short stacking energy: -138.367
Base-Backbone interact. energy: 0.742
local terms energy: -164.189909
where:
bonds (distance) C4'-P energy: -37.894
bonds (distance) P-C4' energy: -38.399
flat angles C4'-P-C4' energy: -33.565
flat angles P-C4'-P energy: -15.131
tors. eta vs tors. theta energy: -39.200
Dist. restrs. and SS energy: 5.467 (S_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: 10
Temperature: 0.950000
Total energy: -409.920168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.920168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.830727 (E_RNA)
where:
Base-Base interactions energy: -259.458
where: short stacking energy: -134.023
Base-Backbone interact. energy: -0.665
local terms energy: -156.708229
where:
bonds (distance) C4'-P energy: -29.519
bonds (distance) P-C4' energy: -34.806
flat angles C4'-P-C4' energy: -34.101
flat angles P-C4'-P energy: -20.569
tors. eta vs tors. theta energy: -37.713
Dist. restrs. and SS energy: 6.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -432.592013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.592013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.702974 (E_RNA)
where:
Base-Base interactions energy: -279.690
where: short stacking energy: -128.878
Base-Backbone interact. energy: -1.096
local terms energy: -157.916855
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -38.348
flat angles C4'-P-C4' energy: -36.795
flat angles P-C4'-P energy: -21.729
tors. eta vs tors. theta energy: -32.659
Dist. restrs. and SS energy: 6.111 (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: 1
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -405.863649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.863649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.684404 (E_RNA)
where:
Base-Base interactions energy: -267.383
where: short stacking energy: -121.034
Base-Backbone interact. energy: -0.389
local terms energy: -144.365089
where:
bonds (distance) C4'-P energy: -28.991
bonds (distance) P-C4' energy: -35.752
flat angles C4'-P-C4' energy: -32.586
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -27.368
Dist. restrs. and SS energy: 5.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -358.075996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.075996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.866887 (E_RNA)
where:
Base-Base interactions energy: -225.191
where: short stacking energy: -109.103
Base-Backbone interact. energy: -0.439
local terms energy: -141.237147
where:
bonds (distance) C4'-P energy: -27.392
bonds (distance) P-C4' energy: -31.045
flat angles C4'-P-C4' energy: -37.269
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -23.223
Dist. restrs. and SS energy: 8.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -350.928662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.928662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.914361 (E_RNA)
where:
Base-Base interactions energy: -217.295
where: short stacking energy: -101.310
Base-Backbone interact. energy: -0.122
local terms energy: -139.756534
where:
bonds (distance) C4'-P energy: -24.461
bonds (distance) P-C4' energy: -33.837
flat angles C4'-P-C4' energy: -33.588
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -27.188
Dist. restrs. and SS energy: 5.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -312.647292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.647292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.688973 (E_RNA)
where:
Base-Base interactions energy: -181.710
where: short stacking energy: -100.998
Base-Backbone interact. energy: 0.723
local terms energy: -137.702517
where:
bonds (distance) C4'-P energy: -30.617
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -38.508
flat angles P-C4'-P energy: -13.251
tors. eta vs tors. theta energy: -26.053
Dist. restrs. and SS energy: 6.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -224.631108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.631108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.783123 (E_RNA)
where:
Base-Base interactions energy: -135.219
where: short stacking energy: -71.669
Base-Backbone interact. energy: -1.499
local terms energy: -104.065672
where:
bonds (distance) C4'-P energy: -29.242
bonds (distance) P-C4' energy: -33.694
flat angles C4'-P-C4' energy: -22.348
flat angles P-C4'-P energy: -6.381
tors. eta vs tors. theta energy: -12.401
Dist. restrs. and SS energy: 16.152 (S_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: 10
Temperature: 1.300000
Total energy: -187.454967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.454967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.284133 (E_RNA)
where:
Base-Base interactions energy: -84.990
where: short stacking energy: -51.484
Base-Backbone interact. energy: 1.340
local terms energy: -110.633815
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -32.322
flat angles C4'-P-C4' energy: -27.283
flat angles P-C4'-P energy: -16.914
tors. eta vs tors. theta energy: -6.865
Dist. restrs. and SS energy: 6.829 (S_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: 10
Temperature: 1.350000
Total energy: -228.161224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.161224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.972806 (E_RNA)
where:
Base-Base interactions energy: -128.311
where: short stacking energy: -82.082
Base-Backbone interact. energy: 0.323
local terms energy: -109.307466
where:
bonds (distance) C4'-P energy: -23.306
bonds (distance) P-C4' energy: -32.032
flat angles C4'-P-C4' energy: -23.140
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -13.244
Dist. restrs. and SS energy: 5.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.322 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -440.404745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.404745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.609276 (E_RNA)
where:
Base-Base interactions energy: -294.735
where: short stacking energy: -132.419
Base-Backbone interact. energy: -2.931
local terms energy: -147.943141
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -24.307
tors. eta vs tors. theta energy: -32.722
Dist. restrs. and SS energy: 5.205 (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: 6
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -466.589789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.589789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.139383 (E_RNA)
where:
Base-Base interactions energy: -295.888
where: short stacking energy: -146.088
Base-Backbone interact. energy: -3.629
local terms energy: -172.622522
where:
bonds (distance) C4'-P energy: -34.710
bonds (distance) P-C4' energy: -34.862
flat angles C4'-P-C4' energy: -36.215
flat angles P-C4'-P energy: -26.367
tors. eta vs tors. theta energy: -40.468
Dist. restrs. and SS energy: 5.550 (S_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: 11
Temperature: 1.000000
Total energy: -376.953584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.953584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.470696 (E_RNA)
where:
Base-Base interactions energy: -237.182
where: short stacking energy: -121.005
Base-Backbone interact. energy: -0.945
local terms energy: -145.343826
where:
bonds (distance) C4'-P energy: -32.714
bonds (distance) P-C4' energy: -35.568
flat angles C4'-P-C4' energy: -30.683
flat angles P-C4'-P energy: -10.594
tors. eta vs tors. theta energy: -35.786
Dist. restrs. and SS energy: 6.517 (S_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: 11
Temperature: 1.050000
Total energy: -393.350260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.350260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.542877 (E_RNA)
where:
Base-Base interactions energy: -258.338
where: short stacking energy: -132.577
Base-Backbone interact. energy: -0.361
local terms energy: -143.843780
where:
bonds (distance) C4'-P energy: -30.740
bonds (distance) P-C4' energy: -29.960
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -23.782
tors. eta vs tors. theta energy: -29.310
Dist. restrs. and SS energy: 9.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -351.324113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.324113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.900597 (E_RNA)
where:
Base-Base interactions energy: -227.249
where: short stacking energy: -126.833
Base-Backbone interact. energy: -0.783
local terms energy: -129.399311
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -33.325
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -15.327
tors. eta vs tors. theta energy: -29.838
Dist. restrs. and SS energy: 5.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -298.166454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.166454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.854965 (E_RNA)
where:
Base-Base interactions energy: -166.978
where: short stacking energy: -84.766
Base-Backbone interact. energy: -1.001
local terms energy: -135.875990
where:
bonds (distance) C4'-P energy: -31.184
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -29.801
flat angles P-C4'-P energy: -25.737
tors. eta vs tors. theta energy: -19.014
Dist. restrs. and SS energy: 5.689 (S_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: 11
Temperature: 1.200000
Total energy: -323.462043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.462043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.558567 (E_RNA)
where:
Base-Base interactions energy: -183.969
where: short stacking energy: -92.268
Base-Backbone interact. energy: -0.525
local terms energy: -145.063967
where:
bonds (distance) C4'-P energy: -37.521
bonds (distance) P-C4' energy: -33.663
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -25.159
Dist. restrs. and SS energy: 6.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -264.672873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.672873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.957981 (E_RNA)
where:
Base-Base interactions energy: -146.297
where: short stacking energy: -73.172
Base-Backbone interact. energy: -0.345
local terms energy: -131.315959
where:
bonds (distance) C4'-P energy: -33.629
bonds (distance) P-C4' energy: -25.283
flat angles C4'-P-C4' energy: -35.628
flat angles P-C4'-P energy: -18.994
tors. eta vs tors. theta energy: -17.782
Dist. restrs. and SS energy: 13.285 (S_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: 11
Temperature: 1.300000
Total energy: -189.128525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.128525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.082724 (E_RNA)
where:
Base-Base interactions energy: -85.394
where: short stacking energy: -46.970
Base-Backbone interact. energy: -1.126
local terms energy: -110.563275
where:
bonds (distance) C4'-P energy: -31.493
bonds (distance) P-C4' energy: -33.403
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -11.598
tors. eta vs tors. theta energy: -6.560
Dist. restrs. and SS energy: 7.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -233.943260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.943260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.694393 (E_RNA)
where:
Base-Base interactions energy: -123.074
where: short stacking energy: -48.609
Base-Backbone interact. energy: -1.654
local terms energy: -120.690148
where:
bonds (distance) C4'-P energy: -29.235
bonds (distance) P-C4' energy: -37.522
flat angles C4'-P-C4' energy: -25.098
flat angles P-C4'-P energy: -22.347
tors. eta vs tors. theta energy: -6.489
Dist. restrs. and SS energy: 9.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -494.316946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.316946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.021713 (E_RNA)
where:
Base-Base interactions energy: -337.173
where: short stacking energy: -158.075
Base-Backbone interact. energy: -0.220
local terms energy: -163.629151
where:
bonds (distance) C4'-P energy: -28.970
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -34.669
flat angles P-C4'-P energy: -25.147
tors. eta vs tors. theta energy: -44.881
Dist. restrs. and SS energy: 6.705 (S_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: 12
Temperature: 0.950000
Total energy: -433.377481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.377481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.776331 (E_RNA)
where:
Base-Base interactions energy: -294.222
where: short stacking energy: -139.541
Base-Backbone interact. energy: -1.903
local terms energy: -142.651488
where:
bonds (distance) C4'-P energy: -31.193
bonds (distance) P-C4' energy: -35.063
flat angles C4'-P-C4' energy: -26.422
flat angles P-C4'-P energy: -18.246
tors. eta vs tors. theta energy: -31.728
Dist. restrs. and SS energy: 5.399 (S_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: 12
Temperature: 1.000000
Total energy: -378.695981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.695981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.708441 (E_RNA)
where:
Base-Base interactions energy: -236.653
where: short stacking energy: -130.981
Base-Backbone interact. energy: 1.741
local terms energy: -150.797004
where:
bonds (distance) C4'-P energy: -34.918
bonds (distance) P-C4' energy: -35.387
flat angles C4'-P-C4' energy: -33.575
flat angles P-C4'-P energy: -15.630
tors. eta vs tors. theta energy: -31.288
Dist. restrs. and SS energy: 7.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -393.534330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.534330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.869982 (E_RNA)
where:
Base-Base interactions energy: -247.125
where: short stacking energy: -129.854
Base-Backbone interact. energy: -1.368
local terms energy: -152.376990
where:
bonds (distance) C4'-P energy: -30.014
bonds (distance) P-C4' energy: -34.072
flat angles C4'-P-C4' energy: -36.463
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -31.603
Dist. restrs. and SS energy: 7.336 (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: 12
Temperature: 1.100000
Total energy: -362.076760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.076760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.573713 (E_RNA)
where:
Base-Base interactions energy: -230.806
where: short stacking energy: -103.470
Base-Backbone interact. energy: 0.426
local terms energy: -137.193485
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -36.439
flat angles C4'-P-C4' energy: -28.524
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -20.602
Dist. restrs. and SS energy: 5.497 (S_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: 12
Temperature: 1.150000
Total energy: -311.867096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.867096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.804578 (E_RNA)
where:
Base-Base interactions energy: -189.191
where: short stacking energy: -90.171
Base-Backbone interact. energy: 0.740
local terms energy: -128.353613
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -32.823
flat angles C4'-P-C4' energy: -33.247
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -17.833
Dist. restrs. and SS energy: 4.937 (S_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: 12
Temperature: 1.200000
Total energy: -340.821746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.821746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.172362 (E_RNA)
where:
Base-Base interactions energy: -198.969
where: short stacking energy: -111.402
Base-Backbone interact. energy: -1.265
local terms energy: -149.938920
where:
bonds (distance) C4'-P energy: -35.018
bonds (distance) P-C4' energy: -33.187
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -23.413
tors. eta vs tors. theta energy: -28.490
Dist. restrs. and SS energy: 9.351 (S_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: 12
Temperature: 1.250000
Total energy: -259.856727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.856727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.870728 (E_RNA)
where:
Base-Base interactions energy: -170.999
where: short stacking energy: -72.820
Base-Backbone interact. energy: -0.921
local terms energy: -104.593955
where:
bonds (distance) C4'-P energy: -27.279
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -29.515
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -2.665
Dist. restrs. and SS energy: 15.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -224.621065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.621065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.333235 (E_RNA)
where:
Base-Base interactions energy: -120.368
where: short stacking energy: -72.911
Base-Backbone interact. energy: -0.175
local terms energy: -110.790636
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -31.480
flat angles C4'-P-C4' energy: -29.566
flat angles P-C4'-P energy: -15.127
tors. eta vs tors. theta energy: -7.437
Dist. restrs. and SS energy: 6.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -181.865791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.865791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.305503 (E_RNA)
where:
Base-Base interactions energy: -110.869
where: short stacking energy: -47.252
Base-Backbone interact. energy: 0.495
local terms energy: -78.931092
where:
bonds (distance) C4'-P energy: -23.806
bonds (distance) P-C4' energy: -39.939
flat angles C4'-P-C4' energy: -4.711
flat angles P-C4'-P energy: -7.015
tors. eta vs tors. theta energy: -3.459
Dist. restrs. and SS energy: 7.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -506.900907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.900907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.103234 (E_RNA)
where:
Base-Base interactions energy: -335.515
where: short stacking energy: -131.074
Base-Backbone interact. energy: -0.207
local terms energy: -177.381549
where:
bonds (distance) C4'-P energy: -35.149
bonds (distance) P-C4' energy: -36.974
flat angles C4'-P-C4' energy: -35.435
flat angles P-C4'-P energy: -23.135
tors. eta vs tors. theta energy: -46.689
Dist. restrs. and SS energy: 6.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -423.447046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.447046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.245547 (E_RNA)
where:
Base-Base interactions energy: -274.904
where: short stacking energy: -139.546
Base-Backbone interact. energy: -0.557
local terms energy: -153.785421
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -37.170
flat angles C4'-P-C4' energy: -34.961
flat angles P-C4'-P energy: -22.827
tors. eta vs tors. theta energy: -33.625
Dist. restrs. and SS energy: 5.799 (S_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: 13
Temperature: 1.000000
Total energy: -379.139136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.139136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.901008 (E_RNA)
where:
Base-Base interactions energy: -241.996
where: short stacking energy: -128.228
Base-Backbone interact. energy: 2.725
local terms energy: -146.629735
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -31.177
flat angles C4'-P-C4' energy: -28.242
flat angles P-C4'-P energy: -27.126
tors. eta vs tors. theta energy: -31.189
Dist. restrs. and SS energy: 6.762 (S_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: 13
Temperature: 1.050000
Total energy: -375.193590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.193590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.660890 (E_RNA)
where:
Base-Base interactions energy: -224.978
where: short stacking energy: -116.507
Base-Backbone interact. energy: -1.783
local terms energy: -153.730609
where:
bonds (distance) C4'-P energy: -36.453
bonds (distance) P-C4' energy: -38.317
flat angles C4'-P-C4' energy: -31.125
flat angles P-C4'-P energy: -28.726
tors. eta vs tors. theta energy: -19.110
Dist. restrs. and SS energy: 4.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -409.365664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.365664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.450318 (E_RNA)
where:
Base-Base interactions energy: -288.620
where: short stacking energy: -137.740
Base-Backbone interact. energy: -0.738
local terms energy: -129.091692
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -26.426
flat angles C4'-P-C4' energy: -27.516
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -27.385
Dist. restrs. and SS energy: 9.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -347.472327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.472327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.476791 (E_RNA)
where:
Base-Base interactions energy: -213.232
where: short stacking energy: -95.483
Base-Backbone interact. energy: 1.494
local terms energy: -141.738882
where:
bonds (distance) C4'-P energy: -30.130
bonds (distance) P-C4' energy: -35.836
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -25.716
Dist. restrs. and SS energy: 6.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -301.752491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.752491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.977563 (E_RNA)
where:
Base-Base interactions energy: -180.148
where: short stacking energy: -93.607
Base-Backbone interact. energy: 0.531
local terms energy: -127.361409
where:
bonds (distance) C4'-P energy: -34.316
bonds (distance) P-C4' energy: -32.730
flat angles C4'-P-C4' energy: -28.008
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -12.917
Dist. restrs. and SS energy: 5.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -263.831536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.831536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.763644 (E_RNA)
where:
Base-Base interactions energy: -166.300
where: short stacking energy: -77.193
Base-Backbone interact. energy: 1.149
local terms energy: -108.612797
where:
bonds (distance) C4'-P energy: -22.336
bonds (distance) P-C4' energy: -31.468
flat angles C4'-P-C4' energy: -26.443
flat angles P-C4'-P energy: -17.871
tors. eta vs tors. theta energy: -10.495
Dist. restrs. and SS energy: 9.932 (S_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: 13
Temperature: 1.300000
Total energy: -242.345640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.345640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.161201 (E_RNA)
where:
Base-Base interactions energy: -143.055
where: short stacking energy: -72.399
Base-Backbone interact. energy: -0.796
local terms energy: -105.310716
where:
bonds (distance) C4'-P energy: -27.032
bonds (distance) P-C4' energy: -23.623
flat angles C4'-P-C4' energy: -24.661
flat angles P-C4'-P energy: -20.109
tors. eta vs tors. theta energy: -9.886
Dist. restrs. and SS energy: 6.816 (S_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: 13
Temperature: 1.350000
Total energy: -154.984969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.984969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.186009 (E_RNA)
where:
Base-Base interactions energy: -69.304
where: short stacking energy: -51.000
Base-Backbone interact. energy: 1.751
local terms energy: -96.632306
where:
bonds (distance) C4'-P energy: -31.919
bonds (distance) P-C4' energy: -32.321
flat angles C4'-P-C4' energy: -20.991
flat angles P-C4'-P energy: -14.853
tors. eta vs tors. theta energy: 3.451
Dist. restrs. and SS energy: 9.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -502.253168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.253168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.130017 (E_RNA)
where:
Base-Base interactions energy: -331.311
where: short stacking energy: -158.972
Base-Backbone interact. energy: 0.058
local terms energy: -176.877054
where:
bonds (distance) C4'-P energy: -30.939
bonds (distance) P-C4' energy: -34.558
flat angles C4'-P-C4' energy: -34.042
flat angles P-C4'-P energy: -32.536
tors. eta vs tors. theta energy: -44.802
Dist. restrs. and SS energy: 5.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -412.930572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.930572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.065860 (E_RNA)
where:
Base-Base interactions energy: -261.216
where: short stacking energy: -137.946
Base-Backbone interact. energy: -1.187
local terms energy: -156.662625
where:
bonds (distance) C4'-P energy: -25.205
bonds (distance) P-C4' energy: -33.854
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -28.791
tors. eta vs tors. theta energy: -35.747
Dist. restrs. and SS energy: 6.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -432.851403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.851403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.325079 (E_RNA)
where:
Base-Base interactions energy: -285.689
where: short stacking energy: -138.270
Base-Backbone interact. energy: -0.708
local terms energy: -152.169919
where:
bonds (distance) C4'-P energy: -36.615
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -34.965
flat angles P-C4'-P energy: -14.348
tors. eta vs tors. theta energy: -37.135
Dist. restrs. and SS energy: 5.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -360.071929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.071929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.006717 (E_RNA)
where:
Base-Base interactions energy: -224.807
where: short stacking energy: -118.922
Base-Backbone interact. energy: -0.818
local terms energy: -142.381868
where:
bonds (distance) C4'-P energy: -22.343
bonds (distance) P-C4' energy: -31.797
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -33.048
Dist. restrs. and SS energy: 7.935 (S_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: 14
Temperature: 1.100000
Total energy: -393.157966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.157966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.437824 (E_RNA)
where:
Base-Base interactions energy: -261.949
where: short stacking energy: -119.457
Base-Backbone interact. energy: -0.190
local terms energy: -138.298564
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -34.010
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -23.660
tors. eta vs tors. theta energy: -24.943
Dist. restrs. and SS energy: 7.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -349.555941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.555941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.586076 (E_RNA)
where:
Base-Base interactions energy: -223.513
where: short stacking energy: -105.205
Base-Backbone interact. energy: -0.989
local terms energy: -131.083805
where:
bonds (distance) C4'-P energy: -27.582
bonds (distance) P-C4' energy: -30.380
flat angles C4'-P-C4' energy: -26.125
flat angles P-C4'-P energy: -17.471
tors. eta vs tors. theta energy: -29.525
Dist. restrs. and SS energy: 6.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -281.060164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.060164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.044991 (E_RNA)
where:
Base-Base interactions energy: -168.379
where: short stacking energy: -82.510
Base-Backbone interact. energy: -0.523
local terms energy: -117.142994
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -33.396
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -12.754
tors. eta vs tors. theta energy: -10.763
Dist. restrs. and SS energy: 4.985 (S_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: 14
Temperature: 1.250000
Total energy: -269.472896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.472896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.048279 (E_RNA)
where:
Base-Base interactions energy: -179.740
where: short stacking energy: -93.561
Base-Backbone interact. energy: -0.089
local terms energy: -101.219673
where:
bonds (distance) C4'-P energy: -28.025
bonds (distance) P-C4' energy: -30.371
flat angles C4'-P-C4' energy: -18.429
flat angles P-C4'-P energy: -7.857
tors. eta vs tors. theta energy: -16.538
Dist. restrs. and SS energy: 11.575 (S_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: 14
Temperature: 1.300000
Total energy: -146.857839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.857839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.498309 (E_RNA)
where:
Base-Base interactions energy: -74.904
where: short stacking energy: -44.721
Base-Backbone interact. energy: -1.385
local terms energy: -81.209469
where:
bonds (distance) C4'-P energy: -18.006
bonds (distance) P-C4' energy: -21.642
flat angles C4'-P-C4' energy: -23.529
flat angles P-C4'-P energy: -17.836
tors. eta vs tors. theta energy: -0.197
Dist. restrs. and SS energy: 10.640 (S_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: 14
Temperature: 1.350000
Total energy: -227.041026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.041026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.922395 (E_RNA)
where:
Base-Base interactions energy: -128.579
where: short stacking energy: -73.526
Base-Backbone interact. energy: -0.022
local terms energy: -109.321994
where:
bonds (distance) C4'-P energy: -29.650
bonds (distance) P-C4' energy: -27.396
flat angles C4'-P-C4' energy: -29.737
flat angles P-C4'-P energy: -10.032
tors. eta vs tors. theta energy: -12.508
Dist. restrs. and SS energy: 10.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -504.621341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.621341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.736010 (E_RNA)
where:
Base-Base interactions energy: -340.352
where: short stacking energy: -151.621
Base-Backbone interact. energy: 0.139
local terms energy: -170.523739
where:
bonds (distance) C4'-P energy: -29.984
bonds (distance) P-C4' energy: -36.897
flat angles C4'-P-C4' energy: -34.475
flat angles P-C4'-P energy: -28.563
tors. eta vs tors. theta energy: -40.606
Dist. restrs. and SS energy: 6.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -465.317796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.317796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.465859 (E_RNA)
where:
Base-Base interactions energy: -321.087
where: short stacking energy: -132.475
Base-Backbone interact. energy: 0.062
local terms energy: -149.440755
where:
bonds (distance) C4'-P energy: -32.667
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -15.392
tors. eta vs tors. theta energy: -36.299
Dist. restrs. and SS energy: 5.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -401.939702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.939702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.149472 (E_RNA)
where:
Base-Base interactions energy: -248.301
where: short stacking energy: -134.601
Base-Backbone interact. energy: 0.007
local terms energy: -158.855393
where:
bonds (distance) C4'-P energy: -34.817
bonds (distance) P-C4' energy: -39.778
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -20.864
tors. eta vs tors. theta energy: -33.819
Dist. restrs. and SS energy: 5.210 (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: 10
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -366.315162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.315162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.849230 (E_RNA)
where:
Base-Base interactions energy: -229.668
where: short stacking energy: -121.803
Base-Backbone interact. energy: -0.768
local terms energy: -143.413825
where:
bonds (distance) C4'-P energy: -30.528
bonds (distance) P-C4' energy: -33.235
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -23.721
tors. eta vs tors. theta energy: -25.117
Dist. restrs. and SS energy: 7.534 (S_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: 15
Temperature: 1.100000
Total energy: -357.621752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.621752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.440704 (E_RNA)
where:
Base-Base interactions energy: -211.336
where: short stacking energy: -101.937
Base-Backbone interact. energy: -0.718
local terms energy: -153.386687
where:
bonds (distance) C4'-P energy: -36.907
bonds (distance) P-C4' energy: -36.798
flat angles C4'-P-C4' energy: -33.483
flat angles P-C4'-P energy: -21.206
tors. eta vs tors. theta energy: -24.993
Dist. restrs. and SS energy: 7.819 (S_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: 15
Temperature: 1.150000
Total energy: -343.339987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.339987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.447855 (E_RNA)
where:
Base-Base interactions energy: -221.059
where: short stacking energy: -93.376
Base-Backbone interact. energy: -0.444
local terms energy: -127.945440
where:
bonds (distance) C4'-P energy: -30.547
bonds (distance) P-C4' energy: -24.849
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -22.726
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -278.450982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.450982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.204414 (E_RNA)
where:
Base-Base interactions energy: -147.403
where: short stacking energy: -66.981
Base-Backbone interact. energy: -1.240
local terms energy: -138.561183
where:
bonds (distance) C4'-P energy: -34.447
bonds (distance) P-C4' energy: -32.649
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -18.035
Dist. restrs. and SS energy: 8.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -270.249689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.249689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.763084 (E_RNA)
where:
Base-Base interactions energy: -166.002
where: short stacking energy: -77.496
Base-Backbone interact. energy: -1.068
local terms energy: -111.693270
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -30.930
flat angles C4'-P-C4' energy: -27.523
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -5.197
Dist. restrs. and SS energy: 8.513 (S_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: 15
Temperature: 1.300000
Total energy: -159.557832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.557832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.225876 (E_RNA)
where:
Base-Base interactions energy: -70.963
where: short stacking energy: -35.825
Base-Backbone interact. energy: 0.797
local terms energy: -102.425794
where:
bonds (distance) C4'-P energy: -29.876
bonds (distance) P-C4' energy: -31.364
flat angles C4'-P-C4' energy: -23.307
flat angles P-C4'-P energy: -10.103
tors. eta vs tors. theta energy: -7.777
Dist. restrs. and SS energy: 12.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -257.621103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.621103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.215223 (E_RNA)
where:
Base-Base interactions energy: -157.064
where: short stacking energy: -68.355
Base-Backbone interact. energy: 0.554
local terms energy: -111.704725
where:
bonds (distance) C4'-P energy: -24.636
bonds (distance) P-C4' energy: -30.925
flat angles C4'-P-C4' energy: -24.545
flat angles P-C4'-P energy: -19.247
tors. eta vs tors. theta energy: -12.352
Dist. restrs. and SS energy: 10.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -495.398793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.398793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.274417 (E_RNA)
where:
Base-Base interactions energy: -334.330
where: short stacking energy: -143.492
Base-Backbone interact. energy: -0.423
local terms energy: -166.520877
where:
bonds (distance) C4'-P energy: -31.535
bonds (distance) P-C4' energy: -39.317
flat angles C4'-P-C4' energy: -37.278
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -38.535
Dist. restrs. and SS energy: 5.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -477.409476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.409476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.645951 (E_RNA)
where:
Base-Base interactions energy: -331.735
where: short stacking energy: -141.199
Base-Backbone interact. energy: 1.133
local terms energy: -152.044045
where:
bonds (distance) C4'-P energy: -30.756
bonds (distance) P-C4' energy: -31.909
flat angles C4'-P-C4' energy: -35.025
flat angles P-C4'-P energy: -19.958
tors. eta vs tors. theta energy: -34.395
Dist. restrs. and SS energy: 5.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -384.511634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.511634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.507368 (E_RNA)
where:
Base-Base interactions energy: -239.359
where: short stacking energy: -110.935
Base-Backbone interact. energy: -0.576
local terms energy: -149.572076
where:
bonds (distance) C4'-P energy: -23.854
bonds (distance) P-C4' energy: -41.181
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -30.902
Dist. restrs. and SS energy: 4.996 (S_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: 16
Temperature: 1.050000
Total energy: -400.199556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.199556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.367374 (E_RNA)
where:
Base-Base interactions energy: -255.224
where: short stacking energy: -126.850
Base-Backbone interact. energy: 0.598
local terms energy: -152.741546
where:
bonds (distance) C4'-P energy: -28.555
bonds (distance) P-C4' energy: -31.193
flat angles C4'-P-C4' energy: -30.295
flat angles P-C4'-P energy: -25.071
tors. eta vs tors. theta energy: -37.628
Dist. restrs. and SS energy: 7.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -392.990811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.990811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.199705 (E_RNA)
where:
Base-Base interactions energy: -241.549
where: short stacking energy: -121.470
Base-Backbone interact. energy: -0.476
local terms energy: -156.883386
where:
bonds (distance) C4'-P energy: -27.611
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -38.061
flat angles P-C4'-P energy: -25.634
tors. eta vs tors. theta energy: -37.237
Dist. restrs. and SS energy: 5.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -339.735056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.735056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.015380 (E_RNA)
where:
Base-Base interactions energy: -219.743
where: short stacking energy: -94.962
Base-Backbone interact. energy: 1.532
local terms energy: -130.805087
where:
bonds (distance) C4'-P energy: -30.918
bonds (distance) P-C4' energy: -30.494
flat angles C4'-P-C4' energy: -35.287
flat angles P-C4'-P energy: -16.225
tors. eta vs tors. theta energy: -17.881
Dist. restrs. and SS energy: 9.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -304.834562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.834562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.713818 (E_RNA)
where:
Base-Base interactions energy: -189.288
where: short stacking energy: -94.361
Base-Backbone interact. energy: -1.554
local terms energy: -119.871741
where:
bonds (distance) C4'-P energy: -28.857
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -25.503
flat angles P-C4'-P energy: -13.380
tors. eta vs tors. theta energy: -18.938
Dist. restrs. and SS energy: 5.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -284.232196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.232196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.651561 (E_RNA)
where:
Base-Base interactions energy: -207.185
where: short stacking energy: -85.363
Base-Backbone interact. energy: -1.564
local terms energy: -92.902777
where:
bonds (distance) C4'-P energy: -9.928
bonds (distance) P-C4' energy: -24.321
flat angles C4'-P-C4' energy: -24.413
flat angles P-C4'-P energy: -19.723
tors. eta vs tors. theta energy: -14.517
Dist. restrs. and SS energy: 17.419 (S_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: 16
Temperature: 1.300000
Total energy: -246.285798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.285798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.442477 (E_RNA)
where:
Base-Base interactions energy: -154.945
where: short stacking energy: -67.237
Base-Backbone interact. energy: -0.300
local terms energy: -100.098682
where:
bonds (distance) C4'-P energy: -27.512
bonds (distance) P-C4' energy: -24.671
flat angles C4'-P-C4' energy: -26.912
flat angles P-C4'-P energy: -8.013
tors. eta vs tors. theta energy: -12.990
Dist. restrs. and SS energy: 7.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -167.941040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.941040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.615354 (E_RNA)
where:
Base-Base interactions energy: -87.346
where: short stacking energy: -55.992
Base-Backbone interact. energy: -0.743
local terms energy: -92.526753
where:
bonds (distance) C4'-P energy: -22.518
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -27.174
flat angles P-C4'-P energy: -5.922
tors. eta vs tors. theta energy: -8.889
Dist. restrs. and SS energy: 12.674 (S_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: 17
Temperature: 0.900000
Total energy: -515.153838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.153838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.591792 (E_RNA)
where:
Base-Base interactions energy: -356.501
where: short stacking energy: -136.093
Base-Backbone interact. energy: -1.497
local terms energy: -163.593833
where:
bonds (distance) C4'-P energy: -25.864
bonds (distance) P-C4' energy: -35.868
flat angles C4'-P-C4' energy: -37.811
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -40.399
Dist. restrs. and SS energy: 6.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -492.059337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.059337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.094540 (E_RNA)
where:
Base-Base interactions energy: -319.154
where: short stacking energy: -134.222
Base-Backbone interact. energy: 1.160
local terms energy: -179.100587
where:
bonds (distance) C4'-P energy: -36.253
bonds (distance) P-C4' energy: -37.401
flat angles C4'-P-C4' energy: -40.780
flat angles P-C4'-P energy: -26.808
tors. eta vs tors. theta energy: -37.859
Dist. restrs. and SS energy: 5.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -386.319237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.319237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.723233 (E_RNA)
where:
Base-Base interactions energy: -237.530
where: short stacking energy: -103.835
Base-Backbone interact. energy: -0.831
local terms energy: -153.361363
where:
bonds (distance) C4'-P energy: -36.075
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -30.831
Dist. restrs. and SS energy: 5.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -414.045993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.045993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.650621 (E_RNA)
where:
Base-Base interactions energy: -262.673
where: short stacking energy: -141.061
Base-Backbone interact. energy: 0.003
local terms energy: -157.161784
where:
bonds (distance) C4'-P energy: -32.715
bonds (distance) P-C4' energy: -31.156
flat angles C4'-P-C4' energy: -29.541
flat angles P-C4'-P energy: -19.835
tors. eta vs tors. theta energy: -43.915
Dist. restrs. and SS energy: 5.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -381.508658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.508658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.505364 (E_RNA)
where:
Base-Base interactions energy: -245.467
where: short stacking energy: -108.779
Base-Backbone interact. energy: -1.423
local terms energy: -142.615314
where:
bonds (distance) C4'-P energy: -33.640
bonds (distance) P-C4' energy: -27.692
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -25.880
tors. eta vs tors. theta energy: -24.515
Dist. restrs. and SS energy: 7.997 (S_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: 17
Temperature: 1.150000
Total energy: -374.697097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.697097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.855913 (E_RNA)
where:
Base-Base interactions energy: -260.138
where: short stacking energy: -112.628
Base-Backbone interact. energy: 0.689
local terms energy: -122.406573
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -25.774
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -18.255
tors. eta vs tors. theta energy: -19.097
Dist. restrs. and SS energy: 7.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -345.064178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.064178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.448761 (E_RNA)
where:
Base-Base interactions energy: -205.300
where: short stacking energy: -105.239
Base-Backbone interact. energy: -0.033
local terms energy: -145.115861
where:
bonds (distance) C4'-P energy: -34.809
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -30.464
flat angles P-C4'-P energy: -18.642
tors. eta vs tors. theta energy: -31.577
Dist. restrs. and SS energy: 5.385 (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: 4
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -343.013070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.013070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.427304 (E_RNA)
where:
Base-Base interactions energy: -233.829
where: short stacking energy: -90.802
Base-Backbone interact. energy: -0.810
local terms energy: -117.788861
where:
bonds (distance) C4'-P energy: -26.199
bonds (distance) P-C4' energy: -30.769
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -17.607
tors. eta vs tors. theta energy: -13.755
Dist. restrs. and SS energy: 9.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -267.608435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.608435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.502065 (E_RNA)
where:
Base-Base interactions energy: -180.716
where: short stacking energy: -88.476
Base-Backbone interact. energy: 0.450
local terms energy: -93.235666
where:
bonds (distance) C4'-P energy: -17.063
bonds (distance) P-C4' energy: -20.729
flat angles C4'-P-C4' energy: -30.627
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -10.262
Dist. restrs. and SS energy: 5.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -145.606188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.606188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.867404 (E_RNA)
where:
Base-Base interactions energy: -66.840
where: short stacking energy: -42.929
Base-Backbone interact. energy: -0.654
local terms energy: -93.373593
where:
bonds (distance) C4'-P energy: -35.199
bonds (distance) P-C4' energy: -24.097
flat angles C4'-P-C4' energy: -30.679
flat angles P-C4'-P energy: -2.245
tors. eta vs tors. theta energy: -1.154
Dist. restrs. and SS energy: 15.261 (S_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: 18
Temperature: 0.900000
Total energy: -522.412584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.412584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.897655 (E_RNA)
where:
Base-Base interactions energy: -361.430
where: short stacking energy: -156.387
Base-Backbone interact. energy: -0.040
local terms energy: -167.427573
where:
bonds (distance) C4'-P energy: -31.825
bonds (distance) P-C4' energy: -35.033
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -28.147
tors. eta vs tors. theta energy: -41.817
Dist. restrs. and SS energy: 6.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -501.919969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.919969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.052570 (E_RNA)
where:
Base-Base interactions energy: -333.230
where: short stacking energy: -122.736
Base-Backbone interact. energy: -0.430
local terms energy: -174.392827
where:
bonds (distance) C4'-P energy: -38.286
bonds (distance) P-C4' energy: -40.506
flat angles C4'-P-C4' energy: -35.548
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -38.661
Dist. restrs. and SS energy: 6.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -449.493012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.493012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.467326 (E_RNA)
where:
Base-Base interactions energy: -291.761
where: short stacking energy: -139.107
Base-Backbone interact. energy: -0.324
local terms energy: -162.382519
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -32.534
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -25.524
tors. eta vs tors. theta energy: -39.117
Dist. restrs. and SS energy: 4.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -367.901809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.901809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.248936 (E_RNA)
where:
Base-Base interactions energy: -226.472
where: short stacking energy: -105.029
Base-Backbone interact. energy: -1.508
local terms energy: -145.269163
where:
bonds (distance) C4'-P energy: -28.787
bonds (distance) P-C4' energy: -31.235
flat angles C4'-P-C4' energy: -41.472
flat angles P-C4'-P energy: -18.835
tors. eta vs tors. theta energy: -24.940
Dist. restrs. and SS energy: 5.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -370.740058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.740058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.899050 (E_RNA)
where:
Base-Base interactions energy: -234.965
where: short stacking energy: -130.417
Base-Backbone interact. energy: 0.153
local terms energy: -145.086940
where:
bonds (distance) C4'-P energy: -32.609
bonds (distance) P-C4' energy: -37.560
flat angles C4'-P-C4' energy: -21.931
flat angles P-C4'-P energy: -18.805
tors. eta vs tors. theta energy: -34.183
Dist. restrs. and SS energy: 9.159 (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: 10
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -355.363532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.363532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.208103 (E_RNA)
where:
Base-Base interactions energy: -226.862
where: short stacking energy: -106.161
Base-Backbone interact. energy: 0.167
local terms energy: -136.512876
where:
bonds (distance) C4'-P energy: -30.205
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -28.913
flat angles P-C4'-P energy: -22.616
tors. eta vs tors. theta energy: -26.093
Dist. restrs. and SS energy: 7.845 (S_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: -315.790778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.790778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.354498 (E_RNA)
where:
Base-Base interactions energy: -183.645
where: short stacking energy: -91.393
Base-Backbone interact. energy: -0.085
local terms energy: -138.624815
where:
bonds (distance) C4'-P energy: -32.980
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -29.801
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -22.471
Dist. restrs. and SS energy: 6.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -319.375588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.375588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.462633 (E_RNA)
where:
Base-Base interactions energy: -203.710
where: short stacking energy: -93.317
Base-Backbone interact. energy: 1.640
local terms energy: -131.392680
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -28.854
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -22.378
tors. eta vs tors. theta energy: -22.719
Dist. restrs. and SS energy: 14.087 (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: 5
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -259.686673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.686673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.031613 (E_RNA)
where:
Base-Base interactions energy: -134.213
where: short stacking energy: -66.598
Base-Backbone interact. energy: 3.674
local terms energy: -135.548984
where:
bonds (distance) C4'-P energy: -30.034
bonds (distance) P-C4' energy: -32.759
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -15.548
Dist. restrs. and SS energy: 5.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -219.574751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.574751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.968071 (E_RNA)
where:
Base-Base interactions energy: -119.344
where: short stacking energy: -61.237
Base-Backbone interact. energy: -0.200
local terms energy: -109.424763
where:
bonds (distance) C4'-P energy: -26.121
bonds (distance) P-C4' energy: -28.879
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -19.292
tors. eta vs tors. theta energy: -5.129
Dist. restrs. and SS energy: 9.393 (S_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: 19
Temperature: 0.900000
Total energy: -527.870073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.870073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.640392 (E_RNA)
where:
Base-Base interactions energy: -354.795
where: short stacking energy: -146.895
Base-Backbone interact. energy: -0.188
local terms energy: -177.657251
where:
bonds (distance) C4'-P energy: -29.436
bonds (distance) P-C4' energy: -43.350
flat angles C4'-P-C4' energy: -34.761
flat angles P-C4'-P energy: -27.160
tors. eta vs tors. theta energy: -42.950
Dist. restrs. and SS energy: 4.770 (S_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: 19
Temperature: 0.950000
Total energy: -466.410196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.410196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.003672 (E_RNA)
where:
Base-Base interactions energy: -304.721
where: short stacking energy: -134.120
Base-Backbone interact. energy: -0.012
local terms energy: -168.270635
where:
bonds (distance) C4'-P energy: -32.271
bonds (distance) P-C4' energy: -34.247
flat angles C4'-P-C4' energy: -32.714
flat angles P-C4'-P energy: -27.060
tors. eta vs tors. theta energy: -41.979
Dist. restrs. and SS energy: 6.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -474.915033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.915033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.242431 (E_RNA)
where:
Base-Base interactions energy: -323.668
where: short stacking energy: -141.822
Base-Backbone interact. energy: 1.982
local terms energy: -159.066384
where:
bonds (distance) C4'-P energy: -32.089
bonds (distance) P-C4' energy: -33.460
flat angles C4'-P-C4' energy: -30.700
flat angles P-C4'-P energy: -26.073
tors. eta vs tors. theta energy: -36.745
Dist. restrs. and SS energy: 5.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -446.012975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.012975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.580705 (E_RNA)
where:
Base-Base interactions energy: -285.448
where: short stacking energy: -138.846
Base-Backbone interact. energy: 0.554
local terms energy: -168.686119
where:
bonds (distance) C4'-P energy: -33.925
bonds (distance) P-C4' energy: -30.519
flat angles C4'-P-C4' energy: -35.842
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -45.764
Dist. restrs. and SS energy: 7.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -362.291729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.291729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.072376 (E_RNA)
where:
Base-Base interactions energy: -219.249
where: short stacking energy: -117.025
Base-Backbone interact. energy: -0.551
local terms energy: -148.272099
where:
bonds (distance) C4'-P energy: -37.402
bonds (distance) P-C4' energy: -31.074
flat angles C4'-P-C4' energy: -26.581
flat angles P-C4'-P energy: -23.824
tors. eta vs tors. theta energy: -29.390
Dist. restrs. and SS energy: 5.781 (S_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: 19
Temperature: 1.150000
Total energy: -328.548186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.548186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.224312 (E_RNA)
where:
Base-Base interactions energy: -205.687
where: short stacking energy: -114.172
Base-Backbone interact. energy: -1.097
local terms energy: -130.440550
where:
bonds (distance) C4'-P energy: -24.140
bonds (distance) P-C4' energy: -19.643
flat angles C4'-P-C4' energy: -35.301
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -27.977
Dist. restrs. and SS energy: 8.676 (S_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: 19
Temperature: 1.200000
Total energy: -315.806363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.806363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.039718 (E_RNA)
where:
Base-Base interactions energy: -191.606
where: short stacking energy: -91.875
Base-Backbone interact. energy: 0.362
local terms energy: -128.795663
where:
bonds (distance) C4'-P energy: -26.070
bonds (distance) P-C4' energy: -34.780
flat angles C4'-P-C4' energy: -25.572
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -20.091
Dist. restrs. and SS energy: 4.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -348.721967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.721967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.766675 (E_RNA)
where:
Base-Base interactions energy: -238.411
where: short stacking energy: -104.219
Base-Backbone interact. energy: -0.614
local terms energy: -117.741893
where:
bonds (distance) C4'-P energy: -25.810
bonds (distance) P-C4' energy: -30.128
flat angles C4'-P-C4' energy: -23.633
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -20.787
Dist. restrs. and SS energy: 8.045 (S_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: 19
Temperature: 1.300000
Total energy: -281.718627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.718627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.524980 (E_RNA)
where:
Base-Base interactions energy: -166.022
where: short stacking energy: -82.611
Base-Backbone interact. energy: -0.739
local terms energy: -120.763958
where:
bonds (distance) C4'-P energy: -32.892
bonds (distance) P-C4' energy: -31.730
flat angles C4'-P-C4' energy: -22.956
flat angles P-C4'-P energy: -17.141
tors. eta vs tors. theta energy: -16.045
Dist. restrs. and SS energy: 5.806 (S_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: 19
Temperature: 1.350000
Total energy: -186.537778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.537778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.422229 (E_RNA)
where:
Base-Base interactions energy: -100.225
where: short stacking energy: -58.561
Base-Backbone interact. energy: -1.293
local terms energy: -89.904480
where:
bonds (distance) C4'-P energy: -24.860
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -20.810
flat angles P-C4'-P energy: -17.218
tors. eta vs tors. theta energy: 0.966
Dist. restrs. and SS energy: 4.884 (S_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: 20
Temperature: 0.900000
Total energy: -533.366421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.366421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.128067 (E_RNA)
where:
Base-Base interactions energy: -376.781
where: short stacking energy: -150.681
Base-Backbone interact. energy: -0.768
local terms energy: -161.578790
where:
bonds (distance) C4'-P energy: -33.234
bonds (distance) P-C4' energy: -28.474
flat angles C4'-P-C4' energy: -38.138
flat angles P-C4'-P energy: -18.108
tors. eta vs tors. theta energy: -43.626
Dist. restrs. and SS energy: 5.762 (S_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: 20
Temperature: 0.950000
Total energy: -477.605965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.605965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.590579 (E_RNA)
where:
Base-Base interactions energy: -309.345
where: short stacking energy: -148.650
Base-Backbone interact. energy: -0.182
local terms energy: -174.062937
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -35.733
flat angles C4'-P-C4' energy: -35.353
flat angles P-C4'-P energy: -28.028
tors. eta vs tors. theta energy: -44.751
Dist. restrs. and SS energy: 5.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -480.682440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.682440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.004528 (E_RNA)
where:
Base-Base interactions energy: -327.277
where: short stacking energy: -145.190
Base-Backbone interact. energy: -0.288
local terms energy: -159.649218
where:
bonds (distance) C4'-P energy: -25.917
bonds (distance) P-C4' energy: -35.755
flat angles C4'-P-C4' energy: -27.573
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -46.565
Dist. restrs. and SS energy: 5.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -423.212434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.212434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.441856 (E_RNA)
where:
Base-Base interactions energy: -275.807
where: short stacking energy: -134.109
Base-Backbone interact. energy: -0.195
local terms energy: -154.439970
where:
bonds (distance) C4'-P energy: -22.583
bonds (distance) P-C4' energy: -37.104
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -27.773
tors. eta vs tors. theta energy: -34.622
Dist. restrs. and SS energy: 7.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -344.948064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.948064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.077855 (E_RNA)
where:
Base-Base interactions energy: -205.914
where: short stacking energy: -97.343
Base-Backbone interact. energy: -1.367
local terms energy: -144.796833
where:
bonds (distance) C4'-P energy: -29.241
bonds (distance) P-C4' energy: -31.601
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -26.743
tors. eta vs tors. theta energy: -24.684
Dist. restrs. and SS energy: 7.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -368.748339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.748339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.820044 (E_RNA)
where:
Base-Base interactions energy: -245.096
where: short stacking energy: -116.364
Base-Backbone interact. energy: -0.577
local terms energy: -131.147314
where:
bonds (distance) C4'-P energy: -20.153
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -33.749
flat angles P-C4'-P energy: -15.630
tors. eta vs tors. theta energy: -32.080
Dist. restrs. and SS energy: 8.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -369.752441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.752441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.075646 (E_RNA)
where:
Base-Base interactions energy: -249.638
where: short stacking energy: -106.253
Base-Backbone interact. energy: -0.457
local terms energy: -128.980586
where:
bonds (distance) C4'-P energy: -29.352
bonds (distance) P-C4' energy: -24.859
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -19.136
tors. eta vs tors. theta energy: -25.652
Dist. restrs. and SS energy: 9.323 (S_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: 20
Temperature: 1.250000
Total energy: -282.700494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.700494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.367693 (E_RNA)
where:
Base-Base interactions energy: -167.369
where: short stacking energy: -75.600
Base-Backbone interact. energy: -0.054
local terms energy: -119.944559
where:
bonds (distance) C4'-P energy: -24.967
bonds (distance) P-C4' energy: -32.794
flat angles C4'-P-C4' energy: -32.423
flat angles P-C4'-P energy: -21.273
tors. eta vs tors. theta energy: -8.487
Dist. restrs. and SS energy: 4.667 (S_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: 20
Temperature: 1.300000
Total energy: -276.346279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.346279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.341225 (E_RNA)
where:
Base-Base interactions energy: -168.933
where: short stacking energy: -81.761
Base-Backbone interact. energy: -0.525
local terms energy: -112.883279
where:
bonds (distance) C4'-P energy: -16.228
bonds (distance) P-C4' energy: -29.459
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -14.338
Dist. restrs. and SS energy: 5.995 (S_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: 20
Temperature: 1.350000
Total energy: -205.022461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.022461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.422636 (E_RNA)
where:
Base-Base interactions energy: -94.204
where: short stacking energy: -49.119
Base-Backbone interact. energy: 0.593
local terms energy: -118.171102
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -33.900
flat angles C4'-P-C4' energy: -35.089
flat angles P-C4'-P energy: -15.735
tors. eta vs tors. theta energy: -9.184
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -540.218411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.218411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.296026 (E_RNA)
where:
Base-Base interactions energy: -370.101
where: short stacking energy: -155.714
Base-Backbone interact. energy: -0.995
local terms energy: -175.199746
where:
bonds (distance) C4'-P energy: -31.888
bonds (distance) P-C4' energy: -38.371
flat angles C4'-P-C4' energy: -35.849
flat angles P-C4'-P energy: -24.755
tors. eta vs tors. theta energy: -44.337
Dist. restrs. and SS energy: 6.078 (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: 6
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -494.583787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.583787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.218260 (E_RNA)
where:
Base-Base interactions energy: -324.765
where: short stacking energy: -144.084
Base-Backbone interact. energy: -0.601
local terms energy: -174.075390
where:
bonds (distance) C4'-P energy: -34.823
bonds (distance) P-C4' energy: -39.443
flat angles C4'-P-C4' energy: -36.143
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -42.212
Dist. restrs. and SS energy: 4.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -469.862429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.862429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.173835 (E_RNA)
where:
Base-Base interactions energy: -303.898
where: short stacking energy: -140.099
Base-Backbone interact. energy: -1.057
local terms energy: -172.218507
where:
bonds (distance) C4'-P energy: -34.765
bonds (distance) P-C4' energy: -33.072
flat angles C4'-P-C4' energy: -32.911
flat angles P-C4'-P energy: -28.855
tors. eta vs tors. theta energy: -42.616
Dist. restrs. and SS energy: 7.311 (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: 3
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -425.714054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.714054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.783289 (E_RNA)
where:
Base-Base interactions energy: -281.149
where: short stacking energy: -143.816
Base-Backbone interact. energy: -0.377
local terms energy: -151.257118
where:
bonds (distance) C4'-P energy: -30.904
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -33.963
flat angles P-C4'-P energy: -15.747
tors. eta vs tors. theta energy: -38.788
Dist. restrs. and SS energy: 7.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -362.347889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.347889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.996437 (E_RNA)
where:
Base-Base interactions energy: -213.949
where: short stacking energy: -113.244
Base-Backbone interact. energy: -0.731
local terms energy: -152.316194
where:
bonds (distance) C4'-P energy: -32.842
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -29.277
tors. eta vs tors. theta energy: -28.341
Dist. restrs. and SS energy: 4.649 (S_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: 21
Temperature: 1.150000
Total energy: -429.719174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.719174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.016663 (E_RNA)
where:
Base-Base interactions energy: -288.077
where: short stacking energy: -127.311
Base-Backbone interact. energy: 1.591
local terms energy: -150.530803
where:
bonds (distance) C4'-P energy: -32.812
bonds (distance) P-C4' energy: -32.404
flat angles C4'-P-C4' energy: -25.930
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -35.942
Dist. restrs. and SS energy: 7.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -387.489169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.489169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.663647 (E_RNA)
where:
Base-Base interactions energy: -259.447
where: short stacking energy: -109.677
Base-Backbone interact. energy: -0.164
local terms energy: -134.052427
where:
bonds (distance) C4'-P energy: -32.676
bonds (distance) P-C4' energy: -37.254
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -9.162
tors. eta vs tors. theta energy: -26.010
Dist. restrs. and SS energy: 6.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -306.727281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.727281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.370884 (E_RNA)
where:
Base-Base interactions energy: -177.081
where: short stacking energy: -97.514
Base-Backbone interact. energy: -0.238
local terms energy: -136.052247
where:
bonds (distance) C4'-P energy: -22.896
bonds (distance) P-C4' energy: -31.043
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -28.263
tors. eta vs tors. theta energy: -23.251
Dist. restrs. and SS energy: 6.644 (S_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: -290.034681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.034681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.944611 (E_RNA)
where:
Base-Base interactions energy: -168.132
where: short stacking energy: -88.340
Base-Backbone interact. energy: -0.702
local terms energy: -127.110120
where:
bonds (distance) C4'-P energy: -29.835
bonds (distance) P-C4' energy: -32.417
flat angles C4'-P-C4' energy: -28.123
flat angles P-C4'-P energy: -14.436
tors. eta vs tors. theta energy: -22.298
Dist. restrs. and SS energy: 5.910 (S_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: 21
Temperature: 1.350000
Total energy: -226.973874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.973874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.273801 (E_RNA)
where:
Base-Base interactions energy: -134.307
where: short stacking energy: -72.668
Base-Backbone interact. energy: -0.392
local terms energy: -102.575053
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -9.053
tors. eta vs tors. theta energy: -12.694
Dist. restrs. and SS energy: 10.300 (S_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: 22
Temperature: 0.900000
Total energy: -534.953852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.953852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.258201 (E_RNA)
where:
Base-Base interactions energy: -369.527
where: short stacking energy: -153.851
Base-Backbone interact. energy: -0.862
local terms energy: -169.869492
where:
bonds (distance) C4'-P energy: -36.113
bonds (distance) P-C4' energy: -32.052
flat angles C4'-P-C4' energy: -40.016
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -40.932
Dist. restrs. and SS energy: 5.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -505.530685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.530685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.409043 (E_RNA)
where:
Base-Base interactions energy: -332.308
where: short stacking energy: -140.643
Base-Backbone interact. energy: -1.206
local terms energy: -177.894838
where:
bonds (distance) C4'-P energy: -40.481
bonds (distance) P-C4' energy: -39.665
flat angles C4'-P-C4' energy: -35.327
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -42.591
Dist. restrs. and SS energy: 5.878 (S_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: 22
Temperature: 1.000000
Total energy: -485.627342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.627342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.138338 (E_RNA)
where:
Base-Base interactions energy: -323.741
where: short stacking energy: -146.458
Base-Backbone interact. energy: -0.805
local terms energy: -166.591644
where:
bonds (distance) C4'-P energy: -34.627
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -35.068
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -46.155
Dist. restrs. and SS energy: 5.511 (S_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: 22
Temperature: 1.050000
Total energy: -420.923113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.923113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.590335 (E_RNA)
where:
Base-Base interactions energy: -264.822
where: short stacking energy: -138.040
Base-Backbone interact. energy: -2.303
local terms energy: -163.465280
where:
bonds (distance) C4'-P energy: -35.302
bonds (distance) P-C4' energy: -34.580
flat angles C4'-P-C4' energy: -33.287
flat angles P-C4'-P energy: -27.522
tors. eta vs tors. theta energy: -32.775
Dist. restrs. and SS energy: 9.667 (S_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: 22
Temperature: 1.100000
Total energy: -439.273120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.273120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.158032 (E_RNA)
where:
Base-Base interactions energy: -296.268
where: short stacking energy: -134.114
Base-Backbone interact. energy: -1.119
local terms energy: -149.770806
where:
bonds (distance) C4'-P energy: -36.167
bonds (distance) P-C4' energy: -25.640
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -22.408
tors. eta vs tors. theta energy: -36.313
Dist. restrs. and SS energy: 7.885 (S_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: -348.990786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.990786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.984852 (E_RNA)
where:
Base-Base interactions energy: -223.239
where: short stacking energy: -105.750
Base-Backbone interact. energy: -0.878
local terms energy: -129.868215
where:
bonds (distance) C4'-P energy: -30.763
bonds (distance) P-C4' energy: -24.264
flat angles C4'-P-C4' energy: -27.776
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -25.122
Dist. restrs. and SS energy: 4.994 (S_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: -350.829526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.829526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.129400 (E_RNA)
where:
Base-Base interactions energy: -223.713
where: short stacking energy: -98.071
Base-Backbone interact. energy: 2.909
local terms energy: -136.324957
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -36.977
flat angles C4'-P-C4' energy: -20.214
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -26.527
Dist. restrs. and SS energy: 6.300 (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: -308.381679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.381679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.857541 (E_RNA)
where:
Base-Base interactions energy: -187.687
where: short stacking energy: -98.606
Base-Backbone interact. energy: 1.836
local terms energy: -128.137468
where:
bonds (distance) C4'-P energy: -33.538
bonds (distance) P-C4' energy: -27.484
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -19.452
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -247.602481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.602481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.040170 (E_RNA)
where:
Base-Base interactions energy: -121.667
where: short stacking energy: -69.650
Base-Backbone interact. energy: -0.701
local terms energy: -130.671940
where:
bonds (distance) C4'-P energy: -35.454
bonds (distance) P-C4' energy: -29.068
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -18.791
Dist. restrs. and SS energy: 5.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -221.038914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.038914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.478412 (E_RNA)
where:
Base-Base interactions energy: -127.734
where: short stacking energy: -74.457
Base-Backbone interact. energy: 0.948
local terms energy: -99.691571
where:
bonds (distance) C4'-P energy: -20.689
bonds (distance) P-C4' energy: -19.418
flat angles C4'-P-C4' energy: -23.621
flat angles P-C4'-P energy: -17.850
tors. eta vs tors. theta energy: -18.114
Dist. restrs. and SS energy: 5.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -534.554180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.554180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.014695 (E_RNA)
where:
Base-Base interactions energy: -378.408
where: short stacking energy: -151.860
Base-Backbone interact. energy: 0.945
local terms energy: -163.551379
where:
bonds (distance) C4'-P energy: -31.193
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -36.863
flat angles P-C4'-P energy: -23.769
tors. eta vs tors. theta energy: -42.063
Dist. restrs. and SS energy: 6.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -500.971195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.971195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.698370 (E_RNA)
where:
Base-Base interactions energy: -338.275
where: short stacking energy: -135.187
Base-Backbone interact. energy: 0.384
local terms energy: -168.917170
where:
bonds (distance) C4'-P energy: -31.940
bonds (distance) P-C4' energy: -36.690
flat angles C4'-P-C4' energy: -37.198
flat angles P-C4'-P energy: -24.065
tors. eta vs tors. theta energy: -39.024
Dist. restrs. and SS energy: 5.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -471.023343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.023343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.477361 (E_RNA)
where:
Base-Base interactions energy: -313.673
where: short stacking energy: -144.143
Base-Backbone interact. energy: -0.043
local terms energy: -162.761564
where:
bonds (distance) C4'-P energy: -28.737
bonds (distance) P-C4' energy: -40.778
flat angles C4'-P-C4' energy: -31.823
flat angles P-C4'-P energy: -26.906
tors. eta vs tors. theta energy: -34.518
Dist. restrs. and SS energy: 5.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -460.148301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.148301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.779499 (E_RNA)
where:
Base-Base interactions energy: -313.111
where: short stacking energy: -135.512
Base-Backbone interact. energy: -0.737
local terms energy: -153.931504
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -30.733
flat angles C4'-P-C4' energy: -37.666
flat angles P-C4'-P energy: -19.401
tors. eta vs tors. theta energy: -43.044
Dist. restrs. and SS energy: 7.631 (S_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: 23
Temperature: 1.100000
Total energy: -411.756136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.756136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.527591 (E_RNA)
where:
Base-Base interactions energy: -263.043
where: short stacking energy: -124.986
Base-Backbone interact. energy: 0.870
local terms energy: -157.354246
where:
bonds (distance) C4'-P energy: -31.081
bonds (distance) P-C4' energy: -34.206
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -23.672
tors. eta vs tors. theta energy: -35.129
Dist. restrs. and SS energy: 7.771 (S_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: -329.629222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.629222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.018555 (E_RNA)
where:
Base-Base interactions energy: -193.056
where: short stacking energy: -93.821
Base-Backbone interact. energy: -1.834
local terms energy: -141.128379
where:
bonds (distance) C4'-P energy: -33.377
bonds (distance) P-C4' energy: -29.548
flat angles C4'-P-C4' energy: -27.116
flat angles P-C4'-P energy: -24.346
tors. eta vs tors. theta energy: -26.742
Dist. restrs. and SS energy: 6.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -343.411358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.411358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.163405 (E_RNA)
where:
Base-Base interactions energy: -225.315
where: short stacking energy: -106.024
Base-Backbone interact. energy: -0.300
local terms energy: -124.548617
where:
bonds (distance) C4'-P energy: -29.135
bonds (distance) P-C4' energy: -35.800
flat angles C4'-P-C4' energy: -26.784
flat angles P-C4'-P energy: -10.029
tors. eta vs tors. theta energy: -22.801
Dist. restrs. and SS energy: 6.752 (S_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: 23
Temperature: 1.250000
Total energy: -297.015625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.015625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.175245 (E_RNA)
where:
Base-Base interactions energy: -170.820
where: short stacking energy: -85.974
Base-Backbone interact. energy: -0.711
local terms energy: -132.644229
where:
bonds (distance) C4'-P energy: -30.592
bonds (distance) P-C4' energy: -30.081
flat angles C4'-P-C4' energy: -25.483
flat angles P-C4'-P energy: -22.709
tors. eta vs tors. theta energy: -23.780
Dist. restrs. and SS energy: 7.160 (S_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: 23
Temperature: 1.300000
Total energy: -277.114704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.114704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.100645 (E_RNA)
where:
Base-Base interactions energy: -170.769
where: short stacking energy: -84.100
Base-Backbone interact. energy: -0.358
local terms energy: -110.974463
where:
bonds (distance) C4'-P energy: -27.533
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -28.045
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -13.842
Dist. restrs. and SS energy: 4.986 (S_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: -249.028852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.028852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.268864 (E_RNA)
where:
Base-Base interactions energy: -147.853
where: short stacking energy: -68.474
Base-Backbone interact. energy: 0.800
local terms energy: -107.216414
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -32.175
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -6.678
Dist. restrs. and SS energy: 5.240 (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: 1
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -541.061311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.061311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.982293 (E_RNA)
where:
Base-Base interactions energy: -368.978
where: short stacking energy: -151.461
Base-Backbone interact. energy: -0.783
local terms energy: -177.220924
where:
bonds (distance) C4'-P energy: -32.632
bonds (distance) P-C4' energy: -36.006
flat angles C4'-P-C4' energy: -39.340
flat angles P-C4'-P energy: -28.107
tors. eta vs tors. theta energy: -41.135
Dist. restrs. and SS energy: 5.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -511.634664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.634664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.072133 (E_RNA)
where:
Base-Base interactions energy: -359.138
where: short stacking energy: -161.623
Base-Backbone interact. energy: -0.551
local terms energy: -157.382707
where:
bonds (distance) C4'-P energy: -29.630
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -32.989
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -44.121
Dist. restrs. and SS energy: 5.437 (S_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: 24
Temperature: 1.000000
Total energy: -472.877989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.877989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.011026 (E_RNA)
where:
Base-Base interactions energy: -325.181
where: short stacking energy: -127.372
Base-Backbone interact. energy: 0.684
local terms energy: -155.514549
where:
bonds (distance) C4'-P energy: -33.436
bonds (distance) P-C4' energy: -32.992
flat angles C4'-P-C4' energy: -35.284
flat angles P-C4'-P energy: -14.046
tors. eta vs tors. theta energy: -39.756
Dist. restrs. and SS energy: 7.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -449.038897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.038897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.843017 (E_RNA)
where:
Base-Base interactions energy: -287.208
where: short stacking energy: -134.248
Base-Backbone interact. energy: -0.518
local terms energy: -167.117550
where:
bonds (distance) C4'-P energy: -30.299
bonds (distance) P-C4' energy: -40.903
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -26.391
tors. eta vs tors. theta energy: -35.556
Dist. restrs. and SS energy: 5.804 (S_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: 24
Temperature: 1.100000
Total energy: -421.109194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.109194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.235267 (E_RNA)
where:
Base-Base interactions energy: -263.076
where: short stacking energy: -123.653
Base-Backbone interact. energy: -0.195
local terms energy: -164.963441
where:
bonds (distance) C4'-P energy: -32.035
bonds (distance) P-C4' energy: -37.106
flat angles C4'-P-C4' energy: -32.490
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -43.011
Dist. restrs. and SS energy: 7.126 (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: 24
Temperature: 1.150000
Total energy: -325.714363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.714363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.984449 (E_RNA)
where:
Base-Base interactions energy: -199.668
where: short stacking energy: -97.611
Base-Backbone interact. energy: -1.031
local terms energy: -129.284938
where:
bonds (distance) C4'-P energy: -23.690
bonds (distance) P-C4' energy: -41.208
flat angles C4'-P-C4' energy: -29.987
flat angles P-C4'-P energy: -15.899
tors. eta vs tors. theta energy: -18.501
Dist. restrs. and SS energy: 4.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -348.858875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.858875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.392400 (E_RNA)
where:
Base-Base interactions energy: -221.768
where: short stacking energy: -101.588
Base-Backbone interact. energy: -0.532
local terms energy: -134.092180
where:
bonds (distance) C4'-P energy: -27.686
bonds (distance) P-C4' energy: -31.352
flat angles C4'-P-C4' energy: -31.123
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -20.636
Dist. restrs. and SS energy: 7.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -291.923327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.923327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.556497 (E_RNA)
where:
Base-Base interactions energy: -173.620
where: short stacking energy: -90.456
Base-Backbone interact. energy: -0.138
local terms energy: -124.797904
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -35.666
flat angles C4'-P-C4' energy: -27.025
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -15.040
Dist. restrs. and SS energy: 6.633 (S_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: 24
Temperature: 1.300000
Total energy: -321.456191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.456191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.893793 (E_RNA)
where:
Base-Base interactions energy: -200.721
where: short stacking energy: -88.568
Base-Backbone interact. energy: -0.511
local terms energy: -126.661979
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -30.068
flat angles C4'-P-C4' energy: -28.099
flat angles P-C4'-P energy: -20.825
tors. eta vs tors. theta energy: -17.469
Dist. restrs. and SS energy: 6.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -223.384911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.384911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.461616 (E_RNA)
where:
Base-Base interactions energy: -116.622
where: short stacking energy: -70.054
Base-Backbone interact. energy: -1.526
local terms energy: -110.313799
where:
bonds (distance) C4'-P energy: -26.424
bonds (distance) P-C4' energy: -22.251
flat angles C4'-P-C4' energy: -27.026
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -11.852
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -550.432804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.432804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.171763 (E_RNA)
where:
Base-Base interactions energy: -374.334
where: short stacking energy: -140.461
Base-Backbone interact. energy: -1.062
local terms energy: -179.775357
where:
bonds (distance) C4'-P energy: -33.418
bonds (distance) P-C4' energy: -38.368
flat angles C4'-P-C4' energy: -37.132
flat angles P-C4'-P energy: -31.660
tors. eta vs tors. theta energy: -39.198
Dist. restrs. and SS energy: 4.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -506.654796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.654796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.995089 (E_RNA)
where:
Base-Base interactions energy: -345.779
where: short stacking energy: -150.091
Base-Backbone interact. energy: 0.875
local terms energy: -167.090837
where:
bonds (distance) C4'-P energy: -32.660
bonds (distance) P-C4' energy: -33.426
flat angles C4'-P-C4' energy: -35.958
flat angles P-C4'-P energy: -25.111
tors. eta vs tors. theta energy: -39.937
Dist. restrs. and SS energy: 5.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -467.160447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.160447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.264618 (E_RNA)
where:
Base-Base interactions energy: -314.253
where: short stacking energy: -135.764
Base-Backbone interact. energy: -0.720
local terms energy: -162.290968
where:
bonds (distance) C4'-P energy: -36.679
bonds (distance) P-C4' energy: -31.782
flat angles C4'-P-C4' energy: -33.747
flat angles P-C4'-P energy: -20.036
tors. eta vs tors. theta energy: -40.046
Dist. restrs. and SS energy: 10.104 (S_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: 25
Temperature: 1.050000
Total energy: -401.551528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.551528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.498674 (E_RNA)
where:
Base-Base interactions energy: -263.232
where: short stacking energy: -120.311
Base-Backbone interact. energy: -0.622
local terms energy: -146.645093
where:
bonds (distance) C4'-P energy: -25.317
bonds (distance) P-C4' energy: -34.112
flat angles C4'-P-C4' energy: -32.523
flat angles P-C4'-P energy: -24.807
tors. eta vs tors. theta energy: -29.887
Dist. restrs. and SS energy: 8.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -440.199935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.199935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.300675 (E_RNA)
where:
Base-Base interactions energy: -285.544
where: short stacking energy: -122.695
Base-Backbone interact. energy: -0.482
local terms energy: -159.274866
where:
bonds (distance) C4'-P energy: -36.910
bonds (distance) P-C4' energy: -31.533
flat angles C4'-P-C4' energy: -37.398
flat angles P-C4'-P energy: -23.411
tors. eta vs tors. theta energy: -30.022
Dist. restrs. and SS energy: 5.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -369.717399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.717399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.949346 (E_RNA)
where:
Base-Base interactions energy: -233.757
where: short stacking energy: -103.485
Base-Backbone interact. energy: -0.659
local terms energy: -142.532488
where:
bonds (distance) C4'-P energy: -35.373
bonds (distance) P-C4' energy: -35.821
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -19.922
tors. eta vs tors. theta energy: -23.681
Dist. restrs. and SS energy: 7.232 (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: 2
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -325.461157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.461157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.454605 (E_RNA)
where:
Base-Base interactions energy: -202.357
where: short stacking energy: -109.487
Base-Backbone interact. energy: -0.487
local terms energy: -126.610500
where:
bonds (distance) C4'-P energy: -35.575
bonds (distance) P-C4' energy: -33.000
flat angles C4'-P-C4' energy: -20.859
flat angles P-C4'-P energy: -15.857
tors. eta vs tors. theta energy: -21.320
Dist. restrs. and SS energy: 3.993 (S_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: 25
Temperature: 1.250000
Total energy: -357.901532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.901532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.634767 (E_RNA)
where:
Base-Base interactions energy: -235.181
where: short stacking energy: -104.140
Base-Backbone interact. energy: -0.449
local terms energy: -128.005434
where:
bonds (distance) C4'-P energy: -26.174
bonds (distance) P-C4' energy: -30.938
flat angles C4'-P-C4' energy: -32.521
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -24.814
Dist. restrs. and SS energy: 5.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -265.492126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.492126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.874940 (E_RNA)
where:
Base-Base interactions energy: -162.399
where: short stacking energy: -85.265
Base-Backbone interact. energy: -0.857
local terms energy: -109.618127
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -19.233
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -16.966
tors. eta vs tors. theta energy: -16.276
Dist. restrs. and SS energy: 7.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -241.328002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.328002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.421854 (E_RNA)
where:
Base-Base interactions energy: -135.519
where: short stacking energy: -63.922
Base-Backbone interact. energy: 1.325
local terms energy: -117.369401
where:
bonds (distance) C4'-P energy: -32.958
bonds (distance) P-C4' energy: -29.669
flat angles C4'-P-C4' energy: -23.167
flat angles P-C4'-P energy: -19.386
tors. eta vs tors. theta energy: -12.189
Dist. restrs. and SS energy: 9.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -541.377967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.377967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.129748 (E_RNA)
where:
Base-Base interactions energy: -372.643
where: short stacking energy: -148.677
Base-Backbone interact. energy: -0.655
local terms energy: -173.831199
where:
bonds (distance) C4'-P energy: -31.358
bonds (distance) P-C4' energy: -32.956
flat angles C4'-P-C4' energy: -38.192
flat angles P-C4'-P energy: -29.105
tors. eta vs tors. theta energy: -42.219
Dist. restrs. and SS energy: 5.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -510.051131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.051131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.274407 (E_RNA)
where:
Base-Base interactions energy: -340.561
where: short stacking energy: -140.384
Base-Backbone interact. energy: 0.866
local terms energy: -175.578742
where:
bonds (distance) C4'-P energy: -40.159
bonds (distance) P-C4' energy: -32.831
flat angles C4'-P-C4' energy: -39.564
flat angles P-C4'-P energy: -26.016
tors. eta vs tors. theta energy: -37.010
Dist. restrs. and SS energy: 5.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -477.216274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.216274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.220785 (E_RNA)
where:
Base-Base interactions energy: -325.431
where: short stacking energy: -141.138
Base-Backbone interact. energy: -2.379
local terms energy: -157.410988
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -31.741
flat angles C4'-P-C4' energy: -38.110
flat angles P-C4'-P energy: -25.173
tors. eta vs tors. theta energy: -37.974
Dist. restrs. and SS energy: 8.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -418.888677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.888677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.809017 (E_RNA)
where:
Base-Base interactions energy: -266.786
where: short stacking energy: -110.352
Base-Backbone interact. energy: 0.125
local terms energy: -160.147595
where:
bonds (distance) C4'-P energy: -33.129
bonds (distance) P-C4' energy: -34.824
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -28.964
tors. eta vs tors. theta energy: -31.450
Dist. restrs. and SS energy: 7.920 (S_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: 26
Temperature: 1.100000
Total energy: -444.110306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.110306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.252025 (E_RNA)
where:
Base-Base interactions energy: -295.796
where: short stacking energy: -132.454
Base-Backbone interact. energy: -1.351
local terms energy: -154.062596
where:
bonds (distance) C4'-P energy: -33.660
bonds (distance) P-C4' energy: -29.949
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -23.964
tors. eta vs tors. theta energy: -33.630
Dist. restrs. and SS energy: 6.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -387.460601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.460601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.148904 (E_RNA)
where:
Base-Base interactions energy: -246.069
where: short stacking energy: -123.830
Base-Backbone interact. energy: -0.792
local terms energy: -148.287602
where:
bonds (distance) C4'-P energy: -32.339
bonds (distance) P-C4' energy: -35.091
flat angles C4'-P-C4' energy: -29.436
flat angles P-C4'-P energy: -20.016
tors. eta vs tors. theta energy: -31.406
Dist. restrs. and SS energy: 7.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -370.399378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.399378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.575195 (E_RNA)
where:
Base-Base interactions energy: -235.566
where: short stacking energy: -103.672
Base-Backbone interact. energy: -0.207
local terms energy: -141.801948
where:
bonds (distance) C4'-P energy: -27.884
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -20.948
tors. eta vs tors. theta energy: -32.897
Dist. restrs. and SS energy: 7.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -354.328599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.328599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.837069 (E_RNA)
where:
Base-Base interactions energy: -228.830
where: short stacking energy: -107.775
Base-Backbone interact. energy: -2.080
local terms energy: -129.927033
where:
bonds (distance) C4'-P energy: -22.939
bonds (distance) P-C4' energy: -26.735
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -26.039
Dist. restrs. and SS energy: 6.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -259.533190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.533190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.769546 (E_RNA)
where:
Base-Base interactions energy: -154.623
where: short stacking energy: -78.927
Base-Backbone interact. energy: 0.137
local terms energy: -110.282842
where:
bonds (distance) C4'-P energy: -23.643
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -35.241
flat angles P-C4'-P energy: -9.179
tors. eta vs tors. theta energy: -11.261
Dist. restrs. and SS energy: 5.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -316.143810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.143810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.194101 (E_RNA)
where:
Base-Base interactions energy: -199.831
where: short stacking energy: -95.619
Base-Backbone interact. energy: -0.395
local terms energy: -119.968791
where:
bonds (distance) C4'-P energy: -31.046
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -25.738
flat angles P-C4'-P energy: -19.227
tors. eta vs tors. theta energy: -18.301
Dist. restrs. and SS energy: 4.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -533.274507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.274507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.525635 (E_RNA)
where:
Base-Base interactions energy: -363.742
where: short stacking energy: -153.301
Base-Backbone interact. energy: -1.253
local terms energy: -175.688730
where:
bonds (distance) C4'-P energy: -32.793
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -40.450
flat angles P-C4'-P energy: -31.022
tors. eta vs tors. theta energy: -41.130
Dist. restrs. and SS energy: 6.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -502.369161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.369161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.779867 (E_RNA)
where:
Base-Base interactions energy: -335.127
where: short stacking energy: -142.933
Base-Backbone interact. energy: 0.024
local terms energy: -173.676669
where:
bonds (distance) C4'-P energy: -37.334
bonds (distance) P-C4' energy: -35.944
flat angles C4'-P-C4' energy: -34.631
flat angles P-C4'-P energy: -29.296
tors. eta vs tors. theta energy: -36.472
Dist. restrs. and SS energy: 6.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -478.123165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.123165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.144777 (E_RNA)
where:
Base-Base interactions energy: -320.011
where: short stacking energy: -138.386
Base-Backbone interact. energy: 0.876
local terms energy: -166.010039
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -34.710
flat angles C4'-P-C4' energy: -38.747
flat angles P-C4'-P energy: -27.035
tors. eta vs tors. theta energy: -37.138
Dist. restrs. and SS energy: 7.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -453.549093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.549093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.592209 (E_RNA)
where:
Base-Base interactions energy: -286.474
where: short stacking energy: -131.644
Base-Backbone interact. energy: -0.234
local terms energy: -172.883768
where:
bonds (distance) C4'-P energy: -35.580
bonds (distance) P-C4' energy: -36.318
flat angles C4'-P-C4' energy: -38.129
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -40.934
Dist. restrs. and SS energy: 6.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -435.396148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.396148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.847075 (E_RNA)
where:
Base-Base interactions energy: -290.160
where: short stacking energy: -125.325
Base-Backbone interact. energy: -0.767
local terms energy: -151.920130
where:
bonds (distance) C4'-P energy: -23.806
bonds (distance) P-C4' energy: -34.566
flat angles C4'-P-C4' energy: -33.988
flat angles P-C4'-P energy: -26.216
tors. eta vs tors. theta energy: -33.345
Dist. restrs. and SS energy: 7.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -392.915742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.915742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.284196 (E_RNA)
where:
Base-Base interactions energy: -261.782
where: short stacking energy: -123.788
Base-Backbone interact. energy: -0.978
local terms energy: -137.524087
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -8.062
tors. eta vs tors. theta energy: -41.627
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -350.417558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.417558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.441762 (E_RNA)
where:
Base-Base interactions energy: -217.110
where: short stacking energy: -96.633
Base-Backbone interact. energy: -0.132
local terms energy: -142.200365
where:
bonds (distance) C4'-P energy: -36.737
bonds (distance) P-C4' energy: -26.236
flat angles C4'-P-C4' energy: -31.884
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -29.086
Dist. restrs. and SS energy: 9.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -319.339547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.339547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.099173 (E_RNA)
where:
Base-Base interactions energy: -209.763
where: short stacking energy: -87.826
Base-Backbone interact. energy: -1.343
local terms energy: -113.993378
where:
bonds (distance) C4'-P energy: -19.559
bonds (distance) P-C4' energy: -27.478
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -15.055
Dist. restrs. and SS energy: 5.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -221.433603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.433603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.823341 (E_RNA)
where:
Base-Base interactions energy: -104.242
where: short stacking energy: -59.970
Base-Backbone interact. energy: -0.569
local terms energy: -124.012481
where:
bonds (distance) C4'-P energy: -30.071
bonds (distance) P-C4' energy: -31.818
flat angles C4'-P-C4' energy: -32.250
flat angles P-C4'-P energy: -24.618
tors. eta vs tors. theta energy: -5.257
Dist. restrs. and SS energy: 7.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -293.827974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.827974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.291251 (E_RNA)
where:
Base-Base interactions energy: -189.825
where: short stacking energy: -89.868
Base-Backbone interact. energy: 2.914
local terms energy: -112.381031
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -17.519
tors. eta vs tors. theta energy: -22.807
Dist. restrs. and SS energy: 5.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -529.164441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.164441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.972396 (E_RNA)
where:
Base-Base interactions energy: -370.245
where: short stacking energy: -137.057
Base-Backbone interact. energy: -0.558
local terms energy: -164.169926
where:
bonds (distance) C4'-P energy: -30.260
bonds (distance) P-C4' energy: -35.148
flat angles C4'-P-C4' energy: -33.936
flat angles P-C4'-P energy: -25.632
tors. eta vs tors. theta energy: -39.194
Dist. restrs. and SS energy: 5.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -506.440287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.440287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.300403 (E_RNA)
where:
Base-Base interactions energy: -342.720
where: short stacking energy: -148.486
Base-Backbone interact. energy: -0.766
local terms energy: -168.814635
where:
bonds (distance) C4'-P energy: -35.506
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -37.280
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -47.014
Dist. restrs. and SS energy: 5.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -460.531878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.531878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.620642 (E_RNA)
where:
Base-Base interactions energy: -312.413
where: short stacking energy: -126.691
Base-Backbone interact. energy: 0.404
local terms energy: -154.611833
where:
bonds (distance) C4'-P energy: -35.800
bonds (distance) P-C4' energy: -32.612
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -19.245
tors. eta vs tors. theta energy: -37.992
Dist. restrs. and SS energy: 6.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -464.232315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.232315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.771055 (E_RNA)
where:
Base-Base interactions energy: -323.131
where: short stacking energy: -134.558
Base-Backbone interact. energy: 3.898
local terms energy: -152.538562
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -31.233
flat angles C4'-P-C4' energy: -36.582
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -40.062
Dist. restrs. and SS energy: 7.539 (S_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: 28
Temperature: 1.100000
Total energy: -446.794945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.794945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.759925 (E_RNA)
where:
Base-Base interactions energy: -301.283
where: short stacking energy: -125.315
Base-Backbone interact. energy: -0.258
local terms energy: -153.218471
where:
bonds (distance) C4'-P energy: -28.148
bonds (distance) P-C4' energy: -31.285
flat angles C4'-P-C4' energy: -33.753
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -39.569
Dist. restrs. and SS energy: 7.965 (S_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: 28
Temperature: 1.150000
Total energy: -400.552592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.552592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.404840 (E_RNA)
where:
Base-Base interactions energy: -255.668
where: short stacking energy: -127.538
Base-Backbone interact. energy: -0.035
local terms energy: -150.701523
where:
bonds (distance) C4'-P energy: -29.442
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -19.879
tors. eta vs tors. theta energy: -40.048
Dist. restrs. and SS energy: 5.852 (S_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: 28
Temperature: 1.200000
Total energy: -358.838235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.838235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.301613 (E_RNA)
where:
Base-Base interactions energy: -237.800
where: short stacking energy: -105.579
Base-Backbone interact. energy: -0.217
local terms energy: -129.284918
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -36.021
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -10.926
tors. eta vs tors. theta energy: -26.486
Dist. restrs. and SS energy: 8.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -307.956904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.956904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.150394 (E_RNA)
where:
Base-Base interactions energy: -187.233
where: short stacking energy: -86.849
Base-Backbone interact. energy: -0.698
local terms energy: -126.219354
where:
bonds (distance) C4'-P energy: -35.198
bonds (distance) P-C4' energy: -25.066
flat angles C4'-P-C4' energy: -26.483
flat angles P-C4'-P energy: -16.261
tors. eta vs tors. theta energy: -23.212
Dist. restrs. and SS energy: 6.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -363.804727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.804727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.412290 (E_RNA)
where:
Base-Base interactions energy: -247.364
where: short stacking energy: -107.434
Base-Backbone interact. energy: -0.492
local terms energy: -120.556144
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -23.154
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -23.327
Dist. restrs. and SS energy: 4.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -212.483057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.483057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.641777 (E_RNA)
where:
Base-Base interactions energy: -107.832
where: short stacking energy: -48.655
Base-Backbone interact. energy: 0.870
local terms energy: -111.679408
where:
bonds (distance) C4'-P energy: -36.698
bonds (distance) P-C4' energy: -32.503
flat angles C4'-P-C4' energy: -18.926
flat angles P-C4'-P energy: -18.436
tors. eta vs tors. theta energy: -5.116
Dist. restrs. and SS energy: 6.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -522.751689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.751689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.835356 (E_RNA)
where:
Base-Base interactions energy: -357.053
where: short stacking energy: -126.979
Base-Backbone interact. energy: -0.327
local terms energy: -171.456254
where:
bonds (distance) C4'-P energy: -35.089
bonds (distance) P-C4' energy: -35.839
flat angles C4'-P-C4' energy: -34.552
flat angles P-C4'-P energy: -27.076
tors. eta vs tors. theta energy: -38.899
Dist. restrs. and SS energy: 6.084 (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: 7
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -454.971422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.971422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.991020 (E_RNA)
where:
Base-Base interactions energy: -294.767
where: short stacking energy: -127.699
Base-Backbone interact. energy: -0.709
local terms energy: -165.515122
where:
bonds (distance) C4'-P energy: -39.007
bonds (distance) P-C4' energy: -36.824
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -34.973
Dist. restrs. and SS energy: 6.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -500.906541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.906541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.973066 (E_RNA)
where:
Base-Base interactions energy: -341.604
where: short stacking energy: -147.458
Base-Backbone interact. energy: -0.575
local terms energy: -162.794165
where:
bonds (distance) C4'-P energy: -34.690
bonds (distance) P-C4' energy: -32.199
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -38.895
Dist. restrs. and SS energy: 4.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -460.344587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.344587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.602786 (E_RNA)
where:
Base-Base interactions energy: -310.396
where: short stacking energy: -127.132
Base-Backbone interact. energy: -2.065
local terms energy: -156.141727
where:
bonds (distance) C4'-P energy: -28.906
bonds (distance) P-C4' energy: -31.586
flat angles C4'-P-C4' energy: -36.821
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -35.178
Dist. restrs. and SS energy: 8.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -417.125281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.125281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.426488 (E_RNA)
where:
Base-Base interactions energy: -268.152
where: short stacking energy: -132.459
Base-Backbone interact. energy: -0.777
local terms energy: -155.498052
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -28.119
flat angles C4'-P-C4' energy: -40.256
flat angles P-C4'-P energy: -23.584
tors. eta vs tors. theta energy: -33.611
Dist. restrs. and SS energy: 7.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -382.156562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.156562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.467250 (E_RNA)
where:
Base-Base interactions energy: -256.377
where: short stacking energy: -122.431
Base-Backbone interact. energy: 0.132
local terms energy: -132.222360
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -33.843
flat angles C4'-P-C4' energy: -24.779
flat angles P-C4'-P energy: -16.929
tors. eta vs tors. theta energy: -28.321
Dist. restrs. and SS energy: 6.311 (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: 9
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -330.046833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.046833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.599255 (E_RNA)
where:
Base-Base interactions energy: -204.975
where: short stacking energy: -98.986
Base-Backbone interact. energy: -1.267
local terms energy: -129.356851
where:
bonds (distance) C4'-P energy: -28.987
bonds (distance) P-C4' energy: -30.598
flat angles C4'-P-C4' energy: -26.778
flat angles P-C4'-P energy: -16.940
tors. eta vs tors. theta energy: -26.053
Dist. restrs. and SS energy: 5.552 (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: 8
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -345.903436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.903436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.034591 (E_RNA)
where:
Base-Base interactions energy: -227.991
where: short stacking energy: -107.721
Base-Backbone interact. energy: 0.009
local terms energy: -126.053465
where:
bonds (distance) C4'-P energy: -20.662
bonds (distance) P-C4' energy: -29.587
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -23.842
tors. eta vs tors. theta energy: -24.862
Dist. restrs. and SS energy: 8.131 (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: 2
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -324.603225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.603225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.942059 (E_RNA)
where:
Base-Base interactions energy: -198.349
where: short stacking energy: -96.832
Base-Backbone interact. energy: -0.080
local terms energy: -131.512836
where:
bonds (distance) C4'-P energy: -30.768
bonds (distance) P-C4' energy: -28.913
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -16.327
tors. eta vs tors. theta energy: -24.374
Dist. restrs. and SS energy: 5.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -221.643715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.643715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.164151 (E_RNA)
where:
Base-Base interactions energy: -120.958
where: short stacking energy: -64.182
Base-Backbone interact. energy: -1.114
local terms energy: -107.091884
where:
bonds (distance) C4'-P energy: -26.663
bonds (distance) P-C4' energy: -21.204
flat angles C4'-P-C4' energy: -29.558
flat angles P-C4'-P energy: -20.911
tors. eta vs tors. theta energy: -8.756
Dist. restrs. and SS energy: 7.520 (S_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: -564.154319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.154319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.181279 (E_RNA)
where:
Base-Base interactions energy: -391.862
where: short stacking energy: -159.727
Base-Backbone interact. energy: -1.196
local terms energy: -177.984903
where:
bonds (distance) C4'-P energy: -35.765
bonds (distance) P-C4' energy: -39.088
flat angles C4'-P-C4' energy: -38.202
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -41.136
Dist. restrs. and SS energy: 6.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -479.028225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.028225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.250463 (E_RNA)
where:
Base-Base interactions energy: -326.018
where: short stacking energy: -134.751
Base-Backbone interact. energy: -0.706
local terms energy: -158.526692
where:
bonds (distance) C4'-P energy: -29.232
bonds (distance) P-C4' energy: -36.574
flat angles C4'-P-C4' energy: -35.908
flat angles P-C4'-P energy: -21.997
tors. eta vs tors. theta energy: -34.816
Dist. restrs. and SS energy: 6.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -474.253656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.253656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.160391 (E_RNA)
where:
Base-Base interactions energy: -325.993
where: short stacking energy: -149.972
Base-Backbone interact. energy: -0.791
local terms energy: -154.052920
where:
bonds (distance) C4'-P energy: -30.217
bonds (distance) P-C4' energy: -35.388
flat angles C4'-P-C4' energy: -31.499
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -36.158
Dist. restrs. and SS energy: 5.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -466.311996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.311996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.325011 (E_RNA)
where:
Base-Base interactions energy: -317.207
where: short stacking energy: -137.003
Base-Backbone interact. energy: -0.458
local terms energy: -162.660090
where:
bonds (distance) C4'-P energy: -32.975
bonds (distance) P-C4' energy: -32.116
flat angles C4'-P-C4' energy: -29.685
flat angles P-C4'-P energy: -29.562
tors. eta vs tors. theta energy: -38.323
Dist. restrs. and SS energy: 14.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -431.395711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.395711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.232071 (E_RNA)
where:
Base-Base interactions energy: -283.780
where: short stacking energy: -145.580
Base-Backbone interact. energy: -0.652
local terms energy: -154.800002
where:
bonds (distance) C4'-P energy: -33.439
bonds (distance) P-C4' energy: -20.848
flat angles C4'-P-C4' energy: -34.394
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -41.457
Dist. restrs. and SS energy: 7.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -397.925304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.925304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.956870 (E_RNA)
where:
Base-Base interactions energy: -262.564
where: short stacking energy: -123.042
Base-Backbone interact. energy: -0.317
local terms energy: -143.075135
where:
bonds (distance) C4'-P energy: -31.137
bonds (distance) P-C4' energy: -32.487
flat angles C4'-P-C4' energy: -28.183
flat angles P-C4'-P energy: -20.167
tors. eta vs tors. theta energy: -31.101
Dist. restrs. and SS energy: 8.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -387.143925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.143925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.496733 (E_RNA)
where:
Base-Base interactions energy: -255.858
where: short stacking energy: -114.512
Base-Backbone interact. energy: -1.037
local terms energy: -136.602099
where:
bonds (distance) C4'-P energy: -30.266
bonds (distance) P-C4' energy: -26.347
flat angles C4'-P-C4' energy: -27.975
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -30.327
Dist. restrs. and SS energy: 6.353 (S_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: 30
Temperature: 1.250000
Total energy: -288.572232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.572232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.733611 (E_RNA)
where:
Base-Base interactions energy: -172.616
where: short stacking energy: -92.066
Base-Backbone interact. energy: -0.313
local terms energy: -120.804385
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -28.669
flat angles P-C4'-P energy: -17.429
tors. eta vs tors. theta energy: -18.786
Dist. restrs. and SS energy: 5.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -345.356310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.356310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.149733 (E_RNA)
where:
Base-Base interactions energy: -214.988
where: short stacking energy: -93.840
Base-Backbone interact. energy: -0.751
local terms energy: -134.410750
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -31.352
flat angles P-C4'-P energy: -24.256
tors. eta vs tors. theta energy: -24.599
Dist. restrs. and SS energy: 4.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -247.085693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.085693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.826840 (E_RNA)
where:
Base-Base interactions energy: -161.508
where: short stacking energy: -90.653
Base-Backbone interact. energy: 0.216
local terms energy: -91.534817
where:
bonds (distance) C4'-P energy: -21.406
bonds (distance) P-C4' energy: -27.760
flat angles C4'-P-C4' energy: -14.275
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -13.538
Dist. restrs. and SS energy: 5.741 (S_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: -548.878270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.878270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.261231 (E_RNA)
where:
Base-Base interactions energy: -384.857
where: short stacking energy: -147.200
Base-Backbone interact. energy: -1.537
local terms energy: -167.867646
where:
bonds (distance) C4'-P energy: -32.284
bonds (distance) P-C4' energy: -33.738
flat angles C4'-P-C4' energy: -42.304
flat angles P-C4'-P energy: -19.830
tors. eta vs tors. theta energy: -39.712
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -485.785494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.785494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.334167 (E_RNA)
where:
Base-Base interactions energy: -326.562
where: short stacking energy: -145.487
Base-Backbone interact. energy: -0.877
local terms energy: -163.895496
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -29.035
flat angles C4'-P-C4' energy: -35.464
flat angles P-C4'-P energy: -28.763
tors. eta vs tors. theta energy: -43.534
Dist. restrs. and SS energy: 5.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -470.172482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.172482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.835767 (E_RNA)
where:
Base-Base interactions energy: -321.717
where: short stacking energy: -138.202
Base-Backbone interact. energy: -0.436
local terms energy: -154.682475
where:
bonds (distance) C4'-P energy: -30.438
bonds (distance) P-C4' energy: -30.963
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -27.246
tors. eta vs tors. theta energy: -35.596
Dist. restrs. and SS energy: 6.663 (S_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: 31
Temperature: 1.050000
Total energy: -456.429818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.429818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.635636 (E_RNA)
where:
Base-Base interactions energy: -326.952
where: short stacking energy: -129.691
Base-Backbone interact. energy: -0.930
local terms energy: -137.753296
where:
bonds (distance) C4'-P energy: -30.478
bonds (distance) P-C4' energy: -33.308
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -11.408
tors. eta vs tors. theta energy: -30.962
Dist. restrs. and SS energy: 9.206 (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: 3
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -472.553434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.553434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.736329 (E_RNA)
where:
Base-Base interactions energy: -323.848
where: short stacking energy: -156.417
Base-Backbone interact. energy: 0.245
local terms energy: -156.133373
where:
bonds (distance) C4'-P energy: -28.688
bonds (distance) P-C4' energy: -24.157
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 7.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -392.133029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.133029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.686249 (E_RNA)
where:
Base-Base interactions energy: -251.296
where: short stacking energy: -123.064
Base-Backbone interact. energy: 2.044
local terms energy: -148.434127
where:
bonds (distance) C4'-P energy: -26.399
bonds (distance) P-C4' energy: -30.820
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -26.774
tors. eta vs tors. theta energy: -32.647
Dist. restrs. and SS energy: 5.553 (S_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: 31
Temperature: 1.200000
Total energy: -381.433061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.433061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.238616 (E_RNA)
where:
Base-Base interactions energy: -249.301
where: short stacking energy: -105.691
Base-Backbone interact. energy: -0.355
local terms energy: -139.582666
where:
bonds (distance) C4'-P energy: -33.465
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -37.960
flat angles P-C4'-P energy: -20.447
tors. eta vs tors. theta energy: -21.120
Dist. restrs. and SS energy: 7.806 (S_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: 31
Temperature: 1.250000
Total energy: -321.958667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.958667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.134819 (E_RNA)
where:
Base-Base interactions energy: -201.079
where: short stacking energy: -87.080
Base-Backbone interact. energy: 1.083
local terms energy: -128.138476
where:
bonds (distance) C4'-P energy: -34.543
bonds (distance) P-C4' energy: -35.491
flat angles C4'-P-C4' energy: -23.943
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -19.896
Dist. restrs. and SS energy: 6.176 (S_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: 31
Temperature: 1.300000
Total energy: -287.068584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.068584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.688882 (E_RNA)
where:
Base-Base interactions energy: -155.129
where: short stacking energy: -83.607
Base-Backbone interact. energy: 0.145
local terms energy: -138.704882
where:
bonds (distance) C4'-P energy: -33.310
bonds (distance) P-C4' energy: -32.723
flat angles C4'-P-C4' energy: -27.322
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -21.391
Dist. restrs. and SS energy: 6.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -245.367439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.367439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.913175 (E_RNA)
where:
Base-Base interactions energy: -156.250
where: short stacking energy: -63.622
Base-Backbone interact. energy: -1.059
local terms energy: -99.664181
where:
bonds (distance) C4'-P energy: -27.755
bonds (distance) P-C4' energy: -26.817
flat angles C4'-P-C4' energy: -27.091
flat angles P-C4'-P energy: -13.346
tors. eta vs tors. theta energy: -4.655
Dist. restrs. and SS energy: 11.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -559.461689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.461689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.706585 (E_RNA)
where:
Base-Base interactions energy: -385.919
where: short stacking energy: -154.381
Base-Backbone interact. energy: -1.256
local terms energy: -177.531690
where:
bonds (distance) C4'-P energy: -32.922
bonds (distance) P-C4' energy: -32.437
flat angles C4'-P-C4' energy: -39.532
flat angles P-C4'-P energy: -29.013
tors. eta vs tors. theta energy: -43.629
Dist. restrs. and SS energy: 5.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -478.010181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.010181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.549506 (E_RNA)
where:
Base-Base interactions energy: -321.277
where: short stacking energy: -135.827
Base-Backbone interact. energy: -0.286
local terms energy: -162.987115
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -37.318
flat angles C4'-P-C4' energy: -33.019
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -40.402
Dist. restrs. and SS energy: 6.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -485.726354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.726354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.916412 (E_RNA)
where:
Base-Base interactions energy: -331.961
where: short stacking energy: -144.827
Base-Backbone interact. energy: 1.102
local terms energy: -166.057111
where:
bonds (distance) C4'-P energy: -38.726
bonds (distance) P-C4' energy: -33.335
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -24.842
tors. eta vs tors. theta energy: -37.827
Dist. restrs. and SS energy: 11.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -456.367536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.367536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.680656 (E_RNA)
where:
Base-Base interactions energy: -300.380
where: short stacking energy: -131.573
Base-Backbone interact. energy: -0.157
local terms energy: -161.299765
where:
bonds (distance) C4'-P energy: -34.859
bonds (distance) P-C4' energy: -24.062
flat angles C4'-P-C4' energy: -34.145
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -44.374
Dist. restrs. and SS energy: 5.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -424.088411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.088411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.571258 (E_RNA)
where:
Base-Base interactions energy: -277.757
where: short stacking energy: -130.857
Base-Backbone interact. energy: 0.745
local terms energy: -152.559590
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -34.127
flat angles C4'-P-C4' energy: -33.473
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -34.865
Dist. restrs. and SS energy: 5.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -456.383812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.383812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.401795 (E_RNA)
where:
Base-Base interactions energy: -309.847
where: short stacking energy: -143.334
Base-Backbone interact. energy: -1.684
local terms energy: -152.870867
where:
bonds (distance) C4'-P energy: -32.488
bonds (distance) P-C4' energy: -23.869
flat angles C4'-P-C4' energy: -30.513
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -41.405
Dist. restrs. and SS energy: 8.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -370.617543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.617543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.384963 (E_RNA)
where:
Base-Base interactions energy: -240.124
where: short stacking energy: -113.525
Base-Backbone interact. energy: -1.319
local terms energy: -135.942283
where:
bonds (distance) C4'-P energy: -32.952
bonds (distance) P-C4' energy: -29.149
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -16.993
tors. eta vs tors. theta energy: -25.652
Dist. restrs. and SS energy: 6.767 (S_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: 32
Temperature: 1.250000
Total energy: -331.320752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.320752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.254589 (E_RNA)
where:
Base-Base interactions energy: -214.751
where: short stacking energy: -102.123
Base-Backbone interact. energy: -0.464
local terms energy: -122.039802
where:
bonds (distance) C4'-P energy: -14.211
bonds (distance) P-C4' energy: -33.154
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -13.531
tors. eta vs tors. theta energy: -30.592
Dist. restrs. and SS energy: 5.934 (S_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: 32
Temperature: 1.300000
Total energy: -239.373140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.373140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.724619 (E_RNA)
where:
Base-Base interactions energy: -133.897
where: short stacking energy: -63.897
Base-Backbone interact. energy: -0.579
local terms energy: -111.312486
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -37.391
flat angles C4'-P-C4' energy: -21.095
flat angles P-C4'-P energy: -6.834
tors. eta vs tors. theta energy: -19.428
Dist. restrs. and SS energy: 6.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -226.342949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.342949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.715401 (E_RNA)
where:
Base-Base interactions energy: -121.042
where: short stacking energy: -75.298
Base-Backbone interact. energy: -0.532
local terms energy: -108.140991
where:
bonds (distance) C4'-P energy: -25.967
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -22.515
flat angles P-C4'-P energy: -15.885
tors. eta vs tors. theta energy: -12.706
Dist. restrs. and SS energy: 3.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -542.588208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.588208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.831492 (E_RNA)
where:
Base-Base interactions energy: -375.890
where: short stacking energy: -157.085
Base-Backbone interact. energy: -0.552
local terms energy: -172.389539
where:
bonds (distance) C4'-P energy: -33.620
bonds (distance) P-C4' energy: -35.521
flat angles C4'-P-C4' energy: -38.537
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -42.803
Dist. restrs. and SS energy: 6.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -479.712176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.712176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.800936 (E_RNA)
where:
Base-Base interactions energy: -326.525
where: short stacking energy: -134.882
Base-Backbone interact. energy: -0.517
local terms energy: -164.758582
where:
bonds (distance) C4'-P energy: -34.005
bonds (distance) P-C4' energy: -34.997
flat angles C4'-P-C4' energy: -38.246
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -36.927
Dist. restrs. and SS energy: 12.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -447.688593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.688593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.860180 (E_RNA)
where:
Base-Base interactions energy: -286.441
where: short stacking energy: -134.700
Base-Backbone interact. energy: -1.413
local terms energy: -166.005667
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -35.624
flat angles C4'-P-C4' energy: -39.595
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -39.764
Dist. restrs. and SS energy: 6.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -464.736348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.736348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.689997 (E_RNA)
where:
Base-Base interactions energy: -310.181
where: short stacking energy: -138.746
Base-Backbone interact. energy: -0.069
local terms energy: -163.949606
where:
bonds (distance) C4'-P energy: -29.804
bonds (distance) P-C4' energy: -32.611
flat angles C4'-P-C4' energy: -39.560
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -40.511
Dist. restrs. and SS energy: 4.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.509 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -453.658576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.658576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.277931 (E_RNA)
where:
Base-Base interactions energy: -287.179
where: short stacking energy: -147.653
Base-Backbone interact. energy: -0.969
local terms energy: -171.129967
where:
bonds (distance) C4'-P energy: -30.139
bonds (distance) P-C4' energy: -34.719
flat angles C4'-P-C4' energy: -34.356
flat angles P-C4'-P energy: -24.764
tors. eta vs tors. theta energy: -47.151
Dist. restrs. and SS energy: 5.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -437.781242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.781242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.539120 (E_RNA)
where:
Base-Base interactions energy: -301.307
where: short stacking energy: -129.702
Base-Backbone interact. energy: 0.400
local terms energy: -141.632122
where:
bonds (distance) C4'-P energy: -29.148
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -23.329
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -34.994
Dist. restrs. and SS energy: 4.758 (S_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: 33
Temperature: 1.200000
Total energy: -350.317759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.317759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.126834 (E_RNA)
where:
Base-Base interactions energy: -247.493
where: short stacking energy: -114.863
Base-Backbone interact. energy: 0.477
local terms energy: -110.111275
where:
bonds (distance) C4'-P energy: -18.082
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -24.045
flat angles P-C4'-P energy: -20.051
tors. eta vs tors. theta energy: -22.080
Dist. restrs. and SS energy: 6.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -291.848794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.848794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.273781 (E_RNA)
where:
Base-Base interactions energy: -180.740
where: short stacking energy: -96.117
Base-Backbone interact. energy: -2.034
local terms energy: -117.796298
where:
bonds (distance) C4'-P energy: -27.591
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -21.820
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -18.449
Dist. restrs. and SS energy: 8.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -294.139649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.139649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.080113 (E_RNA)
where:
Base-Base interactions energy: -175.922
where: short stacking energy: -85.225
Base-Backbone interact. energy: 2.624
local terms energy: -125.781666
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -34.243
flat angles C4'-P-C4' energy: -32.288
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -17.220
Dist. restrs. and SS energy: 4.940 (S_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: 33
Temperature: 1.350000
Total energy: -202.162703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.162703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.588885 (E_RNA)
where:
Base-Base interactions energy: -116.404
where: short stacking energy: -58.303
Base-Backbone interact. energy: -0.202
local terms energy: -92.982623
where:
bonds (distance) C4'-P energy: -21.282
bonds (distance) P-C4' energy: -26.382
flat angles C4'-P-C4' energy: -16.534
flat angles P-C4'-P energy: -21.713
tors. eta vs tors. theta energy: -7.071
Dist. restrs. and SS energy: 7.426 (S_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: 34
Temperature: 0.900000
Total energy: -534.636715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.636715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.119080 (E_RNA)
where:
Base-Base interactions energy: -364.715
where: short stacking energy: -144.614
Base-Backbone interact. energy: -0.942
local terms energy: -175.461427
where:
bonds (distance) C4'-P energy: -35.282
bonds (distance) P-C4' energy: -33.896
flat angles C4'-P-C4' energy: -35.035
flat angles P-C4'-P energy: -27.162
tors. eta vs tors. theta energy: -44.087
Dist. restrs. and SS energy: 6.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -481.991942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.991942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.996770 (E_RNA)
where:
Base-Base interactions energy: -336.142
where: short stacking energy: -135.414
Base-Backbone interact. energy: 1.018
local terms energy: -154.872573
where:
bonds (distance) C4'-P energy: -29.352
bonds (distance) P-C4' energy: -33.706
flat angles C4'-P-C4' energy: -40.928
flat angles P-C4'-P energy: -19.338
tors. eta vs tors. theta energy: -31.548
Dist. restrs. and SS energy: 8.005 (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: 7
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -452.948374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.948374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.764922 (E_RNA)
where:
Base-Base interactions energy: -293.235
where: short stacking energy: -132.310
Base-Backbone interact. energy: -1.277
local terms energy: -165.252904
where:
bonds (distance) C4'-P energy: -30.673
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -36.340
flat angles P-C4'-P energy: -30.020
tors. eta vs tors. theta energy: -36.267
Dist. restrs. and SS energy: 6.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -453.294322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.294322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.461291 (E_RNA)
where:
Base-Base interactions energy: -306.850
where: short stacking energy: -145.307
Base-Backbone interact. energy: -0.649
local terms energy: -151.962250
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -29.570
flat angles C4'-P-C4' energy: -34.895
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -35.587
Dist. restrs. and SS energy: 6.167 (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: 3
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -441.092188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.092188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.022238 (E_RNA)
where:
Base-Base interactions energy: -284.705
where: short stacking energy: -140.076
Base-Backbone interact. energy: -0.540
local terms energy: -161.777197
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -34.026
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -26.072
tors. eta vs tors. theta energy: -41.354
Dist. restrs. and SS energy: 5.930 (S_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: 34
Temperature: 1.150000
Total energy: -417.652886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.652886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.996521 (E_RNA)
where:
Base-Base interactions energy: -277.955
where: short stacking energy: -133.309
Base-Backbone interact. energy: 0.037
local terms energy: -147.078965
where:
bonds (distance) C4'-P energy: -32.329
bonds (distance) P-C4' energy: -23.872
flat angles C4'-P-C4' energy: -31.451
flat angles P-C4'-P energy: -23.067
tors. eta vs tors. theta energy: -36.359
Dist. restrs. and SS energy: 7.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -392.847573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.847573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.767982 (E_RNA)
where:
Base-Base interactions energy: -256.028
where: short stacking energy: -114.144
Base-Backbone interact. energy: 0.104
local terms energy: -144.843719
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -34.293
flat angles C4'-P-C4' energy: -27.706
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -31.968
Dist. restrs. and SS energy: 7.920 (S_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: 34
Temperature: 1.250000
Total energy: -302.128874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.128874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.751399 (E_RNA)
where:
Base-Base interactions energy: -177.474
where: short stacking energy: -87.423
Base-Backbone interact. energy: -0.584
local terms energy: -128.692764
where:
bonds (distance) C4'-P energy: -30.052
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -35.484
flat angles P-C4'-P energy: -14.941
tors. eta vs tors. theta energy: -22.799
Dist. restrs. and SS energy: 4.623 (S_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: 34
Temperature: 1.300000
Total energy: -295.083453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.083453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.247597 (E_RNA)
where:
Base-Base interactions energy: -181.403
where: short stacking energy: -87.124
Base-Backbone interact. energy: -0.429
local terms energy: -119.415713
where:
bonds (distance) C4'-P energy: -19.338
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -35.782
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -18.614
Dist. restrs. and SS energy: 6.164 (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: 9
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -196.145691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.145691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.768515 (E_RNA)
where:
Base-Base interactions energy: -111.640
where: short stacking energy: -72.101
Base-Backbone interact. energy: -0.253
local terms energy: -95.616890
where:
bonds (distance) C4'-P energy: -24.535
bonds (distance) P-C4' energy: -25.439
flat angles C4'-P-C4' energy: -20.825
flat angles P-C4'-P energy: -15.337
tors. eta vs tors. theta energy: -9.480
Dist. restrs. and SS energy: 10.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -549.170885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.170885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.307179 (E_RNA)
where:
Base-Base interactions energy: -378.231
where: short stacking energy: -157.750
Base-Backbone interact. energy: -1.041
local terms energy: -176.035419
where:
bonds (distance) C4'-P energy: -31.472
bonds (distance) P-C4' energy: -38.363
flat angles C4'-P-C4' energy: -36.801
flat angles P-C4'-P energy: -25.357
tors. eta vs tors. theta energy: -44.042
Dist. restrs. and SS energy: 6.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -472.807605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.807605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.056203 (E_RNA)
where:
Base-Base interactions energy: -310.914
where: short stacking energy: -122.181
Base-Backbone interact. energy: -1.104
local terms energy: -167.038283
where:
bonds (distance) C4'-P energy: -37.885
bonds (distance) P-C4' energy: -30.876
flat angles C4'-P-C4' energy: -34.987
flat angles P-C4'-P energy: -26.680
tors. eta vs tors. theta energy: -36.610
Dist. restrs. and SS energy: 6.249 (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: 4
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -457.224400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.224400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.777693 (E_RNA)
where:
Base-Base interactions energy: -315.821
where: short stacking energy: -127.736
Base-Backbone interact. energy: -2.513
local terms energy: -148.443807
where:
bonds (distance) C4'-P energy: -25.328
bonds (distance) P-C4' energy: -35.911
flat angles C4'-P-C4' energy: -36.381
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -32.567
Dist. restrs. and SS energy: 9.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -458.871869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.871869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.913075 (E_RNA)
where:
Base-Base interactions energy: -311.099
where: short stacking energy: -137.180
Base-Backbone interact. energy: -0.990
local terms energy: -153.287405
where:
bonds (distance) C4'-P energy: -31.083
bonds (distance) P-C4' energy: -34.313
flat angles C4'-P-C4' energy: -37.675
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -30.962
Dist. restrs. and SS energy: 6.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -435.058506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.058506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.262872 (E_RNA)
where:
Base-Base interactions energy: -281.671
where: short stacking energy: -118.295
Base-Backbone interact. energy: -1.012
local terms energy: -159.579243
where:
bonds (distance) C4'-P energy: -32.970
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -38.571
flat angles P-C4'-P energy: -22.535
tors. eta vs tors. theta energy: -37.510
Dist. restrs. and SS energy: 7.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -429.350923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.350923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.243928 (E_RNA)
where:
Base-Base interactions energy: -283.237
where: short stacking energy: -128.932
Base-Backbone interact. energy: -1.112
local terms energy: -150.894539
where:
bonds (distance) C4'-P energy: -28.063
bonds (distance) P-C4' energy: -26.603
flat angles C4'-P-C4' energy: -35.326
flat angles P-C4'-P energy: -23.247
tors. eta vs tors. theta energy: -37.655
Dist. restrs. and SS energy: 5.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -361.270516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.270516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.190992 (E_RNA)
where:
Base-Base interactions energy: -247.905
where: short stacking energy: -109.135
Base-Backbone interact. energy: -1.388
local terms energy: -117.897370
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -34.474
flat angles C4'-P-C4' energy: -16.817
flat angles P-C4'-P energy: -14.934
tors. eta vs tors. theta energy: -25.358
Dist. restrs. and SS energy: 5.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -333.652969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.652969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.040783 (E_RNA)
where:
Base-Base interactions energy: -206.943
where: short stacking energy: -94.551
Base-Backbone interact. energy: -1.333
local terms energy: -132.102704
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -16.641
tors. eta vs tors. theta energy: -28.302
Dist. restrs. and SS energy: 6.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -287.482034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.482034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.872975 (E_RNA)
where:
Base-Base interactions energy: -184.844
where: short stacking energy: -96.787
Base-Backbone interact. energy: -0.963
local terms energy: -107.066544
where:
bonds (distance) C4'-P energy: -33.075
bonds (distance) P-C4' energy: -29.816
flat angles C4'-P-C4' energy: -25.118
flat angles P-C4'-P energy: 1.559
tors. eta vs tors. theta energy: -20.617
Dist. restrs. and SS energy: 5.391 (S_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: 35
Temperature: 1.350000
Total energy: -184.960332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.960332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.197087 (E_RNA)
where:
Base-Base interactions energy: -99.266
where: short stacking energy: -57.329
Base-Backbone interact. energy: -0.494
local terms energy: -93.437201
where:
bonds (distance) C4'-P energy: -25.432
bonds (distance) P-C4' energy: -31.897
flat angles C4'-P-C4' energy: -16.629
flat angles P-C4'-P energy: -14.913
tors. eta vs tors. theta energy: -4.565
Dist. restrs. and SS energy: 8.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -513.134046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.134046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.042312 (E_RNA)
where:
Base-Base interactions energy: -338.215
where: short stacking energy: -159.094
Base-Backbone interact. energy: -0.670
local terms energy: -180.157037
where:
bonds (distance) C4'-P energy: -34.292
bonds (distance) P-C4' energy: -33.681
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -33.643
tors. eta vs tors. theta energy: -42.956
Dist. restrs. and SS energy: 5.908 (S_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: -485.298480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.298480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.011750 (E_RNA)
where:
Base-Base interactions energy: -318.038
where: short stacking energy: -150.902
Base-Backbone interact. energy: -0.879
local terms energy: -173.348065
where:
bonds (distance) C4'-P energy: -32.715
bonds (distance) P-C4' energy: -32.421
flat angles C4'-P-C4' energy: -35.787
flat angles P-C4'-P energy: -25.247
tors. eta vs tors. theta energy: -47.179
Dist. restrs. and SS energy: 5.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -472.897690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.897690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.699594 (E_RNA)
where:
Base-Base interactions energy: -317.829
where: short stacking energy: -141.692
Base-Backbone interact. energy: -0.418
local terms energy: -161.181076
where:
bonds (distance) C4'-P energy: -31.584
bonds (distance) P-C4' energy: -31.655
flat angles C4'-P-C4' energy: -37.144
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -39.152
Dist. restrs. and SS energy: 5.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -459.374741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.374741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.080153 (E_RNA)
where:
Base-Base interactions energy: -311.181
where: short stacking energy: -132.772
Base-Backbone interact. energy: -0.920
local terms energy: -155.979158
where:
bonds (distance) C4'-P energy: -32.901
bonds (distance) P-C4' energy: -31.267
flat angles C4'-P-C4' energy: -28.644
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -40.783
Dist. restrs. and SS energy: 8.705 (S_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: 36
Temperature: 1.100000
Total energy: -446.319513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.319513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.161750 (E_RNA)
where:
Base-Base interactions energy: -323.745
where: short stacking energy: -142.264
Base-Backbone interact. energy: -0.250
local terms energy: -129.167387
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -25.965
flat angles C4'-P-C4' energy: -21.458
flat angles P-C4'-P energy: -17.192
tors. eta vs tors. theta energy: -37.907
Dist. restrs. and SS energy: 6.842 (S_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: 36
Temperature: 1.150000
Total energy: -413.725378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.725378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.651858 (E_RNA)
where:
Base-Base interactions energy: -275.560
where: short stacking energy: -125.780
Base-Backbone interact. energy: -0.229
local terms energy: -141.863456
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -22.434
flat angles C4'-P-C4' energy: -33.240
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -36.683
Dist. restrs. and SS energy: 3.926 (S_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: 36
Temperature: 1.200000
Total energy: -369.903450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.903450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.915354 (E_RNA)
where:
Base-Base interactions energy: -239.101
where: short stacking energy: -122.019
Base-Backbone interact. energy: -0.188
local terms energy: -138.626770
where:
bonds (distance) C4'-P energy: -23.590
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -35.379
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -30.098
Dist. restrs. and SS energy: 8.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -328.221203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.221203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.782720 (E_RNA)
where:
Base-Base interactions energy: -202.327
where: short stacking energy: -104.036
Base-Backbone interact. energy: -0.408
local terms energy: -132.048436
where:
bonds (distance) C4'-P energy: -33.246
bonds (distance) P-C4' energy: -17.296
flat angles C4'-P-C4' energy: -30.814
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -25.542
Dist. restrs. and SS energy: 6.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -276.829500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.829500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.685927 (E_RNA)
where:
Base-Base interactions energy: -175.068
where: short stacking energy: -81.401
Base-Backbone interact. energy: -0.981
local terms energy: -106.636927
where:
bonds (distance) C4'-P energy: -30.331
bonds (distance) P-C4' energy: -25.659
flat angles C4'-P-C4' energy: -21.991
flat angles P-C4'-P energy: -19.844
tors. eta vs tors. theta energy: -8.812
Dist. restrs. and SS energy: 5.856 (S_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: 36
Temperature: 1.350000
Total energy: -204.029875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.029875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.844690 (E_RNA)
where:
Base-Base interactions energy: -106.007
where: short stacking energy: -63.983
Base-Backbone interact. energy: 3.687
local terms energy: -109.525455
where:
bonds (distance) C4'-P energy: -23.846
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -34.293
flat angles P-C4'-P energy: -16.402
tors. eta vs tors. theta energy: -5.662
Dist. restrs. and SS energy: 7.815 (S_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: 37
Temperature: 0.900000
Total energy: -530.512553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.512553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.897373 (E_RNA)
where:
Base-Base interactions energy: -353.805
where: short stacking energy: -140.056
Base-Backbone interact. energy: -1.715
local terms energy: -181.378178
where:
bonds (distance) C4'-P energy: -36.851
bonds (distance) P-C4' energy: -39.790
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -28.933
tors. eta vs tors. theta energy: -41.032
Dist. restrs. and SS energy: 6.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -486.046039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.046039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.994294 (E_RNA)
where:
Base-Base interactions energy: -328.464
where: short stacking energy: -155.414
Base-Backbone interact. energy: 0.054
local terms energy: -165.927088
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -35.571
flat angles C4'-P-C4' energy: -36.958
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -41.176
Dist. restrs. and SS energy: 6.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -464.589720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.589720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.085101 (E_RNA)
where:
Base-Base interactions energy: -317.415
where: short stacking energy: -140.500
Base-Backbone interact. energy: -0.381
local terms energy: -153.289125
where:
bonds (distance) C4'-P energy: -32.276
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -34.127
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -37.582
Dist. restrs. and SS energy: 6.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -467.143514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.143514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.419083 (E_RNA)
where:
Base-Base interactions energy: -314.223
where: short stacking energy: -140.288
Base-Backbone interact. energy: -0.197
local terms energy: -158.999198
where:
bonds (distance) C4'-P energy: -28.492
bonds (distance) P-C4' energy: -32.120
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -25.713
tors. eta vs tors. theta energy: -41.586
Dist. restrs. and SS energy: 6.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -448.715071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.715071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.204030 (E_RNA)
where:
Base-Base interactions energy: -302.720
where: short stacking energy: -123.616
Base-Backbone interact. energy: -0.787
local terms energy: -155.696262
where:
bonds (distance) C4'-P energy: -29.976
bonds (distance) P-C4' energy: -30.973
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -25.614
tors. eta vs tors. theta energy: -38.524
Dist. restrs. and SS energy: 10.489 (S_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: 37
Temperature: 1.150000
Total energy: -444.116273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.116273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.627641 (E_RNA)
where:
Base-Base interactions energy: -287.538
where: short stacking energy: -129.213
Base-Backbone interact. energy: -0.515
local terms energy: -162.574425
where:
bonds (distance) C4'-P energy: -35.423
bonds (distance) P-C4' energy: -34.655
flat angles C4'-P-C4' energy: -30.177
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -38.095
Dist. restrs. and SS energy: 6.511 (S_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: 37
Temperature: 1.200000
Total energy: -374.184116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.184116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.265746 (E_RNA)
where:
Base-Base interactions energy: -230.230
where: short stacking energy: -115.523
Base-Backbone interact. energy: 0.954
local terms energy: -150.990486
where:
bonds (distance) C4'-P energy: -29.063
bonds (distance) P-C4' energy: -34.552
flat angles C4'-P-C4' energy: -36.728
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -32.308
Dist. restrs. and SS energy: 6.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -315.544175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.544175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.709633 (E_RNA)
where:
Base-Base interactions energy: -195.959
where: short stacking energy: -78.138
Base-Backbone interact. energy: -1.442
local terms energy: -122.308529
where:
bonds (distance) C4'-P energy: -26.506
bonds (distance) P-C4' energy: -37.243
flat angles C4'-P-C4' energy: -35.637
flat angles P-C4'-P energy: -15.752
tors. eta vs tors. theta energy: -7.170
Dist. restrs. and SS energy: 4.165 (S_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: 37
Temperature: 1.300000
Total energy: -263.598286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.598286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.258720 (E_RNA)
where:
Base-Base interactions energy: -159.048
where: short stacking energy: -77.940
Base-Backbone interact. energy: -0.355
local terms energy: -110.855383
where:
bonds (distance) C4'-P energy: -18.630
bonds (distance) P-C4' energy: -34.062
flat angles C4'-P-C4' energy: -22.442
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -11.653
Dist. restrs. and SS energy: 6.660 (S_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: 37
Temperature: 1.350000
Total energy: -205.464555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.464555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.173890 (E_RNA)
where:
Base-Base interactions energy: -123.726
where: short stacking energy: -54.327
Base-Backbone interact. energy: 0.917
local terms energy: -91.365236
where:
bonds (distance) C4'-P energy: -18.822
bonds (distance) P-C4' energy: -33.840
flat angles C4'-P-C4' energy: -23.712
flat angles P-C4'-P energy: -13.931
tors. eta vs tors. theta energy: -1.059
Dist. restrs. and SS energy: 8.709 (S_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: 38
Temperature: 0.900000
Total energy: -525.305391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.305391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.071394 (E_RNA)
where:
Base-Base interactions energy: -344.480
where: short stacking energy: -155.322
Base-Backbone interact. energy: -0.460
local terms energy: -186.131412
where:
bonds (distance) C4'-P energy: -38.161
bonds (distance) P-C4' energy: -37.491
flat angles C4'-P-C4' energy: -38.376
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -48.288
Dist. restrs. and SS energy: 5.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -470.203227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.203227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.611636 (E_RNA)
where:
Base-Base interactions energy: -313.898
where: short stacking energy: -148.791
Base-Backbone interact. energy: 0.575
local terms energy: -163.287983
where:
bonds (distance) C4'-P energy: -36.259
bonds (distance) P-C4' energy: -35.109
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -36.085
Dist. restrs. and SS energy: 6.408 (S_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: 38
Temperature: 1.000000
Total energy: -464.776785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.776785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.395035 (E_RNA)
where:
Base-Base interactions energy: -303.134
where: short stacking energy: -133.555
Base-Backbone interact. energy: -0.546
local terms energy: -167.508604
where:
bonds (distance) C4'-P energy: -33.869
bonds (distance) P-C4' energy: -38.352
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -42.764
Dist. restrs. and SS energy: 5.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -443.152255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.152255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.749596 (E_RNA)
where:
Base-Base interactions energy: -302.143
where: short stacking energy: -122.358
Base-Backbone interact. energy: -2.099
local terms energy: -145.507551
where:
bonds (distance) C4'-P energy: -27.980
bonds (distance) P-C4' energy: -32.546
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -13.436
tors. eta vs tors. theta energy: -38.851
Dist. restrs. and SS energy: 6.597 (S_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: 38
Temperature: 1.100000
Total energy: -443.715126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.715126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.807824 (E_RNA)
where:
Base-Base interactions energy: -307.114
where: short stacking energy: -137.476
Base-Backbone interact. energy: 0.413
local terms energy: -148.106841
where:
bonds (distance) C4'-P energy: -23.167
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -33.584
flat angles P-C4'-P energy: -23.975
tors. eta vs tors. theta energy: -39.904
Dist. restrs. and SS energy: 11.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -421.102125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.102125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.052314 (E_RNA)
where:
Base-Base interactions energy: -280.723
where: short stacking energy: -129.727
Base-Backbone interact. energy: -0.178
local terms energy: -146.150593
where:
bonds (distance) C4'-P energy: -26.816
bonds (distance) P-C4' energy: -25.796
flat angles C4'-P-C4' energy: -38.903
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -33.164
Dist. restrs. and SS energy: 5.950 (S_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: 38
Temperature: 1.200000
Total energy: -374.452588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.452588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.920471 (E_RNA)
where:
Base-Base interactions energy: -232.447
where: short stacking energy: -96.649
Base-Backbone interact. energy: -1.628
local terms energy: -147.845094
where:
bonds (distance) C4'-P energy: -27.971
bonds (distance) P-C4' energy: -28.101
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -37.360
Dist. restrs. and SS energy: 7.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -314.182199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.182199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.455933 (E_RNA)
where:
Base-Base interactions energy: -185.753
where: short stacking energy: -89.747
Base-Backbone interact. energy: -0.686
local terms energy: -134.017079
where:
bonds (distance) C4'-P energy: -31.501
bonds (distance) P-C4' energy: -36.576
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -13.954
Dist. restrs. and SS energy: 6.274 (S_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: 38
Temperature: 1.300000
Total energy: -300.814785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.814785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.623148 (E_RNA)
where:
Base-Base interactions energy: -190.909
where: short stacking energy: -95.643
Base-Backbone interact. energy: 0.227
local terms energy: -115.941166
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -29.926
flat angles C4'-P-C4' energy: -26.699
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -18.717
Dist. restrs. and SS energy: 5.808 (S_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: 38
Temperature: 1.350000
Total energy: -232.943592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.943592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.053305 (E_RNA)
where:
Base-Base interactions energy: -133.564
where: short stacking energy: -71.282
Base-Backbone interact. energy: 1.659
local terms energy: -110.148002
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -34.964
flat angles C4'-P-C4' energy: -24.101
flat angles P-C4'-P energy: -17.558
tors. eta vs tors. theta energy: -9.624
Dist. restrs. and SS energy: 9.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -520.242237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.242237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.039949 (E_RNA)
where:
Base-Base interactions energy: -353.005
where: short stacking energy: -164.936
Base-Backbone interact. energy: -0.331
local terms energy: -172.703221
where:
bonds (distance) C4'-P energy: -30.313
bonds (distance) P-C4' energy: -34.714
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -28.781
tors. eta vs tors. theta energy: -46.173
Dist. restrs. and SS energy: 5.798 (S_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: 39
Temperature: 0.950000
Total energy: -481.689083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.689083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.878655 (E_RNA)
where:
Base-Base interactions energy: -314.335
where: short stacking energy: -136.492
Base-Backbone interact. energy: 0.542
local terms energy: -173.085350
where:
bonds (distance) C4'-P energy: -37.649
bonds (distance) P-C4' energy: -38.881
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -27.812
tors. eta vs tors. theta energy: -36.394
Dist. restrs. and SS energy: 5.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -459.757648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.757648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.343226 (E_RNA)
where:
Base-Base interactions energy: -312.765
where: short stacking energy: -135.592
Base-Backbone interact. energy: -0.314
local terms energy: -156.365879
where:
bonds (distance) C4'-P energy: -32.168
bonds (distance) P-C4' energy: -35.146
flat angles C4'-P-C4' energy: -29.654
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -37.939
Dist. restrs. and SS energy: 8.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -463.193068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.193068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.205528 (E_RNA)
where:
Base-Base interactions energy: -329.546
where: short stacking energy: -138.008
Base-Backbone interact. energy: -0.430
local terms energy: -144.229900
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -27.666
flat angles C4'-P-C4' energy: -34.574
flat angles P-C4'-P energy: -14.002
tors. eta vs tors. theta energy: -40.581
Dist. restrs. and SS energy: 11.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -445.437308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.437308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.775550 (E_RNA)
where:
Base-Base interactions energy: -308.812
where: short stacking energy: -124.882
Base-Backbone interact. energy: -0.901
local terms energy: -142.063266
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -29.581
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -32.372
Dist. restrs. and SS energy: 6.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -404.588499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.588499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.166144 (E_RNA)
where:
Base-Base interactions energy: -271.451
where: short stacking energy: -113.432
Base-Backbone interact. energy: -0.473
local terms energy: -139.241923
where:
bonds (distance) C4'-P energy: -19.054
bonds (distance) P-C4' energy: -31.003
flat angles C4'-P-C4' energy: -38.595
flat angles P-C4'-P energy: -20.061
tors. eta vs tors. theta energy: -30.529
Dist. restrs. and SS energy: 6.578 (S_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: 39
Temperature: 1.200000
Total energy: -365.499887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.499887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.654519 (E_RNA)
where:
Base-Base interactions energy: -235.476
where: short stacking energy: -102.909
Base-Backbone interact. energy: -0.744
local terms energy: -134.433643
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -30.462
flat angles C4'-P-C4' energy: -35.902
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -21.579
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -299.348626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.348626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.793175 (E_RNA)
where:
Base-Base interactions energy: -178.226
where: short stacking energy: -97.257
Base-Backbone interact. energy: -0.334
local terms energy: -126.232961
where:
bonds (distance) C4'-P energy: -33.981
bonds (distance) P-C4' energy: -31.582
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -9.581
tors. eta vs tors. theta energy: -19.940
Dist. restrs. and SS energy: 5.445 (S_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: 39
Temperature: 1.300000
Total energy: -293.056415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.056415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.471659 (E_RNA)
where:
Base-Base interactions energy: -182.453
where: short stacking energy: -87.120
Base-Backbone interact. energy: -2.522
local terms energy: -114.496951
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -23.676
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -15.274
Dist. restrs. and SS energy: 6.415 (S_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: 39
Temperature: 1.350000
Total energy: -207.425657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.425657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.847972 (E_RNA)
where:
Base-Base interactions energy: -107.267
where: short stacking energy: -73.649
Base-Backbone interact. energy: -0.383
local terms energy: -111.197619
where:
bonds (distance) C4'-P energy: -30.863
bonds (distance) P-C4' energy: -24.210
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -16.438
tors. eta vs tors. theta energy: -9.042
Dist. restrs. and SS energy: 11.422 (S_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: 40
Temperature: 0.900000
Total energy: -537.097132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.097132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.508162 (E_RNA)
where:
Base-Base interactions energy: -368.885
where: short stacking energy: -149.250
Base-Backbone interact. energy: -0.359
local terms energy: -174.264015
where:
bonds (distance) C4'-P energy: -35.726
bonds (distance) P-C4' energy: -33.953
flat angles C4'-P-C4' energy: -35.499
flat angles P-C4'-P energy: -18.714
tors. eta vs tors. theta energy: -50.371
Dist. restrs. and SS energy: 6.411 (S_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: 40
Temperature: 0.950000
Total energy: -491.886926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.886926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.828290 (E_RNA)
where:
Base-Base interactions energy: -324.955
where: short stacking energy: -139.411
Base-Backbone interact. energy: -0.352
local terms energy: -172.521554
where:
bonds (distance) C4'-P energy: -35.943
bonds (distance) P-C4' energy: -38.776
flat angles C4'-P-C4' energy: -31.174
flat angles P-C4'-P energy: -26.283
tors. eta vs tors. theta energy: -40.345
Dist. restrs. and SS energy: 5.941 (S_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: -477.317999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.317999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.787231 (E_RNA)
where:
Base-Base interactions energy: -327.859
where: short stacking energy: -132.093
Base-Backbone interact. energy: 0.557
local terms energy: -160.484887
where:
bonds (distance) C4'-P energy: -36.749
bonds (distance) P-C4' energy: -31.928
flat angles C4'-P-C4' energy: -34.676
flat angles P-C4'-P energy: -20.905
tors. eta vs tors. theta energy: -36.227
Dist. restrs. and SS energy: 10.469 (S_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: 40
Temperature: 1.050000
Total energy: -452.294130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.294130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.491439 (E_RNA)
where:
Base-Base interactions energy: -306.417
where: short stacking energy: -127.830
Base-Backbone interact. energy: -0.934
local terms energy: -150.140065
where:
bonds (distance) C4'-P energy: -32.740
bonds (distance) P-C4' energy: -30.702
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -31.420
Dist. restrs. and SS energy: 5.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -455.433206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.433206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.127595 (E_RNA)
where:
Base-Base interactions energy: -314.130
where: short stacking energy: -120.125
Base-Backbone interact. energy: -0.183
local terms energy: -146.813808
where:
bonds (distance) C4'-P energy: -32.628
bonds (distance) P-C4' energy: -25.795
flat angles C4'-P-C4' energy: -35.591
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -35.117
Dist. restrs. and SS energy: 5.694 (S_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: 40
Temperature: 1.150000
Total energy: -423.736651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.736651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.690662 (E_RNA)
where:
Base-Base interactions energy: -275.531
where: short stacking energy: -129.553
Base-Backbone interact. energy: -0.318
local terms energy: -152.841414
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -31.745
flat angles C4'-P-C4' energy: -30.206
flat angles P-C4'-P energy: -15.827
tors. eta vs tors. theta energy: -46.029
Dist. restrs. and SS energy: 4.954 (S_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: -370.780324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.780324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.271840 (E_RNA)
where:
Base-Base interactions energy: -233.799
where: short stacking energy: -104.705
Base-Backbone interact. energy: -0.250
local terms energy: -141.222933
where:
bonds (distance) C4'-P energy: -32.682
bonds (distance) P-C4' energy: -34.353
flat angles C4'-P-C4' energy: -27.132
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -24.270
Dist. restrs. and SS energy: 4.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -281.370420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.370420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.556284 (E_RNA)
where:
Base-Base interactions energy: -175.104
where: short stacking energy: -94.029
Base-Backbone interact. energy: -0.408
local terms energy: -111.043905
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -20.857
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -16.535
tors. eta vs tors. theta energy: -13.643
Dist. restrs. and SS energy: 5.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -276.189738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.189738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.997784 (E_RNA)
where:
Base-Base interactions energy: -160.786
where: short stacking energy: -85.064
Base-Backbone interact. energy: 2.579
local terms energy: -126.790897
where:
bonds (distance) C4'-P energy: -32.162
bonds (distance) P-C4' energy: -35.521
flat angles C4'-P-C4' energy: -25.685
flat angles P-C4'-P energy: -13.557
tors. eta vs tors. theta energy: -19.866
Dist. restrs. and SS energy: 8.808 (S_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: 40
Temperature: 1.350000
Total energy: -204.530578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.530578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.495146 (E_RNA)
where:
Base-Base interactions energy: -116.658
where: short stacking energy: -52.217
Base-Backbone interact. energy: -0.078
local terms energy: -98.869354
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -33.904
flat angles C4'-P-C4' energy: -26.489
flat angles P-C4'-P energy: -6.573
tors. eta vs tors. theta energy: -4.289
Dist. restrs. and SS energy: 10.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -538.901379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.901379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.114547 (E_RNA)
where:
Base-Base interactions energy: -372.442
where: short stacking energy: -162.433
Base-Backbone interact. energy: -0.246
local terms energy: -172.500257
where:
bonds (distance) C4'-P energy: -31.709
bonds (distance) P-C4' energy: -31.928
flat angles C4'-P-C4' energy: -41.796
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -46.146
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -491.820579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.820579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.273789 (E_RNA)
where:
Base-Base interactions energy: -333.053
where: short stacking energy: -144.254
Base-Backbone interact. energy: -1.095
local terms energy: -163.126222
where:
bonds (distance) C4'-P energy: -31.979
bonds (distance) P-C4' energy: -35.966
flat angles C4'-P-C4' energy: -34.525
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -36.672
Dist. restrs. and SS energy: 5.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -478.023556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.023556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.332771 (E_RNA)
where:
Base-Base interactions energy: -323.374
where: short stacking energy: -136.076
Base-Backbone interact. energy: -0.727
local terms energy: -164.232582
where:
bonds (distance) C4'-P energy: -28.886
bonds (distance) P-C4' energy: -35.145
flat angles C4'-P-C4' energy: -38.229
flat angles P-C4'-P energy: -23.614
tors. eta vs tors. theta energy: -38.358
Dist. restrs. and SS energy: 10.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -491.615951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.615951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.826460 (E_RNA)
where:
Base-Base interactions energy: -339.421
where: short stacking energy: -131.674
Base-Backbone interact. energy: -0.847
local terms energy: -155.557868
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -30.805
flat angles C4'-P-C4' energy: -33.022
flat angles P-C4'-P energy: -24.909
tors. eta vs tors. theta energy: -39.868
Dist. restrs. and SS energy: 4.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -444.791009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.791009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.411678 (E_RNA)
where:
Base-Base interactions energy: -308.579
where: short stacking energy: -129.091
Base-Backbone interact. energy: -1.349
local terms energy: -141.484546
where:
bonds (distance) C4'-P energy: -21.773
bonds (distance) P-C4' energy: -34.544
flat angles C4'-P-C4' energy: -32.712
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -33.305
Dist. restrs. and SS energy: 6.621 (S_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: 41
Temperature: 1.150000
Total energy: -452.484133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.484133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.427281 (E_RNA)
where:
Base-Base interactions energy: -310.036
where: short stacking energy: -134.980
Base-Backbone interact. energy: -0.843
local terms energy: -147.548224
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -28.003
tors. eta vs tors. theta energy: -37.355
Dist. restrs. and SS energy: 5.943 (S_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: 41
Temperature: 1.200000
Total energy: -369.981675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.981675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.967376 (E_RNA)
where:
Base-Base interactions energy: -232.992
where: short stacking energy: -103.726
Base-Backbone interact. energy: -0.142
local terms energy: -142.833177
where:
bonds (distance) C4'-P energy: -32.619
bonds (distance) P-C4' energy: -25.140
flat angles C4'-P-C4' energy: -35.389
flat angles P-C4'-P energy: -22.210
tors. eta vs tors. theta energy: -27.476
Dist. restrs. and SS energy: 5.986 (S_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: 41
Temperature: 1.250000
Total energy: -301.078599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.078599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.318117 (E_RNA)
where:
Base-Base interactions energy: -188.966
where: short stacking energy: -93.164
Base-Backbone interact. energy: -0.752
local terms energy: -116.600430
where:
bonds (distance) C4'-P energy: -30.167
bonds (distance) P-C4' energy: -30.352
flat angles C4'-P-C4' energy: -24.050
flat angles P-C4'-P energy: -21.707
tors. eta vs tors. theta energy: -10.324
Dist. restrs. and SS energy: 5.240 (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: 5
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -237.040820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.040820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.470325 (E_RNA)
where:
Base-Base interactions energy: -137.416
where: short stacking energy: -66.184
Base-Backbone interact. energy: -0.557
local terms energy: -106.581628
where:
bonds (distance) C4'-P energy: -29.978
bonds (distance) P-C4' energy: -20.040
flat angles C4'-P-C4' energy: -24.327
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -10.425
Dist. restrs. and SS energy: 6.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -219.579823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.579823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.891081 (E_RNA)
where:
Base-Base interactions energy: -127.824
where: short stacking energy: -64.447
Base-Backbone interact. energy: 2.251
local terms energy: -108.499655
where:
bonds (distance) C4'-P energy: -34.627
bonds (distance) P-C4' energy: -26.162
flat angles C4'-P-C4' energy: -20.585
flat angles P-C4'-P energy: -19.825
tors. eta vs tors. theta energy: -7.302
Dist. restrs. and SS energy: 12.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -528.944541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.944541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.512367 (E_RNA)
where:
Base-Base interactions energy: -356.131
where: short stacking energy: -156.908
Base-Backbone interact. energy: -0.333
local terms energy: -179.048566
where:
bonds (distance) C4'-P energy: -31.481
bonds (distance) P-C4' energy: -37.198
flat angles C4'-P-C4' energy: -33.818
flat angles P-C4'-P energy: -27.000
tors. eta vs tors. theta energy: -49.551
Dist. restrs. and SS energy: 6.568 (S_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: 42
Temperature: 0.950000
Total energy: -490.479965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.479965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.163155 (E_RNA)
where:
Base-Base interactions energy: -334.754
where: short stacking energy: -153.844
Base-Backbone interact. energy: -0.113
local terms energy: -161.295636
where:
bonds (distance) C4'-P energy: -26.330
bonds (distance) P-C4' energy: -30.880
flat angles C4'-P-C4' energy: -35.003
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -43.389
Dist. restrs. and SS energy: 5.683 (S_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: 42
Temperature: 1.000000
Total energy: -523.978858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.978858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.384655 (E_RNA)
where:
Base-Base interactions energy: -368.713
where: short stacking energy: -146.833
Base-Backbone interact. energy: -0.834
local terms energy: -159.837557
where:
bonds (distance) C4'-P energy: -36.032
bonds (distance) P-C4' energy: -33.817
flat angles C4'-P-C4' energy: -32.629
flat angles P-C4'-P energy: -9.349
tors. eta vs tors. theta energy: -48.010
Dist. restrs. and SS energy: 5.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -469.851698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.851698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.014569 (E_RNA)
where:
Base-Base interactions energy: -329.912
where: short stacking energy: -129.567
Base-Backbone interact. energy: -1.415
local terms energy: -148.687911
where:
bonds (distance) C4'-P energy: -29.205
bonds (distance) P-C4' energy: -33.459
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -32.395
Dist. restrs. and SS energy: 10.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -456.502530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.502530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.406261 (E_RNA)
where:
Base-Base interactions energy: -309.824
where: short stacking energy: -141.636
Base-Backbone interact. energy: -0.930
local terms energy: -151.652365
where:
bonds (distance) C4'-P energy: -35.518
bonds (distance) P-C4' energy: -32.786
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -16.097
tors. eta vs tors. theta energy: -37.043
Dist. restrs. and SS energy: 5.904 (S_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: 42
Temperature: 1.150000
Total energy: -427.092929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.092929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.112842 (E_RNA)
where:
Base-Base interactions energy: -286.644
where: short stacking energy: -134.960
Base-Backbone interact. energy: -0.594
local terms energy: -147.702829
where:
bonds (distance) C4'-P energy: -27.338
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -35.201
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -39.593
Dist. restrs. and SS energy: 7.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -397.202630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.202630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.073102 (E_RNA)
where:
Base-Base interactions energy: -250.801
where: short stacking energy: -107.085
Base-Backbone interact. energy: -0.565
local terms energy: -151.706178
where:
bonds (distance) C4'-P energy: -27.426
bonds (distance) P-C4' energy: -37.219
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -19.338
tors. eta vs tors. theta energy: -37.125
Dist. restrs. and SS energy: 5.870 (S_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: 42
Temperature: 1.250000
Total energy: -293.260215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.260215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.653116 (E_RNA)
where:
Base-Base interactions energy: -166.821
where: short stacking energy: -85.305
Base-Backbone interact. energy: -0.651
local terms energy: -131.180384
where:
bonds (distance) C4'-P energy: -34.599
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -29.194
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -15.604
Dist. restrs. and SS energy: 5.393 (S_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: 42
Temperature: 1.300000
Total energy: -232.165495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.165495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.978265 (E_RNA)
where:
Base-Base interactions energy: -136.811
where: short stacking energy: -62.035
Base-Backbone interact. energy: 0.762
local terms energy: -106.930083
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -26.530
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -18.809
tors. eta vs tors. theta energy: -10.963
Dist. restrs. and SS energy: 10.813 (S_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: 42
Temperature: 1.350000
Total energy: -266.394645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.394645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.495457 (E_RNA)
where:
Base-Base interactions energy: -156.939
where: short stacking energy: -82.156
Base-Backbone interact. energy: -0.568
local terms energy: -113.988430
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -28.372
flat angles C4'-P-C4' energy: -22.435
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -14.482
Dist. restrs. and SS energy: 5.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -526.541647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.541647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.478241 (E_RNA)
where:
Base-Base interactions energy: -358.441
where: short stacking energy: -159.447
Base-Backbone interact. energy: -1.198
local terms energy: -171.839758
where:
bonds (distance) C4'-P energy: -29.539
bonds (distance) P-C4' energy: -34.126
flat angles C4'-P-C4' energy: -35.493
flat angles P-C4'-P energy: -26.156
tors. eta vs tors. theta energy: -46.527
Dist. restrs. and SS energy: 4.937 (S_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: -540.163857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.163857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.459856 (E_RNA)
where:
Base-Base interactions energy: -397.865
where: short stacking energy: -157.667
Base-Backbone interact. energy: -0.435
local terms energy: -147.160263
where:
bonds (distance) C4'-P energy: -28.418
bonds (distance) P-C4' energy: -26.014
flat angles C4'-P-C4' energy: -28.602
flat angles P-C4'-P energy: -15.904
tors. eta vs tors. theta energy: -48.222
Dist. restrs. and SS energy: 5.296 (S_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: -494.018416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.018416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.759605 (E_RNA)
where:
Base-Base interactions energy: -343.125
where: short stacking energy: -133.140
Base-Backbone interact. energy: -0.225
local terms energy: -156.409537
where:
bonds (distance) C4'-P energy: -27.421
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -38.604
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -37.672
Dist. restrs. and SS energy: 5.741 (S_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: 43
Temperature: 1.050000
Total energy: -488.819643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.819643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.296911 (E_RNA)
where:
Base-Base interactions energy: -319.900
where: short stacking energy: -145.247
Base-Backbone interact. energy: -0.142
local terms energy: -174.255001
where:
bonds (distance) C4'-P energy: -32.926
bonds (distance) P-C4' energy: -30.894
flat angles C4'-P-C4' energy: -35.911
flat angles P-C4'-P energy: -28.345
tors. eta vs tors. theta energy: -46.178
Dist. restrs. and SS energy: 5.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -425.195205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.195205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.031851 (E_RNA)
where:
Base-Base interactions energy: -283.389
where: short stacking energy: -120.060
Base-Backbone interact. energy: -0.454
local terms energy: -155.188921
where:
bonds (distance) C4'-P energy: -34.019
bonds (distance) P-C4' energy: -33.232
flat angles C4'-P-C4' energy: -25.967
flat angles P-C4'-P energy: -24.790
tors. eta vs tors. theta energy: -37.181
Dist. restrs. and SS energy: 13.837 (S_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: 43
Temperature: 1.150000
Total energy: -425.382601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.382601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.942610 (E_RNA)
where:
Base-Base interactions energy: -284.950
where: short stacking energy: -131.977
Base-Backbone interact. energy: -0.502
local terms energy: -144.490471
where:
bonds (distance) C4'-P energy: -25.279
bonds (distance) P-C4' energy: -20.871
flat angles C4'-P-C4' energy: -36.294
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -42.144
Dist. restrs. and SS energy: 4.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -386.403005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.403005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.804266 (E_RNA)
where:
Base-Base interactions energy: -246.946
where: short stacking energy: -112.056
Base-Backbone interact. energy: -0.941
local terms energy: -145.917377
where:
bonds (distance) C4'-P energy: -32.931
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -32.508
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -40.856
Dist. restrs. and SS energy: 7.401 (S_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: 43
Temperature: 1.250000
Total energy: -322.854713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.854713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.826181 (E_RNA)
where:
Base-Base interactions energy: -217.471
where: short stacking energy: -92.267
Base-Backbone interact. energy: 0.087
local terms energy: -110.442678
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -18.305
flat angles C4'-P-C4' energy: -21.591
flat angles P-C4'-P energy: -28.634
tors. eta vs tors. theta energy: -12.242
Dist. restrs. and SS energy: 4.971 (S_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: 43
Temperature: 1.300000
Total energy: -214.657404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.657404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.584500 (E_RNA)
where:
Base-Base interactions energy: -120.850
where: short stacking energy: -62.953
Base-Backbone interact. energy: -0.725
local terms energy: -99.008950
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -20.185
flat angles P-C4'-P energy: -12.924
tors. eta vs tors. theta energy: -13.168
Dist. restrs. and SS energy: 5.927 (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: 5
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -275.719170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.719170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.485887 (E_RNA)
where:
Base-Base interactions energy: -159.935
where: short stacking energy: -83.928
Base-Backbone interact. energy: -1.184
local terms energy: -118.367501
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -26.435
flat angles C4'-P-C4' energy: -28.305
flat angles P-C4'-P energy: -22.370
tors. eta vs tors. theta energy: -12.911
Dist. restrs. and SS energy: 3.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -552.949539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.949539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.637434 (E_RNA)
where:
Base-Base interactions energy: -381.461
where: short stacking energy: -154.984
Base-Backbone interact. energy: -0.208
local terms energy: -176.969404
where:
bonds (distance) C4'-P energy: -32.983
bonds (distance) P-C4' energy: -33.426
flat angles C4'-P-C4' energy: -39.876
flat angles P-C4'-P energy: -18.904
tors. eta vs tors. theta energy: -51.780
Dist. restrs. and SS energy: 5.688 (S_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: 44
Temperature: 0.950000
Total energy: -521.027557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.027557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.802637 (E_RNA)
where:
Base-Base interactions energy: -353.103
where: short stacking energy: -148.680
Base-Backbone interact. energy: -0.634
local terms energy: -174.721435
where:
bonds (distance) C4'-P energy: -35.961
bonds (distance) P-C4' energy: -36.984
flat angles C4'-P-C4' energy: -34.971
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -43.519
Dist. restrs. and SS energy: 6.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -481.677296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.677296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.435385 (E_RNA)
where:
Base-Base interactions energy: -329.746
where: short stacking energy: -133.374
Base-Backbone interact. energy: -1.583
local terms energy: -156.106780
where:
bonds (distance) C4'-P energy: -31.400
bonds (distance) P-C4' energy: -32.694
flat angles C4'-P-C4' energy: -31.138
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -35.151
Dist. restrs. and SS energy: 5.758 (S_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: 44
Temperature: 1.050000
Total energy: -492.822322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.822322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.130348 (E_RNA)
where:
Base-Base interactions energy: -342.113
where: short stacking energy: -147.715
Base-Backbone interact. energy: 2.931
local terms energy: -159.947597
where:
bonds (distance) C4'-P energy: -32.214
bonds (distance) P-C4' energy: -33.634
flat angles C4'-P-C4' energy: -35.063
flat angles P-C4'-P energy: -14.159
tors. eta vs tors. theta energy: -44.878
Dist. restrs. and SS energy: 6.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -443.211372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.211372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.895546 (E_RNA)
where:
Base-Base interactions energy: -297.427
where: short stacking energy: -137.699
Base-Backbone interact. energy: 1.346
local terms energy: -153.813975
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -37.648
flat angles P-C4'-P energy: -25.351
tors. eta vs tors. theta energy: -36.402
Dist. restrs. and SS energy: 6.684 (S_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: 44
Temperature: 1.150000
Total energy: -411.316845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.316845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.246776 (E_RNA)
where:
Base-Base interactions energy: -278.234
where: short stacking energy: -109.461
Base-Backbone interact. energy: 0.218
local terms energy: -143.230154
where:
bonds (distance) C4'-P energy: -30.001
bonds (distance) P-C4' energy: -26.209
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -30.397
Dist. restrs. and SS energy: 9.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -397.558231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.558231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.907684 (E_RNA)
where:
Base-Base interactions energy: -255.399
where: short stacking energy: -122.852
Base-Backbone interact. energy: -0.506
local terms energy: -147.002301
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -35.064
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -33.867
Dist. restrs. and SS energy: 5.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -293.251955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.251955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.341501 (E_RNA)
where:
Base-Base interactions energy: -186.912
where: short stacking energy: -92.243
Base-Backbone interact. energy: 1.405
local terms energy: -112.833932
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -19.853
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -11.505
Dist. restrs. and SS energy: 5.090 (S_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: 44
Temperature: 1.300000
Total energy: -296.161819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.161819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.864132 (E_RNA)
where:
Base-Base interactions energy: -191.559
where: short stacking energy: -103.609
Base-Backbone interact. energy: 0.844
local terms energy: -111.148748
where:
bonds (distance) C4'-P energy: -20.753
bonds (distance) P-C4' energy: -23.853
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -21.750
Dist. restrs. and SS energy: 5.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -226.197208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.197208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.009779 (E_RNA)
where:
Base-Base interactions energy: -115.537
where: short stacking energy: -65.257
Base-Backbone interact. energy: -0.467
local terms energy: -117.005895
where:
bonds (distance) C4'-P energy: -25.773
bonds (distance) P-C4' energy: -35.716
flat angles C4'-P-C4' energy: -23.553
flat angles P-C4'-P energy: -18.035
tors. eta vs tors. theta energy: -13.928
Dist. restrs. and SS energy: 6.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -553.719120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.719120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.635624 (E_RNA)
where:
Base-Base interactions energy: -381.302
where: short stacking energy: -171.213
Base-Backbone interact. energy: 0.329
local terms energy: -177.662783
where:
bonds (distance) C4'-P energy: -30.274
bonds (distance) P-C4' energy: -35.717
flat angles C4'-P-C4' energy: -41.196
flat angles P-C4'-P energy: -17.382
tors. eta vs tors. theta energy: -53.094
Dist. restrs. and SS energy: 4.917 (S_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: 45
Temperature: 0.950000
Total energy: -510.371033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.371033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.907618 (E_RNA)
where:
Base-Base interactions energy: -340.787
where: short stacking energy: -152.587
Base-Backbone interact. energy: -0.844
local terms energy: -174.976212
where:
bonds (distance) C4'-P energy: -33.464
bonds (distance) P-C4' energy: -38.107
flat angles C4'-P-C4' energy: -36.660
flat angles P-C4'-P energy: -27.009
tors. eta vs tors. theta energy: -39.737
Dist. restrs. and SS energy: 5.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -501.495226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.495226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.378123 (E_RNA)
where:
Base-Base interactions energy: -347.292
where: short stacking energy: -146.678
Base-Backbone interact. energy: -0.446
local terms energy: -159.640331
where:
bonds (distance) C4'-P energy: -28.506
bonds (distance) P-C4' energy: -35.950
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -21.611
tors. eta vs tors. theta energy: -42.547
Dist. restrs. and SS energy: 5.883 (S_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: 45
Temperature: 1.050000
Total energy: -479.076888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.076888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.396928 (E_RNA)
where:
Base-Base interactions energy: -313.640
where: short stacking energy: -132.957
Base-Backbone interact. energy: 1.312
local terms energy: -172.068776
where:
bonds (distance) C4'-P energy: -30.821
bonds (distance) P-C4' energy: -34.605
flat angles C4'-P-C4' energy: -37.401
flat angles P-C4'-P energy: -28.482
tors. eta vs tors. theta energy: -40.760
Dist. restrs. and SS energy: 5.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -439.938219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.938219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.834646 (E_RNA)
where:
Base-Base interactions energy: -292.352
where: short stacking energy: -134.617
Base-Backbone interact. energy: -0.984
local terms energy: -152.498475
where:
bonds (distance) C4'-P energy: -29.337
bonds (distance) P-C4' energy: -34.871
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -37.367
Dist. restrs. and SS energy: 5.896 (S_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: 45
Temperature: 1.150000
Total energy: -414.307097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.307097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.400310 (E_RNA)
where:
Base-Base interactions energy: -272.943
where: short stacking energy: -111.641
Base-Backbone interact. energy: -2.640
local terms energy: -145.817685
where:
bonds (distance) C4'-P energy: -27.465
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -34.313
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -32.254
Dist. restrs. and SS energy: 7.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -413.930006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.930006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.140030 (E_RNA)
where:
Base-Base interactions energy: -270.014
where: short stacking energy: -117.407
Base-Backbone interact. energy: -0.517
local terms energy: -152.608691
where:
bonds (distance) C4'-P energy: -29.824
bonds (distance) P-C4' energy: -33.103
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -22.783
tors. eta vs tors. theta energy: -36.678
Dist. restrs. and SS energy: 9.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -346.151069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.151069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.934726 (E_RNA)
where:
Base-Base interactions energy: -219.372
where: short stacking energy: -98.641
Base-Backbone interact. energy: -0.773
local terms energy: -132.789960
where:
bonds (distance) C4'-P energy: -26.985
bonds (distance) P-C4' energy: -31.317
flat angles C4'-P-C4' energy: -37.797
flat angles P-C4'-P energy: -13.977
tors. eta vs tors. theta energy: -22.715
Dist. restrs. and SS energy: 6.784 (S_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: 45
Temperature: 1.300000
Total energy: -268.182721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.182721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.036676 (E_RNA)
where:
Base-Base interactions energy: -173.278
where: short stacking energy: -83.808
Base-Backbone interact. energy: 0.869
local terms energy: -102.627515
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -25.105
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -10.974
Dist. restrs. and SS energy: 6.854 (S_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: 45
Temperature: 1.350000
Total energy: -218.267042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.267042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.469517 (E_RNA)
where:
Base-Base interactions energy: -119.112
where: short stacking energy: -56.968
Base-Backbone interact. energy: -0.595
local terms energy: -103.762277
where:
bonds (distance) C4'-P energy: -31.250
bonds (distance) P-C4' energy: -22.300
flat angles C4'-P-C4' energy: -16.497
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -12.425
Dist. restrs. and SS energy: 5.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -578.574706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.574706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.677871 (E_RNA)
where:
Base-Base interactions energy: -403.118
where: short stacking energy: -163.856
Base-Backbone interact. energy: -0.602
local terms energy: -180.957537
where:
bonds (distance) C4'-P energy: -33.778
bonds (distance) P-C4' energy: -37.258
flat angles C4'-P-C4' energy: -37.803
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -49.284
Dist. restrs. and SS energy: 6.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -509.383931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.383931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.955430 (E_RNA)
where:
Base-Base interactions energy: -336.290
where: short stacking energy: -149.165
Base-Backbone interact. energy: -0.862
local terms energy: -178.802755
where:
bonds (distance) C4'-P energy: -31.658
bonds (distance) P-C4' energy: -36.897
flat angles C4'-P-C4' energy: -38.960
flat angles P-C4'-P energy: -25.664
tors. eta vs tors. theta energy: -45.623
Dist. restrs. and SS energy: 6.571 (S_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: 46
Temperature: 1.000000
Total energy: -529.080430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.080430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.872308 (E_RNA)
where:
Base-Base interactions energy: -367.409
where: short stacking energy: -149.160
Base-Backbone interact. energy: -0.424
local terms energy: -167.039089
where:
bonds (distance) C4'-P energy: -32.792
bonds (distance) P-C4' energy: -35.841
flat angles C4'-P-C4' energy: -28.935
flat angles P-C4'-P energy: -25.351
tors. eta vs tors. theta energy: -44.119
Dist. restrs. and SS energy: 5.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -487.409619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.409619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.908482 (E_RNA)
where:
Base-Base interactions energy: -338.641
where: short stacking energy: -156.560
Base-Backbone interact. energy: -0.505
local terms energy: -154.762499
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -27.101
flat angles C4'-P-C4' energy: -30.589
flat angles P-C4'-P energy: -20.168
tors. eta vs tors. theta energy: -47.387
Dist. restrs. and SS energy: 6.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -455.074022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.074022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.055531 (E_RNA)
where:
Base-Base interactions energy: -310.931
where: short stacking energy: -130.863
Base-Backbone interact. energy: -0.310
local terms energy: -149.813968
where:
bonds (distance) C4'-P energy: -29.125
bonds (distance) P-C4' energy: -27.026
flat angles C4'-P-C4' energy: -37.147
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -35.889
Dist. restrs. and SS energy: 5.982 (S_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: 46
Temperature: 1.150000
Total energy: -412.315184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.315184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.944111 (E_RNA)
where:
Base-Base interactions energy: -276.805
where: short stacking energy: -133.551
Base-Backbone interact. energy: -0.315
local terms energy: -141.823908
where:
bonds (distance) C4'-P energy: -18.480
bonds (distance) P-C4' energy: -27.097
flat angles C4'-P-C4' energy: -35.510
flat angles P-C4'-P energy: -22.811
tors. eta vs tors. theta energy: -37.926
Dist. restrs. and SS energy: 6.629 (S_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: 46
Temperature: 1.200000
Total energy: -413.730917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.730917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.842635 (E_RNA)
where:
Base-Base interactions energy: -276.262
where: short stacking energy: -123.504
Base-Backbone interact. energy: -0.918
local terms energy: -144.662340
where:
bonds (distance) C4'-P energy: -29.767
bonds (distance) P-C4' energy: -26.272
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -38.473
Dist. restrs. and SS energy: 8.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -343.976863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.976863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.711232 (E_RNA)
where:
Base-Base interactions energy: -230.739
where: short stacking energy: -98.190
Base-Backbone interact. energy: -0.557
local terms energy: -118.415017
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -20.761
flat angles C4'-P-C4' energy: -24.075
flat angles P-C4'-P energy: -22.407
tors. eta vs tors. theta energy: -22.523
Dist. restrs. and SS energy: 5.734 (S_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: -243.842081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.842081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.556891 (E_RNA)
where:
Base-Base interactions energy: -134.362
where: short stacking energy: -58.054
Base-Backbone interact. energy: -0.849
local terms energy: -116.345414
where:
bonds (distance) C4'-P energy: -27.036
bonds (distance) P-C4' energy: -35.217
flat angles C4'-P-C4' energy: -35.882
flat angles P-C4'-P energy: -14.171
tors. eta vs tors. theta energy: -4.039
Dist. restrs. and SS energy: 7.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -266.188782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.188782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.364245 (E_RNA)
where:
Base-Base interactions energy: -157.966
where: short stacking energy: -75.570
Base-Backbone interact. energy: -0.138
local terms energy: -115.260411
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -17.966
tors. eta vs tors. theta energy: -15.459
Dist. restrs. and SS energy: 7.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -566.401497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.401497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.618969 (E_RNA)
where:
Base-Base interactions energy: -396.978
where: short stacking energy: -146.258
Base-Backbone interact. energy: -0.464
local terms energy: -175.177608
where:
bonds (distance) C4'-P energy: -29.819
bonds (distance) P-C4' energy: -30.761
flat angles C4'-P-C4' energy: -37.852
flat angles P-C4'-P energy: -27.476
tors. eta vs tors. theta energy: -49.269
Dist. restrs. and SS energy: 6.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -513.596028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.596028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.216273 (E_RNA)
where:
Base-Base interactions energy: -342.936
where: short stacking energy: -153.119
Base-Backbone interact. energy: 0.563
local terms energy: -176.843571
where:
bonds (distance) C4'-P energy: -37.718
bonds (distance) P-C4' energy: -30.367
flat angles C4'-P-C4' energy: -38.514
flat angles P-C4'-P energy: -27.436
tors. eta vs tors. theta energy: -42.808
Dist. restrs. and SS energy: 5.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -505.967754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.967754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.602826 (E_RNA)
where:
Base-Base interactions energy: -350.914
where: short stacking energy: -138.727
Base-Backbone interact. energy: -0.491
local terms energy: -161.197841
where:
bonds (distance) C4'-P energy: -28.965
bonds (distance) P-C4' energy: -36.562
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -38.344
Dist. restrs. and SS energy: 6.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -477.996792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.996792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.764879 (E_RNA)
where:
Base-Base interactions energy: -316.807
where: short stacking energy: -153.623
Base-Backbone interact. energy: -0.299
local terms energy: -165.659300
where:
bonds (distance) C4'-P energy: -29.744
bonds (distance) P-C4' energy: -28.993
flat angles C4'-P-C4' energy: -36.327
flat angles P-C4'-P energy: -27.536
tors. eta vs tors. theta energy: -43.059
Dist. restrs. and SS energy: 4.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -447.778772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.778772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.943319 (E_RNA)
where:
Base-Base interactions energy: -304.764
where: short stacking energy: -139.354
Base-Backbone interact. energy: -0.559
local terms energy: -148.620245
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -35.503
flat angles C4'-P-C4' energy: -34.066
flat angles P-C4'-P energy: -18.214
tors. eta vs tors. theta energy: -36.755
Dist. restrs. and SS energy: 6.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -404.136288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.136288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.555887 (E_RNA)
where:
Base-Base interactions energy: -263.736
where: short stacking energy: -123.597
Base-Backbone interact. energy: -1.194
local terms energy: -144.626009
where:
bonds (distance) C4'-P energy: -30.778
bonds (distance) P-C4' energy: -29.496
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -16.509
tors. eta vs tors. theta energy: -39.617
Dist. restrs. and SS energy: 5.420 (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: 47
Temperature: 1.200000
Total energy: -405.899157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.899157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.709084 (E_RNA)
where:
Base-Base interactions energy: -280.808
where: short stacking energy: -122.316
Base-Backbone interact. energy: -0.796
local terms energy: -131.105184
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -20.396
flat angles C4'-P-C4' energy: -31.401
flat angles P-C4'-P energy: -15.577
tors. eta vs tors. theta energy: -34.936
Dist. restrs. and SS energy: 6.810 (S_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: 47
Temperature: 1.250000
Total energy: -328.064510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.064510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.023611 (E_RNA)
where:
Base-Base interactions energy: -214.933
where: short stacking energy: -98.033
Base-Backbone interact. energy: -0.655
local terms energy: -117.435210
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -30.555
flat angles C4'-P-C4' energy: -24.720
flat angles P-C4'-P energy: -18.584
tors. eta vs tors. theta energy: -19.317
Dist. restrs. and SS energy: 4.959 (S_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: -241.634594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.634594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.416345 (E_RNA)
where:
Base-Base interactions energy: -158.603
where: short stacking energy: -57.561
Base-Backbone interact. energy: -2.944
local terms energy: -92.869669
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -31.121
flat angles C4'-P-C4' energy: -24.442
flat angles P-C4'-P energy: -15.726
tors. eta vs tors. theta energy: 0.668
Dist. restrs. and SS energy: 12.782 (S_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: 47
Temperature: 1.350000
Total energy: -200.822539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.822539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.839611 (E_RNA)
where:
Base-Base interactions energy: -102.631
where: short stacking energy: -68.337
Base-Backbone interact. energy: -0.207
local terms energy: -103.002124
where:
bonds (distance) C4'-P energy: -24.748
bonds (distance) P-C4' energy: -26.136
flat angles C4'-P-C4' energy: -23.496
flat angles P-C4'-P energy: -14.525
tors. eta vs tors. theta energy: -14.097
Dist. restrs. and SS energy: 5.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -573.645224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.645224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.149054 (E_RNA)
where:
Base-Base interactions energy: -407.179
where: short stacking energy: -152.666
Base-Backbone interact. energy: -0.741
local terms energy: -171.229032
where:
bonds (distance) C4'-P energy: -26.462
bonds (distance) P-C4' energy: -39.213
flat angles C4'-P-C4' energy: -34.227
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -49.951
Dist. restrs. and SS energy: 5.504 (S_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: 48
Temperature: 0.950000
Total energy: -508.440778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.440778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.027333 (E_RNA)
where:
Base-Base interactions energy: -347.489
where: short stacking energy: -149.410
Base-Backbone interact. energy: -0.223
local terms energy: -166.314361
where:
bonds (distance) C4'-P energy: -35.756
bonds (distance) P-C4' energy: -25.513
flat angles C4'-P-C4' energy: -38.179
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -43.909
Dist. restrs. and SS energy: 5.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -490.733874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.733874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.658009 (E_RNA)
where:
Base-Base interactions energy: -315.071
where: short stacking energy: -151.422
Base-Backbone interact. energy: -0.192
local terms energy: -182.573778
where:
bonds (distance) C4'-P energy: -34.672
bonds (distance) P-C4' energy: -35.055
flat angles C4'-P-C4' energy: -41.831
flat angles P-C4'-P energy: -29.532
tors. eta vs tors. theta energy: -41.484
Dist. restrs. and SS energy: 5.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -477.418445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.418445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.725420 (E_RNA)
where:
Base-Base interactions energy: -336.695
where: short stacking energy: -136.330
Base-Backbone interact. energy: -0.588
local terms energy: -146.815866
where:
bonds (distance) C4'-P energy: -31.134
bonds (distance) P-C4' energy: -24.171
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -37.695
Dist. restrs. and SS energy: 5.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -439.983191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.983191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.964560 (E_RNA)
where:
Base-Base interactions energy: -287.704
where: short stacking energy: -137.533
Base-Backbone interact. energy: -0.568
local terms energy: -156.692886
where:
bonds (distance) C4'-P energy: -34.226
bonds (distance) P-C4' energy: -33.265
flat angles C4'-P-C4' energy: -34.064
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -41.907
Dist. restrs. and SS energy: 4.981 (S_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: 48
Temperature: 1.150000
Total energy: -426.500351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.500351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.663945 (E_RNA)
where:
Base-Base interactions energy: -280.353
where: short stacking energy: -127.081
Base-Backbone interact. energy: -0.337
local terms energy: -152.974507
where:
bonds (distance) C4'-P energy: -32.416
bonds (distance) P-C4' energy: -35.179
flat angles C4'-P-C4' energy: -34.755
flat angles P-C4'-P energy: -19.625
tors. eta vs tors. theta energy: -30.999
Dist. restrs. and SS energy: 7.164 (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: 4
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -403.919536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.919536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.018980 (E_RNA)
where:
Base-Base interactions energy: -272.066
where: short stacking energy: -115.490
Base-Backbone interact. energy: -0.366
local terms energy: -137.587658
where:
bonds (distance) C4'-P energy: -24.309
bonds (distance) P-C4' energy: -29.523
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -33.591
Dist. restrs. and SS energy: 6.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -328.574538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.574538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.259934 (E_RNA)
where:
Base-Base interactions energy: -207.681
where: short stacking energy: -109.640
Base-Backbone interact. energy: -0.801
local terms energy: -127.121802
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -26.454
flat angles P-C4'-P energy: -23.233
tors. eta vs tors. theta energy: -27.812
Dist. restrs. and SS energy: 5.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -239.483091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.483091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.406141 (E_RNA)
where:
Base-Base interactions energy: -131.590
where: short stacking energy: -67.554
Base-Backbone interact. energy: -1.465
local terms energy: -116.688437
where:
bonds (distance) C4'-P energy: -31.257
bonds (distance) P-C4' energy: -32.982
flat angles C4'-P-C4' energy: -28.945
flat angles P-C4'-P energy: -13.373
tors. eta vs tors. theta energy: -10.132
Dist. restrs. and SS energy: 9.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -216.015375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.015375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.234059 (E_RNA)
where:
Base-Base interactions energy: -119.684
where: short stacking energy: -62.633
Base-Backbone interact. energy: 0.149
local terms energy: -103.699510
where:
bonds (distance) C4'-P energy: -26.316
bonds (distance) P-C4' energy: -21.929
flat angles C4'-P-C4' energy: -22.579
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -8.761
Dist. restrs. and SS energy: 7.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -567.125915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.125915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.140510 (E_RNA)
where:
Base-Base interactions energy: -387.642
where: short stacking energy: -169.509
Base-Backbone interact. energy: -0.846
local terms energy: -184.652355
where:
bonds (distance) C4'-P energy: -33.190
bonds (distance) P-C4' energy: -38.956
flat angles C4'-P-C4' energy: -40.828
flat angles P-C4'-P energy: -19.340
tors. eta vs tors. theta energy: -52.337
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -511.649264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.649264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.446627 (E_RNA)
where:
Base-Base interactions energy: -353.022
where: short stacking energy: -145.443
Base-Backbone interact. energy: -0.185
local terms energy: -164.238859
where:
bonds (distance) C4'-P energy: -28.080
bonds (distance) P-C4' energy: -36.403
flat angles C4'-P-C4' energy: -28.737
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -45.039
Dist. restrs. and SS energy: 5.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -475.008865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.008865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.311348 (E_RNA)
where:
Base-Base interactions energy: -305.957
where: short stacking energy: -150.029
Base-Backbone interact. energy: 1.351
local terms energy: -175.705883
where:
bonds (distance) C4'-P energy: -30.644
bonds (distance) P-C4' energy: -33.748
flat angles C4'-P-C4' energy: -35.248
flat angles P-C4'-P energy: -27.524
tors. eta vs tors. theta energy: -48.542
Dist. restrs. and SS energy: 5.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -469.650212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.650212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.551920 (E_RNA)
where:
Base-Base interactions energy: -317.430
where: short stacking energy: -138.595
Base-Backbone interact. energy: -1.691
local terms energy: -157.407478
where:
bonds (distance) C4'-P energy: -29.415
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -36.735
flat angles P-C4'-P energy: -15.600
tors. eta vs tors. theta energy: -47.288
Dist. restrs. and SS energy: 5.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -434.802656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.802656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.323551 (E_RNA)
where:
Base-Base interactions energy: -293.487
where: short stacking energy: -127.051
Base-Backbone interact. energy: 2.304
local terms energy: -150.140696
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -34.440
flat angles C4'-P-C4' energy: -31.523
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -35.246
Dist. restrs. and SS energy: 6.521 (S_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: 49
Temperature: 1.150000
Total energy: -451.880186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.880186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.409619 (E_RNA)
where:
Base-Base interactions energy: -303.016
where: short stacking energy: -136.937
Base-Backbone interact. energy: 0.642
local terms energy: -156.036411
where:
bonds (distance) C4'-P energy: -31.732
bonds (distance) P-C4' energy: -30.105
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -38.838
Dist. restrs. and SS energy: 6.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -382.691504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.691504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.737700 (E_RNA)
where:
Base-Base interactions energy: -259.140
where: short stacking energy: -105.551
Base-Backbone interact. energy: -1.499
local terms energy: -127.098755
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -9.558
tors. eta vs tors. theta energy: -28.223
Dist. restrs. and SS energy: 5.046 (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: 5
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -330.890924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.890924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.916476 (E_RNA)
where:
Base-Base interactions energy: -206.773
where: short stacking energy: -97.732
Base-Backbone interact. energy: -0.366
local terms energy: -128.777222
where:
bonds (distance) C4'-P energy: -26.291
bonds (distance) P-C4' energy: -31.742
flat angles C4'-P-C4' energy: -31.488
flat angles P-C4'-P energy: -17.307
tors. eta vs tors. theta energy: -21.949
Dist. restrs. and SS energy: 5.026 (S_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: 49
Temperature: 1.300000
Total energy: -302.352654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.352654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.681279 (E_RNA)
where:
Base-Base interactions energy: -172.602
where: short stacking energy: -96.239
Base-Backbone interact. energy: -0.425
local terms energy: -137.336130
where:
bonds (distance) C4'-P energy: -26.433
bonds (distance) P-C4' energy: -35.801
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -22.369
Dist. restrs. and SS energy: 6.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -227.847376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.847376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.013294 (E_RNA)
where:
Base-Base interactions energy: -143.802
where: short stacking energy: -64.142
Base-Backbone interact. energy: 2.765
local terms energy: -94.976558
where:
bonds (distance) C4'-P energy: -32.121
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -24.371
flat angles P-C4'-P energy: -10.758
tors. eta vs tors. theta energy: 1.937
Dist. restrs. and SS energy: 8.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -575.012255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.012255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.045456 (E_RNA)
where:
Base-Base interactions energy: -392.901
where: short stacking energy: -168.964
Base-Backbone interact. energy: -0.753
local terms energy: -187.391564
where:
bonds (distance) C4'-P energy: -34.493
bonds (distance) P-C4' energy: -36.497
flat angles C4'-P-C4' energy: -41.585
flat angles P-C4'-P energy: -23.069
tors. eta vs tors. theta energy: -51.747
Dist. restrs. and SS energy: 6.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -524.248449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.248449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.030579 (E_RNA)
where:
Base-Base interactions energy: -356.962
where: short stacking energy: -142.182
Base-Backbone interact. energy: -0.283
local terms energy: -172.785177
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -34.338
flat angles C4'-P-C4' energy: -36.987
flat angles P-C4'-P energy: -28.548
tors. eta vs tors. theta energy: -45.170
Dist. restrs. and SS energy: 5.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -478.377095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.377095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.053082 (E_RNA)
where:
Base-Base interactions energy: -312.258
where: short stacking energy: -159.098
Base-Backbone interact. energy: -1.409
local terms energy: -171.385741
where:
bonds (distance) C4'-P energy: -32.703
bonds (distance) P-C4' energy: -34.468
flat angles C4'-P-C4' energy: -35.402
flat angles P-C4'-P energy: -18.848
tors. eta vs tors. theta energy: -49.965
Dist. restrs. and SS energy: 6.676 (S_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: 50
Temperature: 1.050000
Total energy: -451.375321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.375321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.186051 (E_RNA)
where:
Base-Base interactions energy: -314.585
where: short stacking energy: -134.429
Base-Backbone interact. energy: -0.501
local terms energy: -142.099345
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -31.498
flat angles C4'-P-C4' energy: -32.774
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -37.970
Dist. restrs. and SS energy: 5.811 (S_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: 50
Temperature: 1.100000
Total energy: -468.617959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.617959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.177240 (E_RNA)
where:
Base-Base interactions energy: -302.947
where: short stacking energy: -132.159
Base-Backbone interact. energy: 0.736
local terms energy: -171.966545
where:
bonds (distance) C4'-P energy: -33.027
bonds (distance) P-C4' energy: -36.211
flat angles C4'-P-C4' energy: -39.811
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -40.240
Dist. restrs. and SS energy: 5.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -415.713875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.713875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.848624 (E_RNA)
where:
Base-Base interactions energy: -276.136
where: short stacking energy: -127.958
Base-Backbone interact. energy: 2.444
local terms energy: -149.157318
where:
bonds (distance) C4'-P energy: -29.714
bonds (distance) P-C4' energy: -37.481
flat angles C4'-P-C4' energy: -33.281
flat angles P-C4'-P energy: -18.429
tors. eta vs tors. theta energy: -30.251
Dist. restrs. and SS energy: 7.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -374.311980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.311980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.633120 (E_RNA)
where:
Base-Base interactions energy: -242.265
where: short stacking energy: -113.139
Base-Backbone interact. energy: -0.772
local terms energy: -136.596025
where:
bonds (distance) C4'-P energy: -28.511
bonds (distance) P-C4' energy: -33.256
flat angles C4'-P-C4' energy: -27.942
flat angles P-C4'-P energy: -22.831
tors. eta vs tors. theta energy: -24.056
Dist. restrs. and SS energy: 5.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -326.167579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.167579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.098053 (E_RNA)
where:
Base-Base interactions energy: -202.615
where: short stacking energy: -93.283
Base-Backbone interact. energy: -0.312
local terms energy: -131.170921
where:
bonds (distance) C4'-P energy: -30.157
bonds (distance) P-C4' energy: -30.307
flat angles C4'-P-C4' energy: -27.204
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -23.043
Dist. restrs. and SS energy: 7.930 (S_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: 50
Temperature: 1.300000
Total energy: -285.813541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.813541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.872983 (E_RNA)
where:
Base-Base interactions energy: -169.611
where: short stacking energy: -82.938
Base-Backbone interact. energy: 1.342
local terms energy: -123.604055
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -36.277
flat angles C4'-P-C4' energy: -35.982
flat angles P-C4'-P energy: -8.338
tors. eta vs tors. theta energy: -15.382
Dist. restrs. and SS energy: 6.059 (S_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: 50
Temperature: 1.350000
Total energy: -198.067320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.067320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.917729 (E_RNA)
where:
Base-Base interactions energy: -103.700
where: short stacking energy: -56.496
Base-Backbone interact. energy: -0.133
local terms energy: -107.085241
where:
bonds (distance) C4'-P energy: -28.755
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -31.917
flat angles P-C4'-P energy: -14.247
tors. eta vs tors. theta energy: -7.747
Dist. restrs. and SS energy: 12.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -574.892264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.892264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.892837 (E_RNA)
where:
Base-Base interactions energy: -409.450
where: short stacking energy: -163.521
Base-Backbone interact. energy: -0.033
local terms energy: -172.409736
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -30.995
flat angles C4'-P-C4' energy: -38.566
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -49.192
Dist. restrs. and SS energy: 7.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -515.719793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.719793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.900773 (E_RNA)
where:
Base-Base interactions energy: -359.951
where: short stacking energy: -143.212
Base-Backbone interact. energy: -0.348
local terms energy: -160.602667
where:
bonds (distance) C4'-P energy: -29.347
bonds (distance) P-C4' energy: -34.320
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -26.056
tors. eta vs tors. theta energy: -41.635
Dist. restrs. and SS energy: 5.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -488.044632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.044632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.041242 (E_RNA)
where:
Base-Base interactions energy: -311.007
where: short stacking energy: -158.274
Base-Backbone interact. energy: -1.230
local terms energy: -181.804855
where:
bonds (distance) C4'-P energy: -31.713
bonds (distance) P-C4' energy: -33.208
flat angles C4'-P-C4' energy: -40.206
flat angles P-C4'-P energy: -25.832
tors. eta vs tors. theta energy: -50.846
Dist. restrs. and SS energy: 5.997 (S_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: 51
Temperature: 1.050000
Total energy: -460.170597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.170597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.665759 (E_RNA)
where:
Base-Base interactions energy: -318.565
where: short stacking energy: -144.089
Base-Backbone interact. energy: 0.219
local terms energy: -148.319677
where:
bonds (distance) C4'-P energy: -33.617
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -34.918
flat angles P-C4'-P energy: -16.914
tors. eta vs tors. theta energy: -35.908
Dist. restrs. and SS energy: 6.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -462.385633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.385633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.646344 (E_RNA)
where:
Base-Base interactions energy: -312.170
where: short stacking energy: -131.265
Base-Backbone interact. energy: -1.538
local terms energy: -154.938312
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -31.910
flat angles C4'-P-C4' energy: -37.738
flat angles P-C4'-P energy: -16.445
tors. eta vs tors. theta energy: -39.256
Dist. restrs. and SS energy: 6.261 (S_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: 51
Temperature: 1.150000
Total energy: -425.899829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.899829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.810108 (E_RNA)
where:
Base-Base interactions energy: -279.092
where: short stacking energy: -130.066
Base-Backbone interact. energy: -2.610
local terms energy: -150.108420
where:
bonds (distance) C4'-P energy: -31.553
bonds (distance) P-C4' energy: -36.533
flat angles C4'-P-C4' energy: -32.821
flat angles P-C4'-P energy: -16.473
tors. eta vs tors. theta energy: -32.727
Dist. restrs. and SS energy: 5.910 (S_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: 51
Temperature: 1.200000
Total energy: -369.078583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.078583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.295534 (E_RNA)
where:
Base-Base interactions energy: -243.273
where: short stacking energy: -98.477
Base-Backbone interact. energy: -0.575
local terms energy: -131.447755
where:
bonds (distance) C4'-P energy: -30.414
bonds (distance) P-C4' energy: -26.700
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -23.071
Dist. restrs. and SS energy: 6.217 (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: 2
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -303.574930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.574930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.862936 (E_RNA)
where:
Base-Base interactions energy: -184.838
where: short stacking energy: -89.176
Base-Backbone interact. energy: -2.137
local terms energy: -122.888092
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -14.905
Dist. restrs. and SS energy: 6.288 (S_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: 51
Temperature: 1.300000
Total energy: -295.745825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.745825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.290256 (E_RNA)
where:
Base-Base interactions energy: -173.113
where: short stacking energy: -77.064
Base-Backbone interact. energy: 0.634
local terms energy: -128.810768
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -34.223
flat angles C4'-P-C4' energy: -24.544
flat angles P-C4'-P energy: -21.673
tors. eta vs tors. theta energy: -20.988
Dist. restrs. and SS energy: 5.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -227.793383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.793383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.229078 (E_RNA)
where:
Base-Base interactions energy: -132.311
where: short stacking energy: -70.235
Base-Backbone interact. energy: 1.881
local terms energy: -104.889128
where:
bonds (distance) C4'-P energy: -35.588
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -18.383
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -3.300
Dist. restrs. and SS energy: 7.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -565.042488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.042488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.771076 (E_RNA)
where:
Base-Base interactions energy: -394.295
where: short stacking energy: -169.376
Base-Backbone interact. energy: -0.619
local terms energy: -175.857261
where:
bonds (distance) C4'-P energy: -29.400
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -40.607
flat angles P-C4'-P energy: -22.750
tors. eta vs tors. theta energy: -52.329
Dist. restrs. and SS energy: 5.729 (S_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: 52
Temperature: 0.950000
Total energy: -509.376047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.376047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.202620 (E_RNA)
where:
Base-Base interactions energy: -345.759
where: short stacking energy: -144.543
Base-Backbone interact. energy: -0.790
local terms energy: -167.653772
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -35.662
flat angles C4'-P-C4' energy: -38.768
flat angles P-C4'-P energy: -25.347
tors. eta vs tors. theta energy: -40.352
Dist. restrs. and SS energy: 4.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -493.248326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.248326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.883832 (E_RNA)
where:
Base-Base interactions energy: -322.692
where: short stacking energy: -166.911
Base-Backbone interact. energy: -0.199
local terms energy: -175.992944
where:
bonds (distance) C4'-P energy: -39.634
bonds (distance) P-C4' energy: -35.800
flat angles C4'-P-C4' energy: -35.552
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -43.078
Dist. restrs. and SS energy: 5.636 (S_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: 52
Temperature: 1.050000
Total energy: -455.273607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.273607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.601165 (E_RNA)
where:
Base-Base interactions energy: -309.148
where: short stacking energy: -150.710
Base-Backbone interact. energy: -0.465
local terms energy: -154.987934
where:
bonds (distance) C4'-P energy: -31.254
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -34.018
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -42.688
Dist. restrs. and SS energy: 9.328 (S_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: 52
Temperature: 1.100000
Total energy: -417.730635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.730635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.356368 (E_RNA)
where:
Base-Base interactions energy: -266.980
where: short stacking energy: -121.900
Base-Backbone interact. energy: -0.819
local terms energy: -155.557328
where:
bonds (distance) C4'-P energy: -31.014
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -37.634
flat angles P-C4'-P energy: -26.391
tors. eta vs tors. theta energy: -30.794
Dist. restrs. and SS energy: 5.626 (S_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: 52
Temperature: 1.150000
Total energy: -402.559762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.559762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.308143 (E_RNA)
where:
Base-Base interactions energy: -255.346
where: short stacking energy: -109.602
Base-Backbone interact. energy: -1.072
local terms energy: -151.628392
where:
bonds (distance) C4'-P energy: -30.849
bonds (distance) P-C4' energy: -36.749
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -22.381
tors. eta vs tors. theta energy: -29.826
Dist. restrs. and SS energy: 4.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -362.427342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.427342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.516399 (E_RNA)
where:
Base-Base interactions energy: -235.696
where: short stacking energy: -101.274
Base-Backbone interact. energy: -1.247
local terms energy: -131.573378
where:
bonds (distance) C4'-P energy: -31.081
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -29.752
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -26.238
Dist. restrs. and SS energy: 6.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -293.984480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.984480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.121332 (E_RNA)
where:
Base-Base interactions energy: -184.697
where: short stacking energy: -82.275
Base-Backbone interact. energy: -0.816
local terms energy: -114.608800
where:
bonds (distance) C4'-P energy: -32.409
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -18.633
flat angles P-C4'-P energy: -20.274
tors. eta vs tors. theta energy: -12.113
Dist. restrs. and SS energy: 6.137 (S_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: 52
Temperature: 1.300000
Total energy: -311.201929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.201929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.935177 (E_RNA)
where:
Base-Base interactions energy: -187.540
where: short stacking energy: -89.373
Base-Backbone interact. energy: -0.961
local terms energy: -127.434541
where:
bonds (distance) C4'-P energy: -28.313
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -24.748
flat angles P-C4'-P energy: -28.076
tors. eta vs tors. theta energy: -16.190
Dist. restrs. and SS energy: 4.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -229.738142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.738142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.608443 (E_RNA)
where:
Base-Base interactions energy: -122.949
where: short stacking energy: -63.266
Base-Backbone interact. energy: -0.467
local terms energy: -111.893021
where:
bonds (distance) C4'-P energy: -35.631
bonds (distance) P-C4' energy: -23.184
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -14.666
tors. eta vs tors. theta energy: -7.484
Dist. restrs. and SS energy: 4.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -549.176345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.176345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.376020 (E_RNA)
where:
Base-Base interactions energy: -379.419
where: short stacking energy: -160.367
Base-Backbone interact. energy: 0.052
local terms energy: -175.008541
where:
bonds (distance) C4'-P energy: -36.200
bonds (distance) P-C4' energy: -36.095
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -46.783
Dist. restrs. and SS energy: 5.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -525.487868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.487868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.632642 (E_RNA)
where:
Base-Base interactions energy: -363.354
where: short stacking energy: -171.151
Base-Backbone interact. energy: -0.424
local terms energy: -167.854580
where:
bonds (distance) C4'-P energy: -34.932
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -54.686
Dist. restrs. and SS energy: 6.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -466.876093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.876093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.937302 (E_RNA)
where:
Base-Base interactions energy: -306.921
where: short stacking energy: -146.437
Base-Backbone interact. energy: -0.135
local terms energy: -165.881659
where:
bonds (distance) C4'-P energy: -37.480
bonds (distance) P-C4' energy: -23.303
flat angles C4'-P-C4' energy: -37.401
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -45.182
Dist. restrs. and SS energy: 6.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -458.909174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.909174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.129715 (E_RNA)
where:
Base-Base interactions energy: -315.510
where: short stacking energy: -135.470
Base-Backbone interact. energy: -1.284
local terms energy: -149.335955
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -37.122
flat angles C4'-P-C4' energy: -35.671
flat angles P-C4'-P energy: -10.610
tors. eta vs tors. theta energy: -36.751
Dist. restrs. and SS energy: 7.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -427.564621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.564621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.158120 (E_RNA)
where:
Base-Base interactions energy: -274.408
where: short stacking energy: -129.578
Base-Backbone interact. energy: -0.058
local terms energy: -159.691620
where:
bonds (distance) C4'-P energy: -25.723
bonds (distance) P-C4' energy: -31.758
flat angles C4'-P-C4' energy: -38.119
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -39.912
Dist. restrs. and SS energy: 6.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -421.409822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.409822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.718525 (E_RNA)
where:
Base-Base interactions energy: -288.675
where: short stacking energy: -133.149
Base-Backbone interact. energy: -0.464
local terms energy: -137.578703
where:
bonds (distance) C4'-P energy: -18.075
bonds (distance) P-C4' energy: -28.744
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -35.393
Dist. restrs. and SS energy: 5.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -376.985972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.985972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.683498 (E_RNA)
where:
Base-Base interactions energy: -247.415
where: short stacking energy: -105.849
Base-Backbone interact. energy: -0.147
local terms energy: -135.121342
where:
bonds (distance) C4'-P energy: -26.821
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -30.352
flat angles P-C4'-P energy: -17.386
tors. eta vs tors. theta energy: -33.173
Dist. restrs. and SS energy: 5.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -280.736865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.736865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.864525 (E_RNA)
where:
Base-Base interactions energy: -162.029
where: short stacking energy: -90.152
Base-Backbone interact. energy: -0.771
local terms energy: -123.064003
where:
bonds (distance) C4'-P energy: -21.521
bonds (distance) P-C4' energy: -30.520
flat angles C4'-P-C4' energy: -33.074
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -19.247
Dist. restrs. and SS energy: 5.128 (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: 2
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -290.882317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.882317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.453022 (E_RNA)
where:
Base-Base interactions energy: -174.406
where: short stacking energy: -93.188
Base-Backbone interact. energy: -0.577
local terms energy: -122.470342
where:
bonds (distance) C4'-P energy: -27.388
bonds (distance) P-C4' energy: -34.452
flat angles C4'-P-C4' energy: -21.850
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -14.501
Dist. restrs. and SS energy: 6.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -208.375923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.375923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.375485 (E_RNA)
where:
Base-Base interactions energy: -114.363
where: short stacking energy: -61.924
Base-Backbone interact. energy: -0.345
local terms energy: -102.667620
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -29.952
flat angles C4'-P-C4' energy: -26.810
flat angles P-C4'-P energy: -7.360
tors. eta vs tors. theta energy: -15.065
Dist. restrs. and SS energy: 9.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -577.328795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.328795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.626808 (E_RNA)
where:
Base-Base interactions energy: -402.280
where: short stacking energy: -170.745
Base-Backbone interact. energy: -0.595
local terms energy: -179.751689
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -36.261
flat angles C4'-P-C4' energy: -32.216
flat angles P-C4'-P energy: -31.794
tors. eta vs tors. theta energy: -54.027
Dist. restrs. and SS energy: 5.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -528.591977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.591977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.739533 (E_RNA)
where:
Base-Base interactions energy: -358.380
where: short stacking energy: -164.645
Base-Backbone interact. energy: -0.198
local terms energy: -175.161130
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -32.689
flat angles C4'-P-C4' energy: -35.372
flat angles P-C4'-P energy: -29.226
tors. eta vs tors. theta energy: -50.113
Dist. restrs. and SS energy: 5.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -464.190887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.190887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.316646 (E_RNA)
where:
Base-Base interactions energy: -311.437
where: short stacking energy: -148.953
Base-Backbone interact. energy: -0.291
local terms energy: -157.589382
where:
bonds (distance) C4'-P energy: -30.202
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -31.860
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -41.419
Dist. restrs. and SS energy: 5.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -449.181385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.181385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.769818 (E_RNA)
where:
Base-Base interactions energy: -296.273
where: short stacking energy: -133.773
Base-Backbone interact. energy: 0.078
local terms energy: -157.574645
where:
bonds (distance) C4'-P energy: -29.824
bonds (distance) P-C4' energy: -33.824
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -26.388
tors. eta vs tors. theta energy: -37.822
Dist. restrs. and SS energy: 4.588 (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: 1
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -455.362874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.362874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.580548 (E_RNA)
where:
Base-Base interactions energy: -302.551
where: short stacking energy: -142.972
Base-Backbone interact. energy: 5.880
local terms energy: -163.909471
where:
bonds (distance) C4'-P energy: -32.507
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -37.847
flat angles P-C4'-P energy: -20.657
tors. eta vs tors. theta energy: -45.609
Dist. restrs. and SS energy: 5.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -415.430533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.430533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.560249 (E_RNA)
where:
Base-Base interactions energy: -286.595
where: short stacking energy: -118.439
Base-Backbone interact. energy: -0.982
local terms energy: -134.983181
where:
bonds (distance) C4'-P energy: -31.245
bonds (distance) P-C4' energy: -24.202
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -27.442
Dist. restrs. and SS energy: 7.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -403.689322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.689322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.937299 (E_RNA)
where:
Base-Base interactions energy: -260.842
where: short stacking energy: -121.941
Base-Backbone interact. energy: -0.689
local terms energy: -147.406343
where:
bonds (distance) C4'-P energy: -30.089
bonds (distance) P-C4' energy: -35.525
flat angles C4'-P-C4' energy: -27.204
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -31.491
Dist. restrs. and SS energy: 5.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -293.861657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.861657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.539988 (E_RNA)
where:
Base-Base interactions energy: -170.798
where: short stacking energy: -91.917
Base-Backbone interact. energy: -0.695
local terms energy: -128.046272
where:
bonds (distance) C4'-P energy: -33.903
bonds (distance) P-C4' energy: -32.662
flat angles C4'-P-C4' energy: -32.012
flat angles P-C4'-P energy: -16.276
tors. eta vs tors. theta energy: -13.193
Dist. restrs. and SS energy: 5.678 (S_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: 54
Temperature: 1.300000
Total energy: -295.209163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.209163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.148493 (E_RNA)
where:
Base-Base interactions energy: -176.778
where: short stacking energy: -85.846
Base-Backbone interact. energy: -0.807
local terms energy: -123.563559
where:
bonds (distance) C4'-P energy: -28.487
bonds (distance) P-C4' energy: -32.133
flat angles C4'-P-C4' energy: -19.176
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -22.577
Dist. restrs. and SS energy: 5.939 (S_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: 54
Temperature: 1.350000
Total energy: -309.674959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.674959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.761485 (E_RNA)
where:
Base-Base interactions energy: -202.367
where: short stacking energy: -97.736
Base-Backbone interact. energy: -0.384
local terms energy: -112.010236
where:
bonds (distance) C4'-P energy: -27.722
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -26.394
flat angles P-C4'-P energy: -15.025
tors. eta vs tors. theta energy: -13.961
Dist. restrs. and SS energy: 5.087 (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: 3
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -580.564856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.564856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.053685 (E_RNA)
where:
Base-Base interactions energy: -418.104
where: short stacking energy: -164.887
Base-Backbone interact. energy: -0.412
local terms energy: -167.537622
where:
bonds (distance) C4'-P energy: -31.529
bonds (distance) P-C4' energy: -36.027
flat angles C4'-P-C4' energy: -35.778
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -47.178
Dist. restrs. and SS energy: 5.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -476.337376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.337376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.924459 (E_RNA)
where:
Base-Base interactions energy: -307.198
where: short stacking energy: -145.284
Base-Backbone interact. energy: 2.048
local terms energy: -176.774581
where:
bonds (distance) C4'-P energy: -34.709
bonds (distance) P-C4' energy: -31.722
flat angles C4'-P-C4' energy: -41.068
flat angles P-C4'-P energy: -25.999
tors. eta vs tors. theta energy: -43.277
Dist. restrs. and SS energy: 5.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -509.899243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.899243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.119834 (E_RNA)
where:
Base-Base interactions energy: -357.022
where: short stacking energy: -155.086
Base-Backbone interact. energy: -0.115
local terms energy: -157.982061
where:
bonds (distance) C4'-P energy: -20.019
bonds (distance) P-C4' energy: -29.147
flat angles C4'-P-C4' energy: -39.250
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -46.458
Dist. restrs. and SS energy: 5.221 (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: 55
Temperature: 1.050000
Total energy: -434.479970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.479970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.644753 (E_RNA)
where:
Base-Base interactions energy: -290.746
where: short stacking energy: -130.088
Base-Backbone interact. energy: 0.314
local terms energy: -150.211891
where:
bonds (distance) C4'-P energy: -32.053
bonds (distance) P-C4' energy: -29.758
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -18.319
tors. eta vs tors. theta energy: -36.084
Dist. restrs. and SS energy: 6.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -467.019939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.019939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.801844 (E_RNA)
where:
Base-Base interactions energy: -315.898
where: short stacking energy: -146.982
Base-Backbone interact. energy: -1.324
local terms energy: -154.580150
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -25.710
flat angles C4'-P-C4' energy: -33.281
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -48.486
Dist. restrs. and SS energy: 4.782 (S_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: 55
Temperature: 1.150000
Total energy: -430.548330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.548330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.662658 (E_RNA)
where:
Base-Base interactions energy: -280.762
where: short stacking energy: -122.458
Base-Backbone interact. energy: -0.242
local terms energy: -155.658982
where:
bonds (distance) C4'-P energy: -31.854
bonds (distance) P-C4' energy: -31.807
flat angles C4'-P-C4' energy: -36.769
flat angles P-C4'-P energy: -18.505
tors. eta vs tors. theta energy: -36.724
Dist. restrs. and SS energy: 6.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -367.378906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.378906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.233332 (E_RNA)
where:
Base-Base interactions energy: -230.662
where: short stacking energy: -109.208
Base-Backbone interact. energy: -0.920
local terms energy: -140.651091
where:
bonds (distance) C4'-P energy: -31.778
bonds (distance) P-C4' energy: -27.348
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -33.190
Dist. restrs. and SS energy: 4.854 (S_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: 55
Temperature: 1.250000
Total energy: -316.036676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.036676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.303904 (E_RNA)
where:
Base-Base interactions energy: -206.792
where: short stacking energy: -101.155
Base-Backbone interact. energy: 1.407
local terms energy: -115.918855
where:
bonds (distance) C4'-P energy: -22.498
bonds (distance) P-C4' energy: -26.477
flat angles C4'-P-C4' energy: -29.085
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -15.566
Dist. restrs. and SS energy: 5.267 (S_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: 55
Temperature: 1.300000
Total energy: -304.625655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.625655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.329275 (E_RNA)
where:
Base-Base interactions energy: -190.091
where: short stacking energy: -101.082
Base-Backbone interact. energy: 1.181
local terms energy: -122.419637
where:
bonds (distance) C4'-P energy: -22.984
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -25.528
flat angles P-C4'-P energy: -19.357
tors. eta vs tors. theta energy: -23.779
Dist. restrs. and SS energy: 6.704 (S_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: 55
Temperature: 1.350000
Total energy: -273.690852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.690852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.214911 (E_RNA)
where:
Base-Base interactions energy: -157.947
where: short stacking energy: -67.265
Base-Backbone interact. energy: -0.367
local terms energy: -121.901297
where:
bonds (distance) C4'-P energy: -23.375
bonds (distance) P-C4' energy: -35.387
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -14.675
Dist. restrs. and SS energy: 6.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -572.349048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.349048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.556192 (E_RNA)
where:
Base-Base interactions energy: -390.207
where: short stacking energy: -152.316
Base-Backbone interact. energy: -0.172
local terms energy: -188.177102
where:
bonds (distance) C4'-P energy: -35.699
bonds (distance) P-C4' energy: -31.558
flat angles C4'-P-C4' energy: -39.979
flat angles P-C4'-P energy: -26.585
tors. eta vs tors. theta energy: -54.356
Dist. restrs. and SS energy: 6.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -494.471073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.471073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.337373 (E_RNA)
where:
Base-Base interactions energy: -318.459
where: short stacking energy: -148.429
Base-Backbone interact. energy: -0.694
local terms energy: -181.183781
where:
bonds (distance) C4'-P energy: -34.870
bonds (distance) P-C4' energy: -39.996
flat angles C4'-P-C4' energy: -34.998
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -49.543
Dist. restrs. and SS energy: 5.866 (S_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: 56
Temperature: 1.000000
Total energy: -523.656093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.656093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.249715 (E_RNA)
where:
Base-Base interactions energy: -345.229
where: short stacking energy: -159.898
Base-Backbone interact. energy: -0.371
local terms energy: -184.649861
where:
bonds (distance) C4'-P energy: -35.057
bonds (distance) P-C4' energy: -36.676
flat angles C4'-P-C4' energy: -37.467
flat angles P-C4'-P energy: -24.250
tors. eta vs tors. theta energy: -51.201
Dist. restrs. and SS energy: 6.594 (S_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: 56
Temperature: 1.050000
Total energy: -446.822027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.822027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.290063 (E_RNA)
where:
Base-Base interactions energy: -303.760
where: short stacking energy: -127.752
Base-Backbone interact. energy: 0.530
local terms energy: -151.060024
where:
bonds (distance) C4'-P energy: -36.813
bonds (distance) P-C4' energy: -36.093
flat angles C4'-P-C4' energy: -33.528
flat angles P-C4'-P energy: -14.246
tors. eta vs tors. theta energy: -30.380
Dist. restrs. and SS energy: 7.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -469.072114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.072114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.704618 (E_RNA)
where:
Base-Base interactions energy: -317.940
where: short stacking energy: -148.955
Base-Backbone interact. energy: -0.730
local terms energy: -156.034355
where:
bonds (distance) C4'-P energy: -29.708
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -34.084
flat angles P-C4'-P energy: -16.443
tors. eta vs tors. theta energy: -45.344
Dist. restrs. and SS energy: 5.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -400.897968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.897968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.164097 (E_RNA)
where:
Base-Base interactions energy: -269.918
where: short stacking energy: -120.197
Base-Backbone interact. energy: 0.271
local terms energy: -135.968002
where:
bonds (distance) C4'-P energy: -29.755
bonds (distance) P-C4' energy: -23.288
flat angles C4'-P-C4' energy: -29.622
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -28.795
Dist. restrs. and SS energy: 4.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -384.961009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.961009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.534837 (E_RNA)
where:
Base-Base interactions energy: -245.970
where: short stacking energy: -113.084
Base-Backbone interact. energy: -0.869
local terms energy: -142.695811
where:
bonds (distance) C4'-P energy: -29.497
bonds (distance) P-C4' energy: -33.809
flat angles C4'-P-C4' energy: -26.780
flat angles P-C4'-P energy: -26.567
tors. eta vs tors. theta energy: -26.043
Dist. restrs. and SS energy: 4.574 (S_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: 56
Temperature: 1.250000
Total energy: -331.362967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.362967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.280206 (E_RNA)
where:
Base-Base interactions energy: -204.342
where: short stacking energy: -98.093
Base-Backbone interact. energy: -0.773
local terms energy: -133.165193
where:
bonds (distance) C4'-P energy: -32.912
bonds (distance) P-C4' energy: -36.326
flat angles C4'-P-C4' energy: -29.116
flat angles P-C4'-P energy: -15.197
tors. eta vs tors. theta energy: -19.614
Dist. restrs. and SS energy: 6.917 (S_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: -341.171310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.171310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.459496 (E_RNA)
where:
Base-Base interactions energy: -212.512
where: short stacking energy: -104.093
Base-Backbone interact. energy: -0.478
local terms energy: -136.470354
where:
bonds (distance) C4'-P energy: -26.553
bonds (distance) P-C4' energy: -30.777
flat angles C4'-P-C4' energy: -31.911
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -23.401
Dist. restrs. and SS energy: 8.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -283.237667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.237667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.812672 (E_RNA)
where:
Base-Base interactions energy: -180.789
where: short stacking energy: -74.665
Base-Backbone interact. energy: -0.091
local terms energy: -108.932905
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -25.257
flat angles C4'-P-C4' energy: -27.619
flat angles P-C4'-P energy: -14.828
tors. eta vs tors. theta energy: -12.047
Dist. restrs. and SS energy: 6.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -567.940883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.940883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.087985 (E_RNA)
where:
Base-Base interactions energy: -399.538
where: short stacking energy: -157.330
Base-Backbone interact. energy: 0.130
local terms energy: -174.680223
where:
bonds (distance) C4'-P energy: -31.037
bonds (distance) P-C4' energy: -30.391
flat angles C4'-P-C4' energy: -38.712
flat angles P-C4'-P energy: -26.069
tors. eta vs tors. theta energy: -48.469
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: 2, replica: 7
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -550.008490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.008490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.857955 (E_RNA)
where:
Base-Base interactions energy: -369.123
where: short stacking energy: -157.808
Base-Backbone interact. energy: -1.637
local terms energy: -185.097332
where:
bonds (distance) C4'-P energy: -37.525
bonds (distance) P-C4' energy: -36.321
flat angles C4'-P-C4' energy: -37.986
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -48.782
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -479.807705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.807705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.254521 (E_RNA)
where:
Base-Base interactions energy: -321.135
where: short stacking energy: -130.947
Base-Backbone interact. energy: -1.347
local terms energy: -162.771974
where:
bonds (distance) C4'-P energy: -35.121
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -30.048
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -42.091
Dist. restrs. and SS energy: 5.447 (S_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: -453.739514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.739514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.321592 (E_RNA)
where:
Base-Base interactions energy: -315.178
where: short stacking energy: -129.173
Base-Backbone interact. energy: -1.259
local terms energy: -142.884553
where:
bonds (distance) C4'-P energy: -29.080
bonds (distance) P-C4' energy: -25.292
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -20.159
tors. eta vs tors. theta energy: -35.089
Dist. restrs. and SS energy: 5.582 (S_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: 57
Temperature: 1.100000
Total energy: -443.499744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.499744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.409391 (E_RNA)
where:
Base-Base interactions energy: -297.777
where: short stacking energy: -129.133
Base-Backbone interact. energy: -0.872
local terms energy: -150.760556
where:
bonds (distance) C4'-P energy: -21.703
bonds (distance) P-C4' energy: -36.309
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -25.778
tors. eta vs tors. theta energy: -37.498
Dist. restrs. and SS energy: 5.910 (S_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: 57
Temperature: 1.150000
Total energy: -403.348550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.348550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.807475 (E_RNA)
where:
Base-Base interactions energy: -261.661
where: short stacking energy: -125.090
Base-Backbone interact. energy: -0.570
local terms energy: -147.263871
where:
bonds (distance) C4'-P energy: -32.876
bonds (distance) P-C4' energy: -32.665
flat angles C4'-P-C4' energy: -31.449
flat angles P-C4'-P energy: -16.385
tors. eta vs tors. theta energy: -33.889
Dist. restrs. and SS energy: 5.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -379.680404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.680404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.060890 (E_RNA)
where:
Base-Base interactions energy: -242.287
where: short stacking energy: -112.912
Base-Backbone interact. energy: -0.336
local terms energy: -143.438230
where:
bonds (distance) C4'-P energy: -34.019
bonds (distance) P-C4' energy: -33.305
flat angles C4'-P-C4' energy: -30.853
flat angles P-C4'-P energy: -18.050
tors. eta vs tors. theta energy: -27.211
Dist. restrs. and SS energy: 6.380 (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: 9
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -360.932012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.932012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.848932 (E_RNA)
where:
Base-Base interactions energy: -231.965
where: short stacking energy: -114.670
Base-Backbone interact. energy: -0.019
local terms energy: -133.865321
where:
bonds (distance) C4'-P energy: -28.905
bonds (distance) P-C4' energy: -20.653
flat angles C4'-P-C4' energy: -35.209
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -27.909
Dist. restrs. and SS energy: 4.917 (S_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: 57
Temperature: 1.300000
Total energy: -327.513104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.513104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.224803 (E_RNA)
where:
Base-Base interactions energy: -207.697
where: short stacking energy: -105.811
Base-Backbone interact. energy: 0.188
local terms energy: -125.716637
where:
bonds (distance) C4'-P energy: -23.541
bonds (distance) P-C4' energy: -31.646
flat angles C4'-P-C4' energy: -36.835
flat angles P-C4'-P energy: -11.935
tors. eta vs tors. theta energy: -21.761
Dist. restrs. and SS energy: 5.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -299.326492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.326492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.665396 (E_RNA)
where:
Base-Base interactions energy: -181.307
where: short stacking energy: -88.399
Base-Backbone interact. energy: -0.263
local terms energy: -123.095566
where:
bonds (distance) C4'-P energy: -27.158
bonds (distance) P-C4' energy: -23.716
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -24.820
tors. eta vs tors. theta energy: -18.355
Dist. restrs. and SS energy: 5.339 (S_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: -562.082173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.082173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.507196 (E_RNA)
where:
Base-Base interactions energy: -387.493
where: short stacking energy: -154.027
Base-Backbone interact. energy: 2.008
local terms energy: -182.022197
where:
bonds (distance) C4'-P energy: -37.964
bonds (distance) P-C4' energy: -30.554
flat angles C4'-P-C4' energy: -38.551
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -51.478
Dist. restrs. and SS energy: 5.425 (S_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: 58
Temperature: 0.950000
Total energy: -547.417280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.417280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.541360 (E_RNA)
where:
Base-Base interactions energy: -375.661
where: short stacking energy: -165.572
Base-Backbone interact. energy: 0.481
local terms energy: -178.360616
where:
bonds (distance) C4'-P energy: -33.289
bonds (distance) P-C4' energy: -36.286
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -54.901
Dist. restrs. and SS energy: 6.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -477.184209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.184209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.835242 (E_RNA)
where:
Base-Base interactions energy: -307.243
where: short stacking energy: -151.671
Base-Backbone interact. energy: -0.037
local terms energy: -176.555372
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -39.540
flat angles C4'-P-C4' energy: -38.680
flat angles P-C4'-P energy: -27.300
tors. eta vs tors. theta energy: -42.734
Dist. restrs. and SS energy: 6.651 (S_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: -453.529881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.529881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.349465 (E_RNA)
where:
Base-Base interactions energy: -310.504
where: short stacking energy: -132.460
Base-Backbone interact. energy: -0.172
local terms energy: -149.673189
where:
bonds (distance) C4'-P energy: -29.276
bonds (distance) P-C4' energy: -24.795
flat angles C4'-P-C4' energy: -39.509
flat angles P-C4'-P energy: -22.941
tors. eta vs tors. theta energy: -33.152
Dist. restrs. and SS energy: 6.820 (S_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: 58
Temperature: 1.100000
Total energy: -457.285567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.285567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.879263 (E_RNA)
where:
Base-Base interactions energy: -300.328
where: short stacking energy: -135.826
Base-Backbone interact. energy: -1.026
local terms energy: -161.524825
where:
bonds (distance) C4'-P energy: -31.478
bonds (distance) P-C4' energy: -33.511
flat angles C4'-P-C4' energy: -36.603
flat angles P-C4'-P energy: -25.670
tors. eta vs tors. theta energy: -34.264
Dist. restrs. and SS energy: 5.594 (S_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: 58
Temperature: 1.150000
Total energy: -378.493381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.493381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.708865 (E_RNA)
where:
Base-Base interactions energy: -247.330
where: short stacking energy: -105.686
Base-Backbone interact. energy: -0.331
local terms energy: -136.047101
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -35.286
flat angles C4'-P-C4' energy: -35.754
flat angles P-C4'-P energy: -9.273
tors. eta vs tors. theta energy: -27.871
Dist. restrs. and SS energy: 5.215 (S_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: 58
Temperature: 1.200000
Total energy: -379.797875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.797875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.935416 (E_RNA)
where:
Base-Base interactions energy: -247.136
where: short stacking energy: -123.007
Base-Backbone interact. energy: -0.202
local terms energy: -139.511779
where:
bonds (distance) C4'-P energy: -25.350
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -33.903
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -34.510
Dist. restrs. and SS energy: 6.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -299.136555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.136555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.100222 (E_RNA)
where:
Base-Base interactions energy: -177.819
where: short stacking energy: -95.484
Base-Backbone interact. energy: -0.066
local terms energy: -128.215357
where:
bonds (distance) C4'-P energy: -23.270
bonds (distance) P-C4' energy: -34.813
flat angles C4'-P-C4' energy: -25.456
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -22.967
Dist. restrs. and SS energy: 6.964 (S_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: 58
Temperature: 1.300000
Total energy: -280.306632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.306632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.287621 (E_RNA)
where:
Base-Base interactions energy: -180.819
where: short stacking energy: -80.662
Base-Backbone interact. energy: -0.389
local terms energy: -104.428761
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -27.131
flat angles C4'-P-C4' energy: -23.488
flat angles P-C4'-P energy: -15.533
tors. eta vs tors. theta energy: -16.027
Dist. restrs. and SS energy: 4.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -286.033695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.033695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.115679 (E_RNA)
where:
Base-Base interactions energy: -177.165
where: short stacking energy: -81.292
Base-Backbone interact. energy: -0.363
local terms energy: -113.587632
where:
bonds (distance) C4'-P energy: -27.514
bonds (distance) P-C4' energy: -30.038
flat angles C4'-P-C4' energy: -28.168
flat angles P-C4'-P energy: -14.030
tors. eta vs tors. theta energy: -13.838
Dist. restrs. and SS energy: 5.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -559.988965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.988965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.994362 (E_RNA)
where:
Base-Base interactions energy: -383.634
where: short stacking energy: -158.584
Base-Backbone interact. energy: -0.248
local terms energy: -182.111868
where:
bonds (distance) C4'-P energy: -34.482
bonds (distance) P-C4' energy: -33.559
flat angles C4'-P-C4' energy: -39.992
flat angles P-C4'-P energy: -25.271
tors. eta vs tors. theta energy: -48.808
Dist. restrs. and SS energy: 6.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -533.522718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.522718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.356699 (E_RNA)
where:
Base-Base interactions energy: -360.760
where: short stacking energy: -161.793
Base-Backbone interact. energy: -1.123
local terms energy: -177.473306
where:
bonds (distance) C4'-P energy: -31.738
bonds (distance) P-C4' energy: -33.437
flat angles C4'-P-C4' energy: -36.573
flat angles P-C4'-P energy: -27.247
tors. eta vs tors. theta energy: -48.479
Dist. restrs. and SS energy: 5.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -472.390782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.390782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.230495 (E_RNA)
where:
Base-Base interactions energy: -309.576
where: short stacking energy: -140.904
Base-Backbone interact. energy: -0.932
local terms energy: -166.722146
where:
bonds (distance) C4'-P energy: -32.044
bonds (distance) P-C4' energy: -28.478
flat angles C4'-P-C4' energy: -37.221
flat angles P-C4'-P energy: -26.531
tors. eta vs tors. theta energy: -42.448
Dist. restrs. and SS energy: 4.840 (S_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: 59
Temperature: 1.050000
Total energy: -450.442264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.442264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.205852 (E_RNA)
where:
Base-Base interactions energy: -301.687
where: short stacking energy: -136.032
Base-Backbone interact. energy: -1.852
local terms energy: -153.667099
where:
bonds (distance) C4'-P energy: -21.866
bonds (distance) P-C4' energy: -33.736
flat angles C4'-P-C4' energy: -36.077
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -40.105
Dist. restrs. and SS energy: 6.764 (S_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: -433.381369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.381369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.133953 (E_RNA)
where:
Base-Base interactions energy: -290.189
where: short stacking energy: -120.365
Base-Backbone interact. energy: -0.392
local terms energy: -149.553220
where:
bonds (distance) C4'-P energy: -36.268
bonds (distance) P-C4' energy: -33.019
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -18.561
tors. eta vs tors. theta energy: -28.827
Dist. restrs. and SS energy: 6.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -387.272171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.272171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.815720 (E_RNA)
where:
Base-Base interactions energy: -256.060
where: short stacking energy: -113.418
Base-Backbone interact. energy: -1.037
local terms energy: -135.718357
where:
bonds (distance) C4'-P energy: -31.009
bonds (distance) P-C4' energy: -29.588
flat angles C4'-P-C4' energy: -28.500
flat angles P-C4'-P energy: -16.783
tors. eta vs tors. theta energy: -29.837
Dist. restrs. and SS energy: 5.544 (S_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: 59
Temperature: 1.200000
Total energy: -364.378348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.378348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.465680 (E_RNA)
where:
Base-Base interactions energy: -229.137
where: short stacking energy: -108.882
Base-Backbone interact. energy: -0.882
local terms energy: -140.447000
where:
bonds (distance) C4'-P energy: -24.211
bonds (distance) P-C4' energy: -34.958
flat angles C4'-P-C4' energy: -35.307
flat angles P-C4'-P energy: -17.636
tors. eta vs tors. theta energy: -28.335
Dist. restrs. and SS energy: 6.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -301.745842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.745842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.582849 (E_RNA)
where:
Base-Base interactions energy: -185.170
where: short stacking energy: -82.652
Base-Backbone interact. energy: -0.737
local terms energy: -122.675453
where:
bonds (distance) C4'-P energy: -28.670
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -29.660
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -13.454
Dist. restrs. and SS energy: 6.837 (S_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: 59
Temperature: 1.300000
Total energy: -305.672730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.672730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.999949 (E_RNA)
where:
Base-Base interactions energy: -189.080
where: short stacking energy: -95.918
Base-Backbone interact. energy: -0.306
local terms energy: -120.613884
where:
bonds (distance) C4'-P energy: -35.536
bonds (distance) P-C4' energy: -24.088
flat angles C4'-P-C4' energy: -25.146
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -15.454
Dist. restrs. and SS energy: 4.327 (S_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: 59
Temperature: 1.350000
Total energy: -275.362177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.362177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.005440 (E_RNA)
where:
Base-Base interactions energy: -166.252
where: short stacking energy: -71.575
Base-Backbone interact. energy: -0.534
local terms energy: -115.219319
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -22.300
flat angles C4'-P-C4' energy: -28.402
flat angles P-C4'-P energy: -22.617
tors. eta vs tors. theta energy: -13.438
Dist. restrs. and SS energy: 6.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -555.972173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.972173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.961263 (E_RNA)
where:
Base-Base interactions energy: -381.569
where: short stacking energy: -160.349
Base-Backbone interact. energy: 0.773
local terms energy: -182.164321
where:
bonds (distance) C4'-P energy: -30.611
bonds (distance) P-C4' energy: -36.235
flat angles C4'-P-C4' energy: -31.436
flat angles P-C4'-P energy: -32.034
tors. eta vs tors. theta energy: -51.848
Dist. restrs. and SS energy: 6.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -537.484838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.484838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.676957 (E_RNA)
where:
Base-Base interactions energy: -361.972
where: short stacking energy: -166.210
Base-Backbone interact. energy: -0.235
local terms energy: -180.470318
where:
bonds (distance) C4'-P energy: -38.490
bonds (distance) P-C4' energy: -30.938
flat angles C4'-P-C4' energy: -39.400
flat angles P-C4'-P energy: -21.076
tors. eta vs tors. theta energy: -50.567
Dist. restrs. and SS energy: 5.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -446.612437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.612437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.987868 (E_RNA)
where:
Base-Base interactions energy: -302.887
where: short stacking energy: -140.228
Base-Backbone interact. energy: -0.945
local terms energy: -148.155677
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -30.378
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -18.494
tors. eta vs tors. theta energy: -40.681
Dist. restrs. and SS energy: 5.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -466.059797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.059797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.989526 (E_RNA)
where:
Base-Base interactions energy: -309.523
where: short stacking energy: -142.921
Base-Backbone interact. energy: -0.096
local terms energy: -163.370176
where:
bonds (distance) C4'-P energy: -31.551
bonds (distance) P-C4' energy: -33.793
flat angles C4'-P-C4' energy: -34.247
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -40.206
Dist. restrs. and SS energy: 6.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -436.036147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.036147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.340300 (E_RNA)
where:
Base-Base interactions energy: -288.560
where: short stacking energy: -137.208
Base-Backbone interact. energy: -0.973
local terms energy: -151.822960
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -27.126
flat angles C4'-P-C4' energy: -34.631
flat angles P-C4'-P energy: -21.014
tors. eta vs tors. theta energy: -41.696
Dist. restrs. and SS energy: 5.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -397.446719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.446719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.794590 (E_RNA)
where:
Base-Base interactions energy: -260.068
where: short stacking energy: -101.980
Base-Backbone interact. energy: -0.435
local terms energy: -144.291826
where:
bonds (distance) C4'-P energy: -28.835
bonds (distance) P-C4' energy: -32.452
flat angles C4'-P-C4' energy: -34.162
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -29.122
Dist. restrs. and SS energy: 7.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -385.924577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.924577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.006057 (E_RNA)
where:
Base-Base interactions energy: -244.052
where: short stacking energy: -106.238
Base-Backbone interact. energy: -0.214
local terms energy: -146.739738
where:
bonds (distance) C4'-P energy: -35.154
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -33.840
flat angles P-C4'-P energy: -15.420
tors. eta vs tors. theta energy: -31.167
Dist. restrs. and SS energy: 5.081 (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: 60
Temperature: 1.250000
Total energy: -258.028142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.028142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.827291 (E_RNA)
where:
Base-Base interactions energy: -162.265
where: short stacking energy: -77.413
Base-Backbone interact. energy: -0.591
local terms energy: -103.971800
where:
bonds (distance) C4'-P energy: -23.252
bonds (distance) P-C4' energy: -23.425
flat angles C4'-P-C4' energy: -17.737
flat angles P-C4'-P energy: -19.278
tors. eta vs tors. theta energy: -20.279
Dist. restrs. and SS energy: 8.799 (S_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: 60
Temperature: 1.300000
Total energy: -291.679127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.679127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.826589 (E_RNA)
where:
Base-Base interactions energy: -174.694
where: short stacking energy: -88.376
Base-Backbone interact. energy: 0.191
local terms energy: -123.323682
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -28.828
flat angles C4'-P-C4' energy: -24.826
flat angles P-C4'-P energy: -15.528
tors. eta vs tors. theta energy: -25.609
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: 10, replica: 9
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -275.372513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.372513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.637800 (E_RNA)
where:
Base-Base interactions energy: -163.593
where: short stacking energy: -67.315
Base-Backbone interact. energy: 1.778
local terms energy: -119.823008
where:
bonds (distance) C4'-P energy: -30.934
bonds (distance) P-C4' energy: -26.755
flat angles C4'-P-C4' energy: -32.443
flat angles P-C4'-P energy: -17.593
tors. eta vs tors. theta energy: -12.098
Dist. restrs. and SS energy: 6.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -575.017365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.017365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.780916 (E_RNA)
where:
Base-Base interactions energy: -406.416
where: short stacking energy: -165.538
Base-Backbone interact. energy: -1.095
local terms energy: -173.269646
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -34.813
flat angles C4'-P-C4' energy: -37.182
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -50.015
Dist. restrs. and SS energy: 5.764 (S_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: 61
Temperature: 0.950000
Total energy: -531.164181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.164181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.904867 (E_RNA)
where:
Base-Base interactions energy: -363.205
where: short stacking energy: -158.451
Base-Backbone interact. energy: -0.354
local terms energy: -173.346378
where:
bonds (distance) C4'-P energy: -33.890
bonds (distance) P-C4' energy: -34.064
flat angles C4'-P-C4' energy: -37.276
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -46.279
Dist. restrs. and SS energy: 5.741 (S_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: 61
Temperature: 1.000000
Total energy: -452.905484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.905484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.380552 (E_RNA)
where:
Base-Base interactions energy: -293.223
where: short stacking energy: -134.540
Base-Backbone interact. energy: 0.140
local terms energy: -164.297749
where:
bonds (distance) C4'-P energy: -36.527
bonds (distance) P-C4' energy: -36.418
flat angles C4'-P-C4' energy: -27.705
flat angles P-C4'-P energy: -26.645
tors. eta vs tors. theta energy: -37.002
Dist. restrs. and SS energy: 4.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -463.681825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.681825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.567758 (E_RNA)
where:
Base-Base interactions energy: -313.769
where: short stacking energy: -151.640
Base-Backbone interact. energy: -0.479
local terms energy: -155.319888
where:
bonds (distance) C4'-P energy: -29.903
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -18.362
tors. eta vs tors. theta energy: -44.204
Dist. restrs. and SS energy: 5.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -474.005220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.005220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.521442 (E_RNA)
where:
Base-Base interactions energy: -312.896
where: short stacking energy: -146.848
Base-Backbone interact. energy: -0.134
local terms energy: -166.491348
where:
bonds (distance) C4'-P energy: -33.556
bonds (distance) P-C4' energy: -35.835
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -50.708
Dist. restrs. and SS energy: 5.516 (S_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: 61
Temperature: 1.150000
Total energy: -379.288659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.288659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.905583 (E_RNA)
where:
Base-Base interactions energy: -232.388
where: short stacking energy: -106.618
Base-Backbone interact. energy: -1.396
local terms energy: -151.120734
where:
bonds (distance) C4'-P energy: -33.382
bonds (distance) P-C4' energy: -35.918
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -27.950
Dist. restrs. and SS energy: 5.617 (S_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: 61
Temperature: 1.200000
Total energy: -397.235884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.235884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.964572 (E_RNA)
where:
Base-Base interactions energy: -257.234
where: short stacking energy: -113.720
Base-Backbone interact. energy: -0.660
local terms energy: -149.070786
where:
bonds (distance) C4'-P energy: -20.902
bonds (distance) P-C4' energy: -39.908
flat angles C4'-P-C4' energy: -35.226
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -35.029
Dist. restrs. and SS energy: 9.729 (S_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: 61
Temperature: 1.250000
Total energy: -318.401568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.401568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.559601 (E_RNA)
where:
Base-Base interactions energy: -202.211
where: short stacking energy: -84.508
Base-Backbone interact. energy: -1.443
local terms energy: -120.905403
where:
bonds (distance) C4'-P energy: -20.657
bonds (distance) P-C4' energy: -36.920
flat angles C4'-P-C4' energy: -33.492
flat angles P-C4'-P energy: -19.913
tors. eta vs tors. theta energy: -9.922
Dist. restrs. and SS energy: 6.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -272.926699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.926699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.457267 (E_RNA)
where:
Base-Base interactions energy: -166.800
where: short stacking energy: -92.355
Base-Backbone interact. energy: -0.068
local terms energy: -112.588376
where:
bonds (distance) C4'-P energy: -22.552
bonds (distance) P-C4' energy: -27.775
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -9.864
tors. eta vs tors. theta energy: -21.868
Dist. restrs. and SS energy: 6.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -297.249446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.249446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.944163 (E_RNA)
where:
Base-Base interactions energy: -188.482
where: short stacking energy: -76.506
Base-Backbone interact. energy: -0.273
local terms energy: -114.188897
where:
bonds (distance) C4'-P energy: -27.569
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -30.596
flat angles P-C4'-P energy: -17.529
tors. eta vs tors. theta energy: -9.239
Dist. restrs. and SS energy: 5.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -538.882938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.882938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.328615 (E_RNA)
where:
Base-Base interactions energy: -370.170
where: short stacking energy: -154.984
Base-Backbone interact. energy: -0.237
local terms energy: -174.921878
where:
bonds (distance) C4'-P energy: -34.680
bonds (distance) P-C4' energy: -35.253
flat angles C4'-P-C4' energy: -38.830
flat angles P-C4'-P energy: -21.271
tors. eta vs tors. theta energy: -44.888
Dist. restrs. and SS energy: 6.446 (S_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: 62
Temperature: 0.950000
Total energy: -567.677918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.677918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.117341 (E_RNA)
where:
Base-Base interactions energy: -399.743
where: short stacking energy: -167.827
Base-Backbone interact. energy: -0.067
local terms energy: -173.307821
where:
bonds (distance) C4'-P energy: -31.302
bonds (distance) P-C4' energy: -35.721
flat angles C4'-P-C4' energy: -35.864
flat angles P-C4'-P energy: -16.795
tors. eta vs tors. theta energy: -53.626
Dist. restrs. and SS energy: 5.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -464.865080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.865080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.850176 (E_RNA)
where:
Base-Base interactions energy: -295.781
where: short stacking energy: -145.668
Base-Backbone interact. energy: -0.823
local terms energy: -173.246137
where:
bonds (distance) C4'-P energy: -35.610
bonds (distance) P-C4' energy: -32.690
flat angles C4'-P-C4' energy: -27.889
flat angles P-C4'-P energy: -31.680
tors. eta vs tors. theta energy: -45.378
Dist. restrs. and SS energy: 4.985 (S_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: 62
Temperature: 1.050000
Total energy: -424.421679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.421679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.577870 (E_RNA)
where:
Base-Base interactions energy: -283.400
where: short stacking energy: -121.143
Base-Backbone interact. energy: -0.193
local terms energy: -146.984777
where:
bonds (distance) C4'-P energy: -31.468
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -33.331
flat angles P-C4'-P energy: -24.728
tors. eta vs tors. theta energy: -28.625
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -476.812901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.812901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.307224 (E_RNA)
where:
Base-Base interactions energy: -328.154
where: short stacking energy: -133.113
Base-Backbone interact. energy: -0.146
local terms energy: -155.007117
where:
bonds (distance) C4'-P energy: -17.431
bonds (distance) P-C4' energy: -32.932
flat angles C4'-P-C4' energy: -36.877
flat angles P-C4'-P energy: -26.084
tors. eta vs tors. theta energy: -41.684
Dist. restrs. and SS energy: 6.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -409.789547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.789547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.790568 (E_RNA)
where:
Base-Base interactions energy: -263.640
where: short stacking energy: -132.092
Base-Backbone interact. energy: -1.411
local terms energy: -150.739483
where:
bonds (distance) C4'-P energy: -32.497
bonds (distance) P-C4' energy: -20.627
flat angles C4'-P-C4' energy: -34.409
flat angles P-C4'-P energy: -27.229
tors. eta vs tors. theta energy: -35.977
Dist. restrs. and SS energy: 6.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -374.778231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.778231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.416114 (E_RNA)
where:
Base-Base interactions energy: -241.891
where: short stacking energy: -98.154
Base-Backbone interact. energy: -1.357
local terms energy: -141.167796
where:
bonds (distance) C4'-P energy: -24.560
bonds (distance) P-C4' energy: -36.177
flat angles C4'-P-C4' energy: -32.582
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -25.558
Dist. restrs. and SS energy: 9.638 (S_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: 62
Temperature: 1.250000
Total energy: -303.529414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.529414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.239288 (E_RNA)
where:
Base-Base interactions energy: -179.895
where: short stacking energy: -100.098
Base-Backbone interact. energy: -0.406
local terms energy: -127.938887
where:
bonds (distance) C4'-P energy: -31.685
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -16.782
tors. eta vs tors. theta energy: -23.425
Dist. restrs. and SS energy: 4.710 (S_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: 62
Temperature: 1.300000
Total energy: -285.057471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.057471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.691870 (E_RNA)
where:
Base-Base interactions energy: -174.913
where: short stacking energy: -70.182
Base-Backbone interact. energy: -1.191
local terms energy: -114.587690
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -29.183
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -8.703
Dist. restrs. and SS energy: 5.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -274.052365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.052365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.376799 (E_RNA)
where:
Base-Base interactions energy: -165.334
where: short stacking energy: -76.323
Base-Backbone interact. energy: 0.037
local terms energy: -114.079483
where:
bonds (distance) C4'-P energy: -15.661
bonds (distance) P-C4' energy: -31.226
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -18.174
Dist. restrs. and SS energy: 5.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -547.055269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.055269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.129575 (E_RNA)
where:
Base-Base interactions energy: -364.234
where: short stacking energy: -149.171
Base-Backbone interact. energy: -0.141
local terms energy: -188.753884
where:
bonds (distance) C4'-P energy: -35.194
bonds (distance) P-C4' energy: -35.840
flat angles C4'-P-C4' energy: -38.843
flat angles P-C4'-P energy: -26.236
tors. eta vs tors. theta energy: -52.642
Dist. restrs. and SS energy: 6.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -557.558761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.558761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.958728 (E_RNA)
where:
Base-Base interactions energy: -390.601
where: short stacking energy: -154.447
Base-Backbone interact. energy: -0.666
local terms energy: -171.691743
where:
bonds (distance) C4'-P energy: -30.802
bonds (distance) P-C4' energy: -31.219
flat angles C4'-P-C4' energy: -38.173
flat angles P-C4'-P energy: -19.004
tors. eta vs tors. theta energy: -52.494
Dist. restrs. and SS energy: 5.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -459.217077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.217077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.370566 (E_RNA)
where:
Base-Base interactions energy: -294.306
where: short stacking energy: -144.030
Base-Backbone interact. energy: -0.431
local terms energy: -169.633590
where:
bonds (distance) C4'-P energy: -33.208
bonds (distance) P-C4' energy: -33.027
flat angles C4'-P-C4' energy: -38.918
flat angles P-C4'-P energy: -17.686
tors. eta vs tors. theta energy: -46.794
Dist. restrs. and SS energy: 5.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -499.841114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.841114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.241867 (E_RNA)
where:
Base-Base interactions energy: -340.542
where: short stacking energy: -134.120
Base-Backbone interact. energy: -0.472
local terms energy: -164.228695
where:
bonds (distance) C4'-P energy: -35.706
bonds (distance) P-C4' energy: -29.168
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -18.122
tors. eta vs tors. theta energy: -49.621
Dist. restrs. and SS energy: 5.401 (S_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: 63
Temperature: 1.100000
Total energy: -422.321111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.321111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.672084 (E_RNA)
where:
Base-Base interactions energy: -276.407
where: short stacking energy: -118.288
Base-Backbone interact. energy: -0.867
local terms energy: -151.397567
where:
bonds (distance) C4'-P energy: -30.355
bonds (distance) P-C4' energy: -33.320
flat angles C4'-P-C4' energy: -33.937
flat angles P-C4'-P energy: -26.650
tors. eta vs tors. theta energy: -27.136
Dist. restrs. and SS energy: 6.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -400.037460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.037460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.728466 (E_RNA)
where:
Base-Base interactions energy: -242.363
where: short stacking energy: -116.533
Base-Backbone interact. energy: -0.310
local terms energy: -163.055289
where:
bonds (distance) C4'-P energy: -40.480
bonds (distance) P-C4' energy: -34.273
flat angles C4'-P-C4' energy: -34.312
flat angles P-C4'-P energy: -20.766
tors. eta vs tors. theta energy: -33.223
Dist. restrs. and SS energy: 5.691 (S_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: 63
Temperature: 1.200000
Total energy: -368.020346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.020346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.469805 (E_RNA)
where:
Base-Base interactions energy: -242.160
where: short stacking energy: -102.348
Base-Backbone interact. energy: -0.217
local terms energy: -133.093285
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -29.075
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -19.109
Dist. restrs. and SS energy: 7.449 (S_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: 63
Temperature: 1.250000
Total energy: -321.067033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.067033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.651082 (E_RNA)
where:
Base-Base interactions energy: -204.839
where: short stacking energy: -99.701
Base-Backbone interact. energy: 0.141
local terms energy: -121.953302
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -21.774
flat angles P-C4'-P energy: -23.078
tors. eta vs tors. theta energy: -20.153
Dist. restrs. and SS energy: 5.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -296.241092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.241092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.103211 (E_RNA)
where:
Base-Base interactions energy: -190.119
where: short stacking energy: -83.635
Base-Backbone interact. energy: -0.090
local terms energy: -111.894361
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -21.199
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -16.361
Dist. restrs. and SS energy: 5.862 (S_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: 63
Temperature: 1.350000
Total energy: -229.207149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.207149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.377910 (E_RNA)
where:
Base-Base interactions energy: -123.331
where: short stacking energy: -74.060
Base-Backbone interact. energy: -0.305
local terms energy: -111.741780
where:
bonds (distance) C4'-P energy: -28.571
bonds (distance) P-C4' energy: -28.488
flat angles C4'-P-C4' energy: -21.233
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -13.237
Dist. restrs. and SS energy: 6.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -563.776487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.776487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.809508 (E_RNA)
where:
Base-Base interactions energy: -399.706
where: short stacking energy: -162.221
Base-Backbone interact. energy: -0.602
local terms energy: -169.500825
where:
bonds (distance) C4'-P energy: -30.897
bonds (distance) P-C4' energy: -31.563
flat angles C4'-P-C4' energy: -38.602
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -45.851
Dist. restrs. and SS energy: 6.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -540.402401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.402401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.505287 (E_RNA)
where:
Base-Base interactions energy: -364.675
where: short stacking energy: -160.176
Base-Backbone interact. energy: -0.527
local terms energy: -181.302801
where:
bonds (distance) C4'-P energy: -33.291
bonds (distance) P-C4' energy: -35.580
flat angles C4'-P-C4' energy: -36.613
flat angles P-C4'-P energy: -25.470
tors. eta vs tors. theta energy: -50.348
Dist. restrs. and SS energy: 6.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -507.440151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.440151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.880053 (E_RNA)
where:
Base-Base interactions energy: -351.546
where: short stacking energy: -167.866
Base-Backbone interact. energy: -0.008
local terms energy: -161.325933
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -29.626
flat angles C4'-P-C4' energy: -26.874
flat angles P-C4'-P energy: -23.612
tors. eta vs tors. theta energy: -54.646
Dist. restrs. and SS energy: 5.440 (S_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: 64
Temperature: 1.050000
Total energy: -442.639218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.639218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.694553 (E_RNA)
where:
Base-Base interactions energy: -291.607
where: short stacking energy: -138.266
Base-Backbone interact. energy: -0.331
local terms energy: -155.756316
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -34.441
flat angles C4'-P-C4' energy: -31.420
flat angles P-C4'-P energy: -21.098
tors. eta vs tors. theta energy: -43.332
Dist. restrs. and SS energy: 5.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -400.926304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.926304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.592734 (E_RNA)
where:
Base-Base interactions energy: -247.178
where: short stacking energy: -111.551
Base-Backbone interact. energy: -1.029
local terms energy: -159.385151
where:
bonds (distance) C4'-P energy: -34.430
bonds (distance) P-C4' energy: -26.946
flat angles C4'-P-C4' energy: -40.617
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -35.168
Dist. restrs. and SS energy: 6.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -408.611521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.611521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.000816 (E_RNA)
where:
Base-Base interactions energy: -265.148
where: short stacking energy: -115.123
Base-Backbone interact. energy: -0.558
local terms energy: -150.295096
where:
bonds (distance) C4'-P energy: -31.785
bonds (distance) P-C4' energy: -30.715
flat angles C4'-P-C4' energy: -36.914
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -29.322
Dist. restrs. and SS energy: 7.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -377.558114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.558114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.650204 (E_RNA)
where:
Base-Base interactions energy: -243.381
where: short stacking energy: -112.152
Base-Backbone interact. energy: -0.956
local terms energy: -139.313042
where:
bonds (distance) C4'-P energy: -24.679
bonds (distance) P-C4' energy: -29.244
flat angles C4'-P-C4' energy: -32.077
flat angles P-C4'-P energy: -28.089
tors. eta vs tors. theta energy: -25.225
Dist. restrs. and SS energy: 6.092 (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: 9
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -296.585326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.585326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.759370 (E_RNA)
where:
Base-Base interactions energy: -172.443
where: short stacking energy: -89.988
Base-Backbone interact. energy: -0.986
local terms energy: -128.329997
where:
bonds (distance) C4'-P energy: -29.941
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -20.994
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -22.706
Dist. restrs. and SS energy: 5.174 (S_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: 64
Temperature: 1.300000
Total energy: -299.737176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.737176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.815621 (E_RNA)
where:
Base-Base interactions energy: -178.367
where: short stacking energy: -95.039
Base-Backbone interact. energy: -0.527
local terms energy: -126.921833
where:
bonds (distance) C4'-P energy: -31.421
bonds (distance) P-C4' energy: -26.772
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -9.183
tors. eta vs tors. theta energy: -29.389
Dist. restrs. and SS energy: 6.078 (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: 5
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -226.748560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.748560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.019256 (E_RNA)
where:
Base-Base interactions energy: -126.939
where: short stacking energy: -69.903
Base-Backbone interact. energy: -0.240
local terms energy: -103.839678
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -24.331
flat angles C4'-P-C4' energy: -20.286
flat angles P-C4'-P energy: -16.731
tors. eta vs tors. theta energy: -18.365
Dist. restrs. and SS energy: 4.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -576.718379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.718379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.030444 (E_RNA)
where:
Base-Base interactions energy: -405.880
where: short stacking energy: -176.300
Base-Backbone interact. energy: -0.659
local terms energy: -175.491083
where:
bonds (distance) C4'-P energy: -33.092
bonds (distance) P-C4' energy: -35.322
flat angles C4'-P-C4' energy: -33.933
flat angles P-C4'-P energy: -20.114
tors. eta vs tors. theta energy: -53.031
Dist. restrs. and SS energy: 5.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -524.483523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.483523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.496495 (E_RNA)
where:
Base-Base interactions energy: -357.142
where: short stacking energy: -154.369
Base-Backbone interact. energy: -0.577
local terms energy: -172.777473
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -39.166
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -20.768
tors. eta vs tors. theta energy: -53.917
Dist. restrs. and SS energy: 6.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -532.989556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.989556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.931375 (E_RNA)
where:
Base-Base interactions energy: -367.056
where: short stacking energy: -156.301
Base-Backbone interact. energy: -0.053
local terms energy: -171.822256
where:
bonds (distance) C4'-P energy: -30.279
bonds (distance) P-C4' energy: -31.395
flat angles C4'-P-C4' energy: -36.302
flat angles P-C4'-P energy: -26.207
tors. eta vs tors. theta energy: -47.640
Dist. restrs. and SS energy: 5.942 (S_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: 65
Temperature: 1.050000
Total energy: -432.711491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.711491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.723454 (E_RNA)
where:
Base-Base interactions energy: -282.662
where: short stacking energy: -125.270
Base-Backbone interact. energy: -0.597
local terms energy: -155.464139
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -31.237
flat angles C4'-P-C4' energy: -37.938
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -34.977
Dist. restrs. and SS energy: 6.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -405.748491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.748491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.905066 (E_RNA)
where:
Base-Base interactions energy: -259.175
where: short stacking energy: -103.161
Base-Backbone interact. energy: -1.780
local terms energy: -150.950233
where:
bonds (distance) C4'-P energy: -30.132
bonds (distance) P-C4' energy: -34.751
flat angles C4'-P-C4' energy: -37.410
flat angles P-C4'-P energy: -22.383
tors. eta vs tors. theta energy: -26.274
Dist. restrs. and SS energy: 6.157 (S_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: -390.971412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.971412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.281837 (E_RNA)
where:
Base-Base interactions energy: -259.507
where: short stacking energy: -111.878
Base-Backbone interact. energy: -0.491
local terms energy: -139.283729
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -27.305
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -28.241
Dist. restrs. and SS energy: 8.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -400.864780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.864780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.536562 (E_RNA)
where:
Base-Base interactions energy: -264.792
where: short stacking energy: -113.325
Base-Backbone interact. energy: -0.507
local terms energy: -142.237308
where:
bonds (distance) C4'-P energy: -33.259
bonds (distance) P-C4' energy: -30.241
flat angles C4'-P-C4' energy: -28.262
flat angles P-C4'-P energy: -20.712
tors. eta vs tors. theta energy: -29.763
Dist. restrs. and SS energy: 6.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -336.580094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.580094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.478777 (E_RNA)
where:
Base-Base interactions energy: -216.433
where: short stacking energy: -103.911
Base-Backbone interact. energy: -0.192
local terms energy: -127.853492
where:
bonds (distance) C4'-P energy: -29.225
bonds (distance) P-C4' energy: -23.300
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -13.911
tors. eta vs tors. theta energy: -26.466
Dist. restrs. and SS energy: 7.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -301.816136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.816136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.588028 (E_RNA)
where:
Base-Base interactions energy: -207.115
where: short stacking energy: -96.727
Base-Backbone interact. energy: -1.559
local terms energy: -97.913306
where:
bonds (distance) C4'-P energy: -22.955
bonds (distance) P-C4' energy: -27.181
flat angles C4'-P-C4' energy: -21.539
flat angles P-C4'-P energy: -8.742
tors. eta vs tors. theta energy: -17.496
Dist. restrs. and SS energy: 4.772 (S_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: 65
Temperature: 1.350000
Total energy: -225.055463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.055463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.258499 (E_RNA)
where:
Base-Base interactions energy: -127.640
where: short stacking energy: -61.638
Base-Backbone interact. energy: -0.344
local terms energy: -103.274968
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -14.729
tors. eta vs tors. theta energy: -6.734
Dist. restrs. and SS energy: 6.203 (S_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: 66
Temperature: 0.900000
Total energy: -572.449102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.449102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.999620 (E_RNA)
where:
Base-Base interactions energy: -402.082
where: short stacking energy: -172.444
Base-Backbone interact. energy: 0.108
local terms energy: -176.025585
where:
bonds (distance) C4'-P energy: -32.503
bonds (distance) P-C4' energy: -36.795
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -20.107
tors. eta vs tors. theta energy: -53.890
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -536.783412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.783412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.525096 (E_RNA)
where:
Base-Base interactions energy: -369.828
where: short stacking energy: -172.902
Base-Backbone interact. energy: -0.124
local terms energy: -172.573010
where:
bonds (distance) C4'-P energy: -29.937
bonds (distance) P-C4' energy: -26.577
flat angles C4'-P-C4' energy: -36.118
flat angles P-C4'-P energy: -27.102
tors. eta vs tors. theta energy: -52.839
Dist. restrs. and SS energy: 5.742 (S_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: -531.024842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.024842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.369628 (E_RNA)
where:
Base-Base interactions energy: -381.397
where: short stacking energy: -161.296
Base-Backbone interact. energy: 0.436
local terms energy: -156.408084
where:
bonds (distance) C4'-P energy: -25.718
bonds (distance) P-C4' energy: -31.962
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -21.883
tors. eta vs tors. theta energy: -46.623
Dist. restrs. and SS energy: 6.345 (S_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: 66
Temperature: 1.050000
Total energy: -424.491618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.491618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.755653 (E_RNA)
where:
Base-Base interactions energy: -283.035
where: short stacking energy: -130.559
Base-Backbone interact. energy: 0.043
local terms energy: -147.763776
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -36.516
flat angles P-C4'-P energy: -22.973
tors. eta vs tors. theta energy: -31.756
Dist. restrs. and SS energy: 6.264 (S_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: -415.958718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.958718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.796302 (E_RNA)
where:
Base-Base interactions energy: -270.359
where: short stacking energy: -124.076
Base-Backbone interact. energy: -0.659
local terms energy: -149.778030
where:
bonds (distance) C4'-P energy: -31.949
bonds (distance) P-C4' energy: -37.460
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -35.251
Dist. restrs. and SS energy: 4.838 (S_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: -418.565681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.565681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.371362 (E_RNA)
where:
Base-Base interactions energy: -282.946
where: short stacking energy: -125.971
Base-Backbone interact. energy: 0.548
local terms energy: -141.973533
where:
bonds (distance) C4'-P energy: -26.174
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -28.414
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -38.109
Dist. restrs. and SS energy: 5.806 (S_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: -374.653915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.653915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.618859 (E_RNA)
where:
Base-Base interactions energy: -242.243
where: short stacking energy: -104.861
Base-Backbone interact. energy: -0.347
local terms energy: -139.029176
where:
bonds (distance) C4'-P energy: -30.342
bonds (distance) P-C4' energy: -27.315
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -27.156
tors. eta vs tors. theta energy: -20.355
Dist. restrs. and SS energy: 6.965 (S_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: 66
Temperature: 1.250000
Total energy: -296.237833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.237833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.620270 (E_RNA)
where:
Base-Base interactions energy: -170.373
where: short stacking energy: -77.891
Base-Backbone interact. energy: -0.174
local terms energy: -132.073173
where:
bonds (distance) C4'-P energy: -25.076
bonds (distance) P-C4' energy: -32.388
flat angles C4'-P-C4' energy: -29.367
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -20.822
Dist. restrs. and SS energy: 6.382 (S_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: -290.867330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.867330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.894815 (E_RNA)
where:
Base-Base interactions energy: -164.030
where: short stacking energy: -76.970
Base-Backbone interact. energy: -0.361
local terms energy: -131.503241
where:
bonds (distance) C4'-P energy: -18.943
bonds (distance) P-C4' energy: -32.846
flat angles C4'-P-C4' energy: -36.020
flat angles P-C4'-P energy: -26.253
tors. eta vs tors. theta energy: -17.442
Dist. restrs. and SS energy: 5.027 (S_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: 66
Temperature: 1.350000
Total energy: -181.502567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.502567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.148030 (E_RNA)
where:
Base-Base interactions energy: -90.691
where: short stacking energy: -39.143
Base-Backbone interact. energy: 1.796
local terms energy: -106.252807
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -37.318
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -17.473
tors. eta vs tors. theta energy: 4.892
Dist. restrs. and SS energy: 13.645 (S_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: 67
Temperature: 0.900000
Total energy: -561.082205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.082205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.927662 (E_RNA)
where:
Base-Base interactions energy: -405.277
where: short stacking energy: -167.108
Base-Backbone interact. energy: -0.520
local terms energy: -161.130625
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -34.141
flat angles C4'-P-C4' energy: -36.565
flat angles P-C4'-P energy: -14.303
tors. eta vs tors. theta energy: -48.112
Dist. restrs. and SS energy: 5.845 (S_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: -527.880336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.880336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.280088 (E_RNA)
where:
Base-Base interactions energy: -345.826
where: short stacking energy: -147.987
Base-Backbone interact. energy: -0.856
local terms energy: -186.761873
where:
bonds (distance) C4'-P energy: -33.817
bonds (distance) P-C4' energy: -33.558
flat angles C4'-P-C4' energy: -39.431
flat angles P-C4'-P energy: -30.038
tors. eta vs tors. theta energy: -49.918
Dist. restrs. and SS energy: 5.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -514.363976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.363976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.244882 (E_RNA)
where:
Base-Base interactions energy: -354.918
where: short stacking energy: -153.119
Base-Backbone interact. energy: -0.014
local terms energy: -165.312829
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -31.699
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -20.341
tors. eta vs tors. theta energy: -54.042
Dist. restrs. and SS energy: 5.881 (S_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: 67
Temperature: 1.050000
Total energy: -433.681964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.681964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.628564 (E_RNA)
where:
Base-Base interactions energy: -293.601
where: short stacking energy: -131.798
Base-Backbone interact. energy: -0.771
local terms energy: -145.256682
where:
bonds (distance) C4'-P energy: -28.918
bonds (distance) P-C4' energy: -28.300
flat angles C4'-P-C4' energy: -32.728
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -32.339
Dist. restrs. and SS energy: 5.947 (S_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: 67
Temperature: 1.100000
Total energy: -404.448086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.448086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.857301 (E_RNA)
where:
Base-Base interactions energy: -253.553
where: short stacking energy: -111.464
Base-Backbone interact. energy: 0.207
local terms energy: -156.510731
where:
bonds (distance) C4'-P energy: -35.235
bonds (distance) P-C4' energy: -35.496
flat angles C4'-P-C4' energy: -35.466
flat angles P-C4'-P energy: -17.907
tors. eta vs tors. theta energy: -32.406
Dist. restrs. and SS energy: 5.409 (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: 1
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -372.145551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.145551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.353895 (E_RNA)
where:
Base-Base interactions energy: -239.572
where: short stacking energy: -110.097
Base-Backbone interact. energy: 1.378
local terms energy: -138.159726
where:
bonds (distance) C4'-P energy: -30.891
bonds (distance) P-C4' energy: -37.360
flat angles C4'-P-C4' energy: -28.120
flat angles P-C4'-P energy: -15.434
tors. eta vs tors. theta energy: -26.355
Dist. restrs. and SS energy: 4.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -416.951789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.951789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.930329 (E_RNA)
where:
Base-Base interactions energy: -296.515
where: short stacking energy: -116.594
Base-Backbone interact. energy: -1.128
local terms energy: -127.287121
where:
bonds (distance) C4'-P energy: -26.767
bonds (distance) P-C4' energy: -32.732
flat angles C4'-P-C4' energy: -25.488
flat angles P-C4'-P energy: -13.943
tors. eta vs tors. theta energy: -28.358
Dist. restrs. and SS energy: 7.979 (S_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: 67
Temperature: 1.250000
Total energy: -313.494019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.494019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.877815 (E_RNA)
where:
Base-Base interactions energy: -189.924
where: short stacking energy: -109.056
Base-Backbone interact. energy: 0.463
local terms energy: -129.416835
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -39.498
flat angles C4'-P-C4' energy: -25.085
flat angles P-C4'-P energy: -17.118
tors. eta vs tors. theta energy: -18.687
Dist. restrs. and SS energy: 5.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -305.358175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.358175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.933877 (E_RNA)
where:
Base-Base interactions energy: -184.674
where: short stacking energy: -78.648
Base-Backbone interact. energy: -0.797
local terms energy: -124.517508
where:
bonds (distance) C4'-P energy: -26.108
bonds (distance) P-C4' energy: -34.410
flat angles C4'-P-C4' energy: -26.575
flat angles P-C4'-P energy: -18.451
tors. eta vs tors. theta energy: -18.973
Dist. restrs. and SS energy: 4.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -193.995315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.995315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.758366 (E_RNA)
where:
Base-Base interactions energy: -79.771
where: short stacking energy: -39.409
Base-Backbone interact. energy: -1.066
local terms energy: -118.921127
where:
bonds (distance) C4'-P energy: -36.914
bonds (distance) P-C4' energy: -30.390
flat angles C4'-P-C4' energy: -32.645
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -1.486
Dist. restrs. and SS energy: 5.763 (S_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: 68
Temperature: 0.900000
Total energy: -572.442146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.442146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.041336 (E_RNA)
where:
Base-Base interactions energy: -399.370
where: short stacking energy: -159.147
Base-Backbone interact. energy: -0.758
local terms energy: -177.913224
where:
bonds (distance) C4'-P energy: -35.514
bonds (distance) P-C4' energy: -36.763
flat angles C4'-P-C4' energy: -36.748
flat angles P-C4'-P energy: -24.278
tors. eta vs tors. theta energy: -44.611
Dist. restrs. and SS energy: 5.599 (S_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: -535.987112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.987112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.914811 (E_RNA)
where:
Base-Base interactions energy: -367.862
where: short stacking energy: -163.743
Base-Backbone interact. energy: -0.092
local terms energy: -172.960483
where:
bonds (distance) C4'-P energy: -28.868
bonds (distance) P-C4' energy: -35.961
flat angles C4'-P-C4' energy: -34.375
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -49.400
Dist. restrs. and SS energy: 4.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -527.744595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.744595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.370570 (E_RNA)
where:
Base-Base interactions energy: -363.589
where: short stacking energy: -154.738
Base-Backbone interact. energy: -0.205
local terms energy: -169.576876
where:
bonds (distance) C4'-P energy: -32.478
bonds (distance) P-C4' energy: -33.160
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -51.331
Dist. restrs. and SS energy: 5.626 (S_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: 68
Temperature: 1.050000
Total energy: -441.033078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.033078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.202920 (E_RNA)
where:
Base-Base interactions energy: -292.943
where: short stacking energy: -118.725
Base-Backbone interact. energy: -0.338
local terms energy: -153.922172
where:
bonds (distance) C4'-P energy: -36.354
bonds (distance) P-C4' energy: -32.297
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -22.475
tors. eta vs tors. theta energy: -31.886
Dist. restrs. and SS energy: 6.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -401.347352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.347352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.698040 (E_RNA)
where:
Base-Base interactions energy: -257.736
where: short stacking energy: -121.894
Base-Backbone interact. energy: 1.420
local terms energy: -152.613044
where:
bonds (distance) C4'-P energy: -35.535
bonds (distance) P-C4' energy: -36.575
flat angles C4'-P-C4' energy: -27.469
flat angles P-C4'-P energy: -21.937
tors. eta vs tors. theta energy: -31.097
Dist. restrs. and SS energy: 6.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -396.094438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.094438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.363624 (E_RNA)
where:
Base-Base interactions energy: -255.882
where: short stacking energy: -110.161
Base-Backbone interact. energy: 0.333
local terms energy: -146.814698
where:
bonds (distance) C4'-P energy: -26.430
bonds (distance) P-C4' energy: -37.439
flat angles C4'-P-C4' energy: -36.564
flat angles P-C4'-P energy: -15.626
tors. eta vs tors. theta energy: -30.756
Dist. restrs. and SS energy: 6.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -416.359672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.359672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.448476 (E_RNA)
where:
Base-Base interactions energy: -286.400
where: short stacking energy: -116.238
Base-Backbone interact. energy: 1.625
local terms energy: -140.672799
where:
bonds (distance) C4'-P energy: -29.328
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -21.549
tors. eta vs tors. theta energy: -30.474
Dist. restrs. and SS energy: 9.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -305.532010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.532010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.766544 (E_RNA)
where:
Base-Base interactions energy: -184.381
where: short stacking energy: -89.022
Base-Backbone interact. energy: -0.397
local terms energy: -126.988748
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -32.412
flat angles C4'-P-C4' energy: -33.105
flat angles P-C4'-P energy: -17.723
tors. eta vs tors. theta energy: -18.630
Dist. restrs. and SS energy: 6.235 (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: 68
Temperature: 1.300000
Total energy: -322.502951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.502951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.274788 (E_RNA)
where:
Base-Base interactions energy: -207.465
where: short stacking energy: -87.794
Base-Backbone interact. energy: -0.237
local terms energy: -119.572689
where:
bonds (distance) C4'-P energy: -27.946
bonds (distance) P-C4' energy: -27.048
flat angles C4'-P-C4' energy: -30.425
flat angles P-C4'-P energy: -16.740
tors. eta vs tors. theta energy: -17.414
Dist. restrs. and SS energy: 4.772 (S_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: 68
Temperature: 1.350000
Total energy: -198.429769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.429769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.865209 (E_RNA)
where:
Base-Base interactions energy: -98.536
where: short stacking energy: -48.388
Base-Backbone interact. energy: -1.370
local terms energy: -102.958599
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: 8.376
Dist. restrs. and SS energy: 4.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -556.921549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.921549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.134695 (E_RNA)
where:
Base-Base interactions energy: -390.900
where: short stacking energy: -158.191
Base-Backbone interact. energy: -0.230
local terms energy: -173.004812
where:
bonds (distance) C4'-P energy: -36.030
bonds (distance) P-C4' energy: -33.948
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -24.791
tors. eta vs tors. theta energy: -45.600
Dist. restrs. and SS energy: 7.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -542.407602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.407602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.644358 (E_RNA)
where:
Base-Base interactions energy: -374.528
where: short stacking energy: -168.554
Base-Backbone interact. energy: -0.197
local terms energy: -172.919932
where:
bonds (distance) C4'-P energy: -26.695
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -35.633
flat angles P-C4'-P energy: -29.103
tors. eta vs tors. theta energy: -53.257
Dist. restrs. and SS energy: 5.237 (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: 7
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -516.487718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.487718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.489454 (E_RNA)
where:
Base-Base interactions energy: -351.233
where: short stacking energy: -159.945
Base-Backbone interact. energy: -0.007
local terms energy: -171.249035
where:
bonds (distance) C4'-P energy: -35.066
bonds (distance) P-C4' energy: -30.608
flat angles C4'-P-C4' energy: -38.991
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -48.564
Dist. restrs. and SS energy: 6.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -423.104283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.104283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.085070 (E_RNA)
where:
Base-Base interactions energy: -271.288
where: short stacking energy: -130.146
Base-Backbone interact. energy: -0.811
local terms energy: -156.985534
where:
bonds (distance) C4'-P energy: -33.874
bonds (distance) P-C4' energy: -35.372
flat angles C4'-P-C4' energy: -35.135
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -30.079
Dist. restrs. and SS energy: 5.981 (S_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: 69
Temperature: 1.100000
Total energy: -452.228499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.228499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.826003 (E_RNA)
where:
Base-Base interactions energy: -298.041
where: short stacking energy: -138.382
Base-Backbone interact. energy: 1.954
local terms energy: -162.739254
where:
bonds (distance) C4'-P energy: -35.906
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -34.739
flat angles P-C4'-P energy: -24.417
tors. eta vs tors. theta energy: -38.341
Dist. restrs. and SS energy: 6.598 (S_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: 69
Temperature: 1.150000
Total energy: -418.042083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.042083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.443397 (E_RNA)
where:
Base-Base interactions energy: -282.696
where: short stacking energy: -123.724
Base-Backbone interact. energy: -0.339
local terms energy: -143.408655
where:
bonds (distance) C4'-P energy: -24.327
bonds (distance) P-C4' energy: -31.403
flat angles C4'-P-C4' energy: -34.153
flat angles P-C4'-P energy: -21.650
tors. eta vs tors. theta energy: -31.875
Dist. restrs. and SS energy: 8.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -390.409260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.409260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.208423 (E_RNA)
where:
Base-Base interactions energy: -266.656
where: short stacking energy: -120.654
Base-Backbone interact. energy: 0.937
local terms energy: -131.488808
where:
bonds (distance) C4'-P energy: -25.515
bonds (distance) P-C4' energy: -29.279
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -17.741
tors. eta vs tors. theta energy: -30.049
Dist. restrs. and SS energy: 6.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -340.043199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.043199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.741302 (E_RNA)
where:
Base-Base interactions energy: -206.987
where: short stacking energy: -108.160
Base-Backbone interact. energy: -0.314
local terms energy: -139.440180
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -36.852
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -26.623
Dist. restrs. and SS energy: 6.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -311.425061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.425061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.910207 (E_RNA)
where:
Base-Base interactions energy: -172.012
where: short stacking energy: -82.860
Base-Backbone interact. energy: -0.174
local terms energy: -144.724583
where:
bonds (distance) C4'-P energy: -36.432
bonds (distance) P-C4' energy: -34.964
flat angles C4'-P-C4' energy: -31.034
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -20.186
Dist. restrs. and SS energy: 5.485 (S_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: 69
Temperature: 1.350000
Total energy: -232.701348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.701348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.543146 (E_RNA)
where:
Base-Base interactions energy: -143.439
where: short stacking energy: -78.061
Base-Backbone interact. energy: 0.245
local terms energy: -100.349408
where:
bonds (distance) C4'-P energy: -24.186
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -22.900
flat angles P-C4'-P energy: -18.049
tors. eta vs tors. theta energy: -10.577
Dist. restrs. and SS energy: 10.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -542.372616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.372616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.874947 (E_RNA)
where:
Base-Base interactions energy: -364.565
where: short stacking energy: -163.847
Base-Backbone interact. energy: -0.147
local terms energy: -183.163001
where:
bonds (distance) C4'-P energy: -35.193
bonds (distance) P-C4' energy: -40.039
flat angles C4'-P-C4' energy: -33.491
flat angles P-C4'-P energy: -25.819
tors. eta vs tors. theta energy: -48.620
Dist. restrs. and SS energy: 5.502 (S_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: 70
Temperature: 0.950000
Total energy: -556.169698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.169698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.684774 (E_RNA)
where:
Base-Base interactions energy: -396.936
where: short stacking energy: -167.408
Base-Backbone interact. energy: -2.374
local terms energy: -162.375410
where:
bonds (distance) C4'-P energy: -31.711
bonds (distance) P-C4' energy: -24.160
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -23.827
tors. eta vs tors. theta energy: -49.417
Dist. restrs. and SS energy: 5.515 (S_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: 70
Temperature: 1.000000
Total energy: -518.869669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.869669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.595077 (E_RNA)
where:
Base-Base interactions energy: -350.647
where: short stacking energy: -153.307
Base-Backbone interact. energy: -0.117
local terms energy: -173.831774
where:
bonds (distance) C4'-P energy: -33.421
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -35.362
flat angles P-C4'-P energy: -25.030
tors. eta vs tors. theta energy: -51.000
Dist. restrs. and SS energy: 5.725 (S_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: 70
Temperature: 1.050000
Total energy: -428.256827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.256827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.022659 (E_RNA)
where:
Base-Base interactions energy: -282.619
where: short stacking energy: -125.934
Base-Backbone interact. energy: 1.105
local terms energy: -152.509079
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -36.701
flat angles C4'-P-C4' energy: -33.092
flat angles P-C4'-P energy: -27.453
tors. eta vs tors. theta energy: -27.591
Dist. restrs. and SS energy: 5.766 (S_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: 70
Temperature: 1.100000
Total energy: -445.536956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.536956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.864216 (E_RNA)
where:
Base-Base interactions energy: -303.058
where: short stacking energy: -128.114
Base-Backbone interact. energy: -0.781
local terms energy: -146.025469
where:
bonds (distance) C4'-P energy: -31.074
bonds (distance) P-C4' energy: -26.539
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -34.043
Dist. restrs. and SS energy: 4.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -401.843472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.843472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.607273 (E_RNA)
where:
Base-Base interactions energy: -272.501
where: short stacking energy: -102.960
Base-Backbone interact. energy: -0.784
local terms energy: -137.321980
where:
bonds (distance) C4'-P energy: -27.185
bonds (distance) P-C4' energy: -25.392
flat angles C4'-P-C4' energy: -35.434
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -28.296
Dist. restrs. and SS energy: 8.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -373.740821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.740821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.328356 (E_RNA)
where:
Base-Base interactions energy: -250.987
where: short stacking energy: -109.179
Base-Backbone interact. energy: -0.511
local terms energy: -128.830308
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -31.213
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -5.707
tors. eta vs tors. theta energy: -32.760
Dist. restrs. and SS energy: 6.588 (S_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: 70
Temperature: 1.250000
Total energy: -365.004728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.004728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.435210 (E_RNA)
where:
Base-Base interactions energy: -230.655
where: short stacking energy: -100.727
Base-Backbone interact. energy: -0.337
local terms energy: -139.443339
where:
bonds (distance) C4'-P energy: -32.363
bonds (distance) P-C4' energy: -33.632
flat angles C4'-P-C4' energy: -25.673
flat angles P-C4'-P energy: -19.550
tors. eta vs tors. theta energy: -28.225
Dist. restrs. and SS energy: 5.430 (S_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: 70
Temperature: 1.300000
Total energy: -220.595958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.595958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.955855 (E_RNA)
where:
Base-Base interactions energy: -125.864
where: short stacking energy: -75.046
Base-Backbone interact. energy: -0.281
local terms energy: -104.811358
where:
bonds (distance) C4'-P energy: -25.405
bonds (distance) P-C4' energy: -31.142
flat angles C4'-P-C4' energy: -21.477
flat angles P-C4'-P energy: -17.983
tors. eta vs tors. theta energy: -8.804
Dist. restrs. and SS energy: 10.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -262.921366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.921366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.826976 (E_RNA)
where:
Base-Base interactions energy: -160.487
where: short stacking energy: -71.809
Base-Backbone interact. energy: -1.372
local terms energy: -106.968664
where:
bonds (distance) C4'-P energy: -16.957
bonds (distance) P-C4' energy: -32.329
flat angles C4'-P-C4' energy: -21.991
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -16.563
Dist. restrs. and SS energy: 5.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -538.477845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.477845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.687018 (E_RNA)
where:
Base-Base interactions energy: -359.925
where: short stacking energy: -167.841
Base-Backbone interact. energy: -0.121
local terms energy: -183.640176
where:
bonds (distance) C4'-P energy: -31.783
bonds (distance) P-C4' energy: -31.482
flat angles C4'-P-C4' energy: -38.321
flat angles P-C4'-P energy: -30.464
tors. eta vs tors. theta energy: -51.590
Dist. restrs. and SS energy: 5.209 (S_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: 71
Temperature: 0.950000
Total energy: -547.810282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.810282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.183783 (E_RNA)
where:
Base-Base interactions energy: -387.001
where: short stacking energy: -154.089
Base-Backbone interact. energy: -1.075
local terms energy: -167.108451
where:
bonds (distance) C4'-P energy: -33.535
bonds (distance) P-C4' energy: -36.962
flat angles C4'-P-C4' energy: -36.359
flat angles P-C4'-P energy: -17.857
tors. eta vs tors. theta energy: -42.395
Dist. restrs. and SS energy: 7.374 (S_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: -525.265679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.265679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.928228 (E_RNA)
where:
Base-Base interactions energy: -354.717
where: short stacking energy: -155.652
Base-Backbone interact. energy: -0.145
local terms energy: -177.232773
where:
bonds (distance) C4'-P energy: -32.461
bonds (distance) P-C4' energy: -37.979
flat angles C4'-P-C4' energy: -35.303
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -47.106
Dist. restrs. and SS energy: 6.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -441.526627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.526627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.650746 (E_RNA)
where:
Base-Base interactions energy: -301.899
where: short stacking energy: -138.498
Base-Backbone interact. energy: -0.632
local terms energy: -145.119628
where:
bonds (distance) C4'-P energy: -26.909
bonds (distance) P-C4' energy: -22.880
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -40.776
Dist. restrs. and SS energy: 6.124 (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: 10
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -415.017175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.017175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.505910 (E_RNA)
where:
Base-Base interactions energy: -269.225
where: short stacking energy: -129.277
Base-Backbone interact. energy: 0.560
local terms energy: -153.840540
where:
bonds (distance) C4'-P energy: -34.616
bonds (distance) P-C4' energy: -30.629
flat angles C4'-P-C4' energy: -34.289
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -35.410
Dist. restrs. and SS energy: 7.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -416.147438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.147438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.339087 (E_RNA)
where:
Base-Base interactions energy: -278.788
where: short stacking energy: -131.961
Base-Backbone interact. energy: -0.542
local terms energy: -143.008743
where:
bonds (distance) C4'-P energy: -27.210
bonds (distance) P-C4' energy: -24.896
flat angles C4'-P-C4' energy: -29.932
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -40.612
Dist. restrs. and SS energy: 6.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -382.925623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.925623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.206051 (E_RNA)
where:
Base-Base interactions energy: -260.398
where: short stacking energy: -103.826
Base-Backbone interact. energy: 1.161
local terms energy: -131.968902
where:
bonds (distance) C4'-P energy: -28.165
bonds (distance) P-C4' energy: -33.191
flat angles C4'-P-C4' energy: -27.923
flat angles P-C4'-P energy: -12.881
tors. eta vs tors. theta energy: -29.809
Dist. restrs. and SS energy: 8.280 (S_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: 71
Temperature: 1.250000
Total energy: -356.649215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.649215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.040207 (E_RNA)
where:
Base-Base interactions energy: -246.487
where: short stacking energy: -97.913
Base-Backbone interact. energy: -0.366
local terms energy: -117.187014
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -29.179
flat angles C4'-P-C4' energy: -24.237
flat angles P-C4'-P energy: -14.069
tors. eta vs tors. theta energy: -23.711
Dist. restrs. and SS energy: 7.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -232.541870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.541870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.092016 (E_RNA)
where:
Base-Base interactions energy: -127.728
where: short stacking energy: -82.778
Base-Backbone interact. energy: -0.714
local terms energy: -109.649979
where:
bonds (distance) C4'-P energy: -22.704
bonds (distance) P-C4' energy: -33.694
flat angles C4'-P-C4' energy: -24.069
flat angles P-C4'-P energy: -14.536
tors. eta vs tors. theta energy: -14.647
Dist. restrs. and SS energy: 5.550 (S_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: 71
Temperature: 1.350000
Total energy: -267.152148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.152148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.177405 (E_RNA)
where:
Base-Base interactions energy: -159.508
where: short stacking energy: -81.774
Base-Backbone interact. energy: -0.547
local terms energy: -113.122981
where:
bonds (distance) C4'-P energy: -20.452
bonds (distance) P-C4' energy: -18.937
flat angles C4'-P-C4' energy: -28.591
flat angles P-C4'-P energy: -25.757
tors. eta vs tors. theta energy: -19.385
Dist. restrs. and SS energy: 6.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -551.132254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.132254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.079392 (E_RNA)
where:
Base-Base interactions energy: -394.698
where: short stacking energy: -160.786
Base-Backbone interact. energy: -0.396
local terms energy: -160.985507
where:
bonds (distance) C4'-P energy: -27.541
bonds (distance) P-C4' energy: -37.120
flat angles C4'-P-C4' energy: -34.122
flat angles P-C4'-P energy: -17.309
tors. eta vs tors. theta energy: -44.894
Dist. restrs. and SS energy: 4.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -538.929905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.929905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.466909 (E_RNA)
where:
Base-Base interactions energy: -373.744
where: short stacking energy: -152.954
Base-Backbone interact. energy: -0.177
local terms energy: -171.545706
where:
bonds (distance) C4'-P energy: -31.926
bonds (distance) P-C4' energy: -36.114
flat angles C4'-P-C4' energy: -35.304
flat angles P-C4'-P energy: -20.177
tors. eta vs tors. theta energy: -48.025
Dist. restrs. and SS energy: 6.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -517.273214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.273214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.605545 (E_RNA)
where:
Base-Base interactions energy: -354.873
where: short stacking energy: -153.142
Base-Backbone interact. energy: -0.561
local terms energy: -167.170986
where:
bonds (distance) C4'-P energy: -32.890
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -35.077
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -49.167
Dist. restrs. and SS energy: 5.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -469.658865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.658865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.924879 (E_RNA)
where:
Base-Base interactions energy: -312.372
where: short stacking energy: -138.983
Base-Backbone interact. energy: -0.043
local terms energy: -164.546628
where:
bonds (distance) C4'-P energy: -34.699
bonds (distance) P-C4' energy: -35.450
flat angles C4'-P-C4' energy: -33.976
flat angles P-C4'-P energy: -17.727
tors. eta vs tors. theta energy: -42.694
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -403.603241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.603241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.731514 (E_RNA)
where:
Base-Base interactions energy: -267.112
where: short stacking energy: -125.314
Base-Backbone interact. energy: -0.193
local terms energy: -141.426065
where:
bonds (distance) C4'-P energy: -19.766
bonds (distance) P-C4' energy: -35.353
flat angles C4'-P-C4' energy: -23.147
flat angles P-C4'-P energy: -26.259
tors. eta vs tors. theta energy: -36.901
Dist. restrs. and SS energy: 5.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -396.589517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.589517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.942460 (E_RNA)
where:
Base-Base interactions energy: -260.515
where: short stacking energy: -116.248
Base-Backbone interact. energy: -0.369
local terms energy: -142.057574
where:
bonds (distance) C4'-P energy: -31.043
bonds (distance) P-C4' energy: -31.600
flat angles C4'-P-C4' energy: -25.998
flat angles P-C4'-P energy: -17.305
tors. eta vs tors. theta energy: -36.112
Dist. restrs. and SS energy: 6.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -369.574039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.574039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.352511 (E_RNA)
where:
Base-Base interactions energy: -233.008
where: short stacking energy: -95.026
Base-Backbone interact. energy: 0.049
local terms energy: -146.393726
where:
bonds (distance) C4'-P energy: -30.638
bonds (distance) P-C4' energy: -36.495
flat angles C4'-P-C4' energy: -30.713
flat angles P-C4'-P energy: -20.378
tors. eta vs tors. theta energy: -28.170
Dist. restrs. and SS energy: 9.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -351.391600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.391600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.978676 (E_RNA)
where:
Base-Base interactions energy: -219.264
where: short stacking energy: -102.126
Base-Backbone interact. energy: -0.386
local terms energy: -137.785759
where:
bonds (distance) C4'-P energy: -32.752
bonds (distance) P-C4' energy: -22.501
flat angles C4'-P-C4' energy: -34.214
flat angles P-C4'-P energy: -20.414
tors. eta vs tors. theta energy: -27.905
Dist. restrs. and SS energy: 5.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -302.928058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.928058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.099179 (E_RNA)
where:
Base-Base interactions energy: -180.779
where: short stacking energy: -85.268
Base-Backbone interact. energy: -0.999
local terms energy: -128.321463
where:
bonds (distance) C4'-P energy: -27.341
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -32.549
flat angles P-C4'-P energy: -21.565
tors. eta vs tors. theta energy: -20.482
Dist. restrs. and SS energy: 7.171 (S_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: 72
Temperature: 1.350000
Total energy: -236.141015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.141015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.981715 (E_RNA)
where:
Base-Base interactions energy: -135.441
where: short stacking energy: -76.593
Base-Backbone interact. energy: -0.307
local terms energy: -110.234278
where:
bonds (distance) C4'-P energy: -22.293
bonds (distance) P-C4' energy: -27.636
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -18.222
tors. eta vs tors. theta energy: -11.122
Dist. restrs. and SS energy: 9.841 (S_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: 73
Temperature: 0.900000
Total energy: -560.321697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.321697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.466690 (E_RNA)
where:
Base-Base interactions energy: -396.097
where: short stacking energy: -160.803
Base-Backbone interact. energy: -0.636
local terms energy: -168.733509
where:
bonds (distance) C4'-P energy: -35.269
bonds (distance) P-C4' energy: -34.413
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -45.597
Dist. restrs. and SS energy: 5.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -526.442892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.442892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.188996 (E_RNA)
where:
Base-Base interactions energy: -355.508
where: short stacking energy: -158.384
Base-Backbone interact. energy: -0.022
local terms energy: -175.659014
where:
bonds (distance) C4'-P energy: -34.133
bonds (distance) P-C4' energy: -36.131
flat angles C4'-P-C4' energy: -33.314
flat angles P-C4'-P energy: -23.333
tors. eta vs tors. theta energy: -48.749
Dist. restrs. and SS energy: 4.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -517.965543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.965543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.732200 (E_RNA)
where:
Base-Base interactions energy: -368.553
where: short stacking energy: -151.179
Base-Backbone interact. energy: -0.618
local terms energy: -155.561515
where:
bonds (distance) C4'-P energy: -23.998
bonds (distance) P-C4' energy: -30.849
flat angles C4'-P-C4' energy: -32.897
flat angles P-C4'-P energy: -22.521
tors. eta vs tors. theta energy: -45.296
Dist. restrs. and SS energy: 6.767 (S_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: 73
Temperature: 1.050000
Total energy: -465.036778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.036778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.537018 (E_RNA)
where:
Base-Base interactions energy: -308.146
where: short stacking energy: -149.473
Base-Backbone interact. energy: -0.800
local terms energy: -162.591420
where:
bonds (distance) C4'-P energy: -22.441
bonds (distance) P-C4' energy: -40.080
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -43.571
Dist. restrs. and SS energy: 6.500 (S_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: 73
Temperature: 1.100000
Total energy: -390.806389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.806389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.032205 (E_RNA)
where:
Base-Base interactions energy: -244.966
where: short stacking energy: -107.137
Base-Backbone interact. energy: -0.795
local terms energy: -153.127782
where:
bonds (distance) C4'-P energy: -33.128
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -35.876
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -35.415
Dist. restrs. and SS energy: 6.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -387.200556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.200556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.051815 (E_RNA)
where:
Base-Base interactions energy: -243.491
where: short stacking energy: -112.196
Base-Backbone interact. energy: -0.885
local terms energy: -148.675277
where:
bonds (distance) C4'-P energy: -27.824
bonds (distance) P-C4' energy: -33.487
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -24.877
tors. eta vs tors. theta energy: -29.123
Dist. restrs. and SS energy: 5.851 (S_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: 73
Temperature: 1.200000
Total energy: -394.667931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.667931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.163529 (E_RNA)
where:
Base-Base interactions energy: -269.813
where: short stacking energy: -120.319
Base-Backbone interact. energy: -0.601
local terms energy: -131.749671
where:
bonds (distance) C4'-P energy: -26.714
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -34.785
flat angles P-C4'-P energy: -13.768
tors. eta vs tors. theta energy: -29.823
Dist. restrs. and SS energy: 7.496 (S_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: 73
Temperature: 1.250000
Total energy: -357.537527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.537527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.300123 (E_RNA)
where:
Base-Base interactions energy: -227.625
where: short stacking energy: -101.594
Base-Backbone interact. energy: -0.133
local terms energy: -135.542067
where:
bonds (distance) C4'-P energy: -26.720
bonds (distance) P-C4' energy: -36.334
flat angles C4'-P-C4' energy: -27.380
flat angles P-C4'-P energy: -17.922
tors. eta vs tors. theta energy: -27.185
Dist. restrs. and SS energy: 5.763 (S_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: -306.890646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.890646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.374610 (E_RNA)
where:
Base-Base interactions energy: -188.138
where: short stacking energy: -88.049
Base-Backbone interact. energy: -0.048
local terms energy: -124.188488
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -21.307
Dist. restrs. and SS energy: 5.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -225.381578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.381578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.142831 (E_RNA)
where:
Base-Base interactions energy: -133.131
where: short stacking energy: -74.183
Base-Backbone interact. energy: -2.294
local terms energy: -98.718006
where:
bonds (distance) C4'-P energy: -21.358
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -26.059
flat angles P-C4'-P energy: -13.975
tors. eta vs tors. theta energy: -9.510
Dist. restrs. and SS energy: 8.761 (S_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: 74
Temperature: 0.900000
Total energy: -537.315632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.315632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.983342 (E_RNA)
where:
Base-Base interactions energy: -365.187
where: short stacking energy: -161.256
Base-Backbone interact. energy: -0.279
local terms energy: -177.517828
where:
bonds (distance) C4'-P energy: -29.718
bonds (distance) P-C4' energy: -34.778
flat angles C4'-P-C4' energy: -34.475
flat angles P-C4'-P energy: -27.517
tors. eta vs tors. theta energy: -51.030
Dist. restrs. and SS energy: 5.668 (S_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: 74
Temperature: 0.950000
Total energy: -544.179887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.179887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.785270 (E_RNA)
where:
Base-Base interactions energy: -378.282
where: short stacking energy: -172.123
Base-Backbone interact. energy: -0.548
local terms energy: -170.955769
where:
bonds (distance) C4'-P energy: -35.240
bonds (distance) P-C4' energy: -28.678
flat angles C4'-P-C4' energy: -34.427
flat angles P-C4'-P energy: -20.320
tors. eta vs tors. theta energy: -52.291
Dist. restrs. and SS energy: 5.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -524.265179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.265179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.572569 (E_RNA)
where:
Base-Base interactions energy: -363.208
where: short stacking energy: -150.077
Base-Backbone interact. energy: -0.727
local terms energy: -166.637744
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -31.533
flat angles C4'-P-C4' energy: -35.672
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -44.368
Dist. restrs. and SS energy: 6.307 (S_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: 74
Temperature: 1.050000
Total energy: -458.605715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.605715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.388922 (E_RNA)
where:
Base-Base interactions energy: -305.617
where: short stacking energy: -123.751
Base-Backbone interact. energy: -1.369
local terms energy: -158.402738
where:
bonds (distance) C4'-P energy: -27.658
bonds (distance) P-C4' energy: -35.336
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -21.801
tors. eta vs tors. theta energy: -39.893
Dist. restrs. and SS energy: 6.783 (S_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: -405.879878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.879878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.822861 (E_RNA)
where:
Base-Base interactions energy: -254.127
where: short stacking energy: -122.546
Base-Backbone interact. energy: -1.181
local terms energy: -157.514074
where:
bonds (distance) C4'-P energy: -37.483
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -34.680
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -34.577
Dist. restrs. and SS energy: 6.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -382.675224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.675224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.239303 (E_RNA)
where:
Base-Base interactions energy: -243.047
where: short stacking energy: -117.444
Base-Backbone interact. energy: -1.417
local terms energy: -144.775376
where:
bonds (distance) C4'-P energy: -30.369
bonds (distance) P-C4' energy: -35.973
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -14.830
tors. eta vs tors. theta energy: -33.992
Dist. restrs. and SS energy: 6.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -356.126357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.126357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.828724 (E_RNA)
where:
Base-Base interactions energy: -221.838
where: short stacking energy: -95.747
Base-Backbone interact. energy: -1.105
local terms energy: -140.885776
where:
bonds (distance) C4'-P energy: -34.618
bonds (distance) P-C4' energy: -34.270
flat angles C4'-P-C4' energy: -34.302
flat angles P-C4'-P energy: -14.501
tors. eta vs tors. theta energy: -23.195
Dist. restrs. and SS energy: 7.702 (S_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: 74
Temperature: 1.250000
Total energy: -357.575806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.575806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.007692 (E_RNA)
where:
Base-Base interactions energy: -224.452
where: short stacking energy: -88.216
Base-Backbone interact. energy: -0.613
local terms energy: -138.942354
where:
bonds (distance) C4'-P energy: -31.391
bonds (distance) P-C4' energy: -36.072
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -13.901
tors. eta vs tors. theta energy: -23.718
Dist. restrs. and SS energy: 6.432 (S_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: 74
Temperature: 1.300000
Total energy: -322.008744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.008744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.791643 (E_RNA)
where:
Base-Base interactions energy: -195.628
where: short stacking energy: -83.732
Base-Backbone interact. energy: -0.145
local terms energy: -131.018548
where:
bonds (distance) C4'-P energy: -26.994
bonds (distance) P-C4' energy: -36.279
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -11.959
tors. eta vs tors. theta energy: -22.123
Dist. restrs. and SS energy: 4.783 (S_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: 74
Temperature: 1.350000
Total energy: -212.253332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.253332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.231120 (E_RNA)
where:
Base-Base interactions energy: -93.946
where: short stacking energy: -49.207
Base-Backbone interact. energy: -0.474
local terms energy: -122.811320
where:
bonds (distance) C4'-P energy: -31.185
bonds (distance) P-C4' energy: -37.068
flat angles C4'-P-C4' energy: -34.487
flat angles P-C4'-P energy: -16.182
tors. eta vs tors. theta energy: -3.889
Dist. restrs. and SS energy: 4.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -539.611739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.611739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.991809 (E_RNA)
where:
Base-Base interactions energy: -360.209
where: short stacking energy: -158.936
Base-Backbone interact. energy: -0.922
local terms energy: -183.861150
where:
bonds (distance) C4'-P energy: -36.671
bonds (distance) P-C4' energy: -29.852
flat angles C4'-P-C4' energy: -36.534
flat angles P-C4'-P energy: -29.274
tors. eta vs tors. theta energy: -51.530
Dist. restrs. and SS energy: 5.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -525.767839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.767839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.929269 (E_RNA)
where:
Base-Base interactions energy: -360.992
where: short stacking energy: -145.375
Base-Backbone interact. energy: -0.246
local terms energy: -170.691183
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -34.963
flat angles C4'-P-C4' energy: -35.264
flat angles P-C4'-P energy: -28.561
tors. eta vs tors. theta energy: -44.961
Dist. restrs. and SS energy: 6.161 (S_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: 75
Temperature: 1.000000
Total energy: -523.490947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.490947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.092564 (E_RNA)
where:
Base-Base interactions energy: -364.071
where: short stacking energy: -155.908
Base-Backbone interact. energy: -0.561
local terms energy: -164.460950
where:
bonds (distance) C4'-P energy: -26.871
bonds (distance) P-C4' energy: -34.518
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -22.562
tors. eta vs tors. theta energy: -48.170
Dist. restrs. and SS energy: 5.602 (S_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: 75
Temperature: 1.050000
Total energy: -417.780504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.780504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.394995 (E_RNA)
where:
Base-Base interactions energy: -274.808
where: short stacking energy: -141.638
Base-Backbone interact. energy: -0.348
local terms energy: -148.238499
where:
bonds (distance) C4'-P energy: -29.403
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -21.129
tors. eta vs tors. theta energy: -34.258
Dist. restrs. and SS energy: 5.614 (S_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: 75
Temperature: 1.100000
Total energy: -458.856620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.856620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.854254 (E_RNA)
where:
Base-Base interactions energy: -327.007
where: short stacking energy: -118.664
Base-Backbone interact. energy: 0.207
local terms energy: -138.053823
where:
bonds (distance) C4'-P energy: -26.173
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -26.379
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -31.733
Dist. restrs. and SS energy: 5.998 (S_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: 75
Temperature: 1.150000
Total energy: -412.093824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.093824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.320669 (E_RNA)
where:
Base-Base interactions energy: -284.297
where: short stacking energy: -104.749
Base-Backbone interact. energy: -1.026
local terms energy: -135.997738
where:
bonds (distance) C4'-P energy: -25.939
bonds (distance) P-C4' energy: -26.825
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -24.031
tors. eta vs tors. theta energy: -30.133
Dist. restrs. and SS energy: 9.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -372.548059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.548059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.367970 (E_RNA)
where:
Base-Base interactions energy: -238.616
where: short stacking energy: -109.240
Base-Backbone interact. energy: -0.942
local terms energy: -138.809435
where:
bonds (distance) C4'-P energy: -31.420
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -19.029
tors. eta vs tors. theta energy: -26.717
Dist. restrs. and SS energy: 5.820 (S_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: 75
Temperature: 1.250000
Total energy: -381.382501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.382501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.977214 (E_RNA)
where:
Base-Base interactions energy: -252.567
where: short stacking energy: -111.349
Base-Backbone interact. energy: 1.572
local terms energy: -136.981888
where:
bonds (distance) C4'-P energy: -21.921
bonds (distance) P-C4' energy: -34.373
flat angles C4'-P-C4' energy: -27.649
flat angles P-C4'-P energy: -18.102
tors. eta vs tors. theta energy: -34.938
Dist. restrs. and SS energy: 6.595 (S_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: 75
Temperature: 1.300000
Total energy: -303.885269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.885269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.993560 (E_RNA)
where:
Base-Base interactions energy: -184.802
where: short stacking energy: -90.362
Base-Backbone interact. energy: -0.692
local terms energy: -124.499849
where:
bonds (distance) C4'-P energy: -35.806
bonds (distance) P-C4' energy: -38.238
flat angles C4'-P-C4' energy: -27.269
flat angles P-C4'-P energy: -9.982
tors. eta vs tors. theta energy: -13.204
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -216.867653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.867653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.386930 (E_RNA)
where:
Base-Base interactions energy: -116.120
where: short stacking energy: -60.127
Base-Backbone interact. energy: -1.516
local terms energy: -103.751011
where:
bonds (distance) C4'-P energy: -27.081
bonds (distance) P-C4' energy: -32.346
flat angles C4'-P-C4' energy: -27.134
flat angles P-C4'-P energy: -10.012
tors. eta vs tors. theta energy: -7.178
Dist. restrs. and SS energy: 4.519 (S_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: 76
Temperature: 0.900000
Total energy: -524.396769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.396769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.644380 (E_RNA)
where:
Base-Base interactions energy: -344.178
where: short stacking energy: -150.298
Base-Backbone interact. energy: -0.254
local terms energy: -185.212263
where:
bonds (distance) C4'-P energy: -32.122
bonds (distance) P-C4' energy: -37.108
flat angles C4'-P-C4' energy: -41.542
flat angles P-C4'-P energy: -27.877
tors. eta vs tors. theta energy: -46.564
Dist. restrs. and SS energy: 5.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -509.940393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.940393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.315342 (E_RNA)
where:
Base-Base interactions energy: -358.582
where: short stacking energy: -145.256
Base-Backbone interact. energy: -0.163
local terms energy: -156.569799
where:
bonds (distance) C4'-P energy: -25.952
bonds (distance) P-C4' energy: -32.889
flat angles C4'-P-C4' energy: -33.594
flat angles P-C4'-P energy: -22.962
tors. eta vs tors. theta energy: -41.173
Dist. restrs. and SS energy: 5.375 (S_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: 76
Temperature: 1.000000
Total energy: -520.042131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.042131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.033014 (E_RNA)
where:
Base-Base interactions energy: -358.303
where: short stacking energy: -158.992
Base-Backbone interact. energy: -0.557
local terms energy: -166.173138
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -32.089
flat angles C4'-P-C4' energy: -33.419
flat angles P-C4'-P energy: -30.089
tors. eta vs tors. theta energy: -44.362
Dist. restrs. and SS energy: 4.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -425.728348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.728348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.281778 (E_RNA)
where:
Base-Base interactions energy: -276.146
where: short stacking energy: -133.337
Base-Backbone interact. energy: -0.355
local terms energy: -157.122639
where:
bonds (distance) C4'-P energy: -33.563
bonds (distance) P-C4' energy: -35.939
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -33.991
Dist. restrs. and SS energy: 5.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -453.580330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.580330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.935352 (E_RNA)
where:
Base-Base interactions energy: -303.666
where: short stacking energy: -124.171
Base-Backbone interact. energy: -0.174
local terms energy: -155.095182
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -37.978
flat angles C4'-P-C4' energy: -35.108
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -33.784
Dist. restrs. and SS energy: 5.355 (S_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: 76
Temperature: 1.150000
Total energy: -413.411816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.411816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.235798 (E_RNA)
where:
Base-Base interactions energy: -263.601
where: short stacking energy: -110.807
Base-Backbone interact. energy: -0.892
local terms energy: -156.742318
where:
bonds (distance) C4'-P energy: -31.974
bonds (distance) P-C4' energy: -36.531
flat angles C4'-P-C4' energy: -34.388
flat angles P-C4'-P energy: -17.781
tors. eta vs tors. theta energy: -36.068
Dist. restrs. and SS energy: 7.824 (S_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: 76
Temperature: 1.200000
Total energy: -402.548082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.548082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.889783 (E_RNA)
where:
Base-Base interactions energy: -270.135
where: short stacking energy: -126.860
Base-Backbone interact. energy: -0.853
local terms energy: -137.901844
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -27.319
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -21.535
tors. eta vs tors. theta energy: -32.762
Dist. restrs. and SS energy: 6.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -358.665862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.665862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.761610 (E_RNA)
where:
Base-Base interactions energy: -236.897
where: short stacking energy: -104.525
Base-Backbone interact. energy: 0.845
local terms energy: -128.709046
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -33.509
flat angles C4'-P-C4' energy: -31.748
flat angles P-C4'-P energy: -20.095
tors. eta vs tors. theta energy: -17.805
Dist. restrs. and SS energy: 6.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -285.332905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.332905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.033019 (E_RNA)
where:
Base-Base interactions energy: -184.542
where: short stacking energy: -85.620
Base-Backbone interact. energy: -0.417
local terms energy: -106.073500
where:
bonds (distance) C4'-P energy: -28.479
bonds (distance) P-C4' energy: -24.803
flat angles C4'-P-C4' energy: -20.910
flat angles P-C4'-P energy: -13.493
tors. eta vs tors. theta energy: -18.388
Dist. restrs. and SS energy: 5.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -203.232806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.232806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.631452 (E_RNA)
where:
Base-Base interactions energy: -117.150
where: short stacking energy: -63.043
Base-Backbone interact. energy: 0.437
local terms energy: -90.918135
where:
bonds (distance) C4'-P energy: -24.116
bonds (distance) P-C4' energy: -26.526
flat angles C4'-P-C4' energy: -18.608
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -1.968
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -553.661333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.661333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.846310 (E_RNA)
where:
Base-Base interactions energy: -388.560
where: short stacking energy: -159.606
Base-Backbone interact. energy: -0.357
local terms energy: -170.929282
where:
bonds (distance) C4'-P energy: -30.676
bonds (distance) P-C4' energy: -32.026
flat angles C4'-P-C4' energy: -37.161
flat angles P-C4'-P energy: -23.682
tors. eta vs tors. theta energy: -47.384
Dist. restrs. and SS energy: 6.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -533.115912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.115912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.622459 (E_RNA)
where:
Base-Base interactions energy: -358.460
where: short stacking energy: -156.022
Base-Backbone interact. energy: -1.081
local terms energy: -179.081390
where:
bonds (distance) C4'-P energy: -36.615
bonds (distance) P-C4' energy: -37.625
flat angles C4'-P-C4' energy: -34.174
flat angles P-C4'-P energy: -27.418
tors. eta vs tors. theta energy: -43.250
Dist. restrs. and SS energy: 5.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -510.829397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.829397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.173978 (E_RNA)
where:
Base-Base interactions energy: -347.926
where: short stacking energy: -149.599
Base-Backbone interact. energy: 0.941
local terms energy: -170.188710
where:
bonds (distance) C4'-P energy: -36.139
bonds (distance) P-C4' energy: -32.893
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -27.270
tors. eta vs tors. theta energy: -43.384
Dist. restrs. and SS energy: 6.345 (S_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: 77
Temperature: 1.050000
Total energy: -454.892774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.892774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.752420 (E_RNA)
where:
Base-Base interactions energy: -311.502
where: short stacking energy: -138.078
Base-Backbone interact. energy: 0.703
local terms energy: -150.953570
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -31.556
flat angles C4'-P-C4' energy: -38.441
flat angles P-C4'-P energy: -16.606
tors. eta vs tors. theta energy: -38.307
Dist. restrs. and SS energy: 6.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -404.197804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.197804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.278231 (E_RNA)
where:
Base-Base interactions energy: -264.158
where: short stacking energy: -120.596
Base-Backbone interact. energy: 0.321
local terms energy: -146.893575
where:
bonds (distance) C4'-P energy: -35.155
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -25.821
Dist. restrs. and SS energy: 6.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -389.868827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.868827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.514420 (E_RNA)
where:
Base-Base interactions energy: -241.731
where: short stacking energy: -112.602
Base-Backbone interact. energy: 0.533
local terms energy: -154.316613
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -31.439
flat angles C4'-P-C4' energy: -33.896
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -36.360
Dist. restrs. and SS energy: 5.646 (S_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: 77
Temperature: 1.200000
Total energy: -420.372005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.372005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.802410 (E_RNA)
where:
Base-Base interactions energy: -290.646
where: short stacking energy: -117.730
Base-Backbone interact. energy: 0.837
local terms energy: -137.993571
where:
bonds (distance) C4'-P energy: -30.553
bonds (distance) P-C4' energy: -34.561
flat angles C4'-P-C4' energy: -27.402
flat angles P-C4'-P energy: -16.745
tors. eta vs tors. theta energy: -28.733
Dist. restrs. and SS energy: 7.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -296.999945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.999945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.336594 (E_RNA)
where:
Base-Base interactions energy: -170.523
where: short stacking energy: -85.300
Base-Backbone interact. energy: -0.400
local terms energy: -132.413542
where:
bonds (distance) C4'-P energy: -29.812
bonds (distance) P-C4' energy: -33.385
flat angles C4'-P-C4' energy: -27.414
flat angles P-C4'-P energy: -22.260
tors. eta vs tors. theta energy: -19.543
Dist. restrs. and SS energy: 6.337 (S_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: 77
Temperature: 1.300000
Total energy: -329.155128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.155128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.487329 (E_RNA)
where:
Base-Base interactions energy: -206.363
where: short stacking energy: -96.576
Base-Backbone interact. energy: -1.240
local terms energy: -128.883955
where:
bonds (distance) C4'-P energy: -33.560
bonds (distance) P-C4' energy: -24.341
flat angles C4'-P-C4' energy: -28.624
flat angles P-C4'-P energy: -16.907
tors. eta vs tors. theta energy: -25.452
Dist. restrs. and SS energy: 7.332 (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: 5
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -188.277682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.277682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.954116 (E_RNA)
where:
Base-Base interactions energy: -89.239
where: short stacking energy: -51.176
Base-Backbone interact. energy: -1.998
local terms energy: -102.717928
where:
bonds (distance) C4'-P energy: -30.997
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -14.279
tors. eta vs tors. theta energy: 4.268
Dist. restrs. and SS energy: 5.676 (S_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: 78
Temperature: 0.900000
Total energy: -571.154706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.154706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.580288 (E_RNA)
where:
Base-Base interactions energy: -398.838
where: short stacking energy: -165.082
Base-Backbone interact. energy: -1.577
local terms energy: -176.165305
where:
bonds (distance) C4'-P energy: -32.776
bonds (distance) P-C4' energy: -33.245
flat angles C4'-P-C4' energy: -35.039
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -52.594
Dist. restrs. and SS energy: 5.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -527.687040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.687040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.565859 (E_RNA)
where:
Base-Base interactions energy: -361.850
where: short stacking energy: -151.087
Base-Backbone interact. energy: -1.242
local terms energy: -170.474159
where:
bonds (distance) C4'-P energy: -33.483
bonds (distance) P-C4' energy: -33.144
flat angles C4'-P-C4' energy: -33.431
flat angles P-C4'-P energy: -21.043
tors. eta vs tors. theta energy: -49.373
Dist. restrs. and SS energy: 5.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -518.572050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.572050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.919162 (E_RNA)
where:
Base-Base interactions energy: -355.599
where: short stacking energy: -141.393
Base-Backbone interact. energy: -0.305
local terms energy: -168.015718
where:
bonds (distance) C4'-P energy: -30.322
bonds (distance) P-C4' energy: -28.035
flat angles C4'-P-C4' energy: -38.378
flat angles P-C4'-P energy: -28.210
tors. eta vs tors. theta energy: -43.070
Dist. restrs. and SS energy: 5.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -437.546963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.546963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.625614 (E_RNA)
where:
Base-Base interactions energy: -287.293
where: short stacking energy: -127.014
Base-Backbone interact. energy: -0.600
local terms energy: -154.731941
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -35.732
flat angles C4'-P-C4' energy: -35.831
flat angles P-C4'-P energy: -18.755
tors. eta vs tors. theta energy: -37.068
Dist. restrs. and SS energy: 5.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -445.738940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.738940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.107084 (E_RNA)
where:
Base-Base interactions energy: -286.045
where: short stacking energy: -132.206
Base-Backbone interact. energy: -1.336
local terms energy: -162.726467
where:
bonds (distance) C4'-P energy: -31.348
bonds (distance) P-C4' energy: -30.760
flat angles C4'-P-C4' energy: -34.340
flat angles P-C4'-P energy: -24.846
tors. eta vs tors. theta energy: -41.432
Dist. restrs. and SS energy: 4.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -386.106115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.106115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.203921 (E_RNA)
where:
Base-Base interactions energy: -245.785
where: short stacking energy: -116.861
Base-Backbone interact. energy: 1.575
local terms energy: -149.236973
where:
bonds (distance) C4'-P energy: -34.241
bonds (distance) P-C4' energy: -35.684
flat angles C4'-P-C4' energy: -31.127
flat angles P-C4'-P energy: -17.773
tors. eta vs tors. theta energy: -30.411
Dist. restrs. and SS energy: 5.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -401.795074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.795074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.819360 (E_RNA)
where:
Base-Base interactions energy: -258.959
where: short stacking energy: -112.311
Base-Backbone interact. energy: -1.177
local terms energy: -148.683650
where:
bonds (distance) C4'-P energy: -27.941
bonds (distance) P-C4' energy: -35.194
flat angles C4'-P-C4' energy: -31.390
flat angles P-C4'-P energy: -17.105
tors. eta vs tors. theta energy: -37.054
Dist. restrs. and SS energy: 7.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -290.890367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.890367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.699783 (E_RNA)
where:
Base-Base interactions energy: -190.573
where: short stacking energy: -95.296
Base-Backbone interact. energy: -0.677
local terms energy: -106.449595
where:
bonds (distance) C4'-P energy: -24.445
bonds (distance) P-C4' energy: -22.578
flat angles C4'-P-C4' energy: -24.986
flat angles P-C4'-P energy: -14.665
tors. eta vs tors. theta energy: -19.775
Dist. restrs. and SS energy: 6.809 (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: 1
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -343.830834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.830834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.130368 (E_RNA)
where:
Base-Base interactions energy: -236.564
where: short stacking energy: -99.042
Base-Backbone interact. energy: -2.047
local terms energy: -111.519548
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -23.467
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -11.981
Dist. restrs. and SS energy: 6.300 (S_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: 78
Temperature: 1.350000
Total energy: -169.282405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.282405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.010111 (E_RNA)
where:
Base-Base interactions energy: -81.093
where: short stacking energy: -45.458
Base-Backbone interact. energy: -1.244
local terms energy: -92.673267
where:
bonds (distance) C4'-P energy: -20.975
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -25.191
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -0.399
Dist. restrs. and SS energy: 5.728 (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: 7
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -581.932898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.932898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.277538 (E_RNA)
where:
Base-Base interactions energy: -401.457
where: short stacking energy: -169.280
Base-Backbone interact. energy: -0.720
local terms energy: -185.100114
where:
bonds (distance) C4'-P energy: -31.067
bonds (distance) P-C4' energy: -34.898
flat angles C4'-P-C4' energy: -40.096
flat angles P-C4'-P energy: -25.572
tors. eta vs tors. theta energy: -53.468
Dist. restrs. and SS energy: 5.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -530.827447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.827447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.401439 (E_RNA)
where:
Base-Base interactions energy: -360.122
where: short stacking energy: -144.452
Base-Backbone interact. energy: -1.067
local terms energy: -174.212652
where:
bonds (distance) C4'-P energy: -30.906
bonds (distance) P-C4' energy: -33.417
flat angles C4'-P-C4' energy: -33.743
flat angles P-C4'-P energy: -28.615
tors. eta vs tors. theta energy: -47.532
Dist. restrs. and SS energy: 4.574 (S_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: 79
Temperature: 1.000000
Total energy: -528.882242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.882242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.522984 (E_RNA)
where:
Base-Base interactions energy: -376.360
where: short stacking energy: -159.777
Base-Backbone interact. energy: -0.240
local terms energy: -156.923348
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: -46.135
Dist. restrs. and SS energy: 4.641 (S_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: 79
Temperature: 1.050000
Total energy: -454.137086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.137086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.019933 (E_RNA)
where:
Base-Base interactions energy: -292.640
where: short stacking energy: -135.216
Base-Backbone interact. energy: -0.574
local terms energy: -166.805653
where:
bonds (distance) C4'-P energy: -35.917
bonds (distance) P-C4' energy: -32.085
flat angles C4'-P-C4' energy: -34.955
flat angles P-C4'-P energy: -26.953
tors. eta vs tors. theta energy: -36.896
Dist. restrs. and SS energy: 5.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -441.151619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.151619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.018996 (E_RNA)
where:
Base-Base interactions energy: -303.269
where: short stacking energy: -125.586
Base-Backbone interact. energy: -1.430
local terms energy: -143.320020
where:
bonds (distance) C4'-P energy: -24.485
bonds (distance) P-C4' energy: -36.060
flat angles C4'-P-C4' energy: -25.451
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -36.502
Dist. restrs. and SS energy: 6.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -411.071054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.071054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.514364 (E_RNA)
where:
Base-Base interactions energy: -272.477
where: short stacking energy: -128.990
Base-Backbone interact. energy: -0.886
local terms energy: -145.375685
where:
bonds (distance) C4'-P energy: -33.282
bonds (distance) P-C4' energy: -19.815
flat angles C4'-P-C4' energy: -35.288
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -34.118
Dist. restrs. and SS energy: 6.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -403.490466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.490466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.002152 (E_RNA)
where:
Base-Base interactions energy: -272.441
where: short stacking energy: -120.995
Base-Backbone interact. energy: 0.257
local terms energy: -138.817347
where:
bonds (distance) C4'-P energy: -24.518
bonds (distance) P-C4' energy: -34.274
flat angles C4'-P-C4' energy: -24.126
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -32.463
Dist. restrs. and SS energy: 7.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -365.745810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.745810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.138800 (E_RNA)
where:
Base-Base interactions energy: -245.054
where: short stacking energy: -107.926
Base-Backbone interact. energy: -1.147
local terms energy: -124.937428
where:
bonds (distance) C4'-P energy: -29.462
bonds (distance) P-C4' energy: -20.477
flat angles C4'-P-C4' energy: -27.384
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -29.251
Dist. restrs. and SS energy: 5.393 (S_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: 79
Temperature: 1.300000
Total energy: -294.809333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.809333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.720347 (E_RNA)
where:
Base-Base interactions energy: -169.881
where: short stacking energy: -72.324
Base-Backbone interact. energy: -1.754
local terms energy: -129.084413
where:
bonds (distance) C4'-P energy: -25.082
bonds (distance) P-C4' energy: -32.871
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -15.431
Dist. restrs. and SS energy: 5.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -189.415236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.415236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.620905 (E_RNA)
where:
Base-Base interactions energy: -106.399
where: short stacking energy: -55.221
Base-Backbone interact. energy: 6.329
local terms energy: -95.551291
where:
bonds (distance) C4'-P energy: -18.601
bonds (distance) P-C4' energy: -32.937
flat angles C4'-P-C4' energy: -23.817
flat angles P-C4'-P energy: -11.271
tors. eta vs tors. theta energy: -8.925
Dist. restrs. and SS energy: 6.206 (S_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: 80
Temperature: 0.900000
Total energy: -570.879455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.879455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.339309 (E_RNA)
where:
Base-Base interactions energy: -391.873
where: short stacking energy: -171.746
Base-Backbone interact. energy: 0.052
local terms energy: -185.517728
where:
bonds (distance) C4'-P energy: -35.102
bonds (distance) P-C4' energy: -35.172
flat angles C4'-P-C4' energy: -36.774
flat angles P-C4'-P energy: -27.447
tors. eta vs tors. theta energy: -51.022
Dist. restrs. and SS energy: 6.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -527.646166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.646166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.701987 (E_RNA)
where:
Base-Base interactions energy: -359.444
where: short stacking energy: -155.524
Base-Backbone interact. energy: -0.824
local terms energy: -172.433850
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -34.443
flat angles C4'-P-C4' energy: -32.906
flat angles P-C4'-P energy: -26.250
tors. eta vs tors. theta energy: -49.468
Dist. restrs. and SS energy: 5.056 (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: 3
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -538.425907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.425907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.907739 (E_RNA)
where:
Base-Base interactions energy: -380.550
where: short stacking energy: -172.234
Base-Backbone interact. energy: 0.383
local terms energy: -163.740151
where:
bonds (distance) C4'-P energy: -24.592
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -37.648
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -50.865
Dist. restrs. and SS energy: 5.482 (S_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: 80
Temperature: 1.050000
Total energy: -441.140590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.140590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.372573 (E_RNA)
where:
Base-Base interactions energy: -284.911
where: short stacking energy: -146.769
Base-Backbone interact. energy: -0.497
local terms energy: -160.964501
where:
bonds (distance) C4'-P energy: -32.196
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -44.202
Dist. restrs. and SS energy: 5.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -456.698298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.698298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.341361 (E_RNA)
where:
Base-Base interactions energy: -297.517
where: short stacking energy: -124.319
Base-Backbone interact. energy: -1.096
local terms energy: -166.728056
where:
bonds (distance) C4'-P energy: -35.206
bonds (distance) P-C4' energy: -37.549
flat angles C4'-P-C4' energy: -33.925
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -36.560
Dist. restrs. and SS energy: 8.643 (S_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: 80
Temperature: 1.150000
Total energy: -368.251967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.251967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.543779 (E_RNA)
where:
Base-Base interactions energy: -237.142
where: short stacking energy: -110.616
Base-Backbone interact. energy: 0.126
local terms energy: -137.527378
where:
bonds (distance) C4'-P energy: -31.883
bonds (distance) P-C4' energy: -28.094
flat angles C4'-P-C4' energy: -35.092
flat angles P-C4'-P energy: -16.587
tors. eta vs tors. theta energy: -25.872
Dist. restrs. and SS energy: 6.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -415.792750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.792750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.952179 (E_RNA)
where:
Base-Base interactions energy: -277.758
where: short stacking energy: -129.546
Base-Backbone interact. energy: -1.686
local terms energy: -146.508578
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -28.175
flat angles C4'-P-C4' energy: -30.621
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -36.009
Dist. restrs. and SS energy: 10.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -343.389093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.389093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.934792 (E_RNA)
where:
Base-Base interactions energy: -215.789
where: short stacking energy: -91.779
Base-Backbone interact. energy: -0.435
local terms energy: -133.710395
where:
bonds (distance) C4'-P energy: -34.413
bonds (distance) P-C4' energy: -27.838
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -15.710
tors. eta vs tors. theta energy: -24.104
Dist. restrs. and SS energy: 6.546 (S_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: 80
Temperature: 1.300000
Total energy: -325.272210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.272210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.847807 (E_RNA)
where:
Base-Base interactions energy: -215.814
where: short stacking energy: -88.249
Base-Backbone interact. energy: 2.215
local terms energy: -117.248398
where:
bonds (distance) C4'-P energy: -20.270
bonds (distance) P-C4' energy: -34.458
flat angles C4'-P-C4' energy: -29.790
flat angles P-C4'-P energy: -12.487
tors. eta vs tors. theta energy: -20.244
Dist. restrs. and SS energy: 5.576 (S_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: 80
Temperature: 1.350000
Total energy: -241.950265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.950265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.001992 (E_RNA)
where:
Base-Base interactions energy: -130.938
where: short stacking energy: -73.056
Base-Backbone interact. energy: -1.006
local terms energy: -115.057914
where:
bonds (distance) C4'-P energy: -31.336
bonds (distance) P-C4' energy: -27.951
flat angles C4'-P-C4' energy: -25.796
flat angles P-C4'-P energy: -13.541
tors. eta vs tors. theta energy: -16.434
Dist. restrs. and SS energy: 5.052 (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: 7
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -566.651768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.651768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.093864 (E_RNA)
where:
Base-Base interactions energy: -384.357
where: short stacking energy: -167.829
Base-Backbone interact. energy: -0.670
local terms energy: -188.489890
where:
bonds (distance) C4'-P energy: -31.490
bonds (distance) P-C4' energy: -37.188
flat angles C4'-P-C4' energy: -39.801
flat angles P-C4'-P energy: -29.540
tors. eta vs tors. theta energy: -50.471
Dist. restrs. and SS energy: 6.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -529.700979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.700979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.005938 (E_RNA)
where:
Base-Base interactions energy: -376.931
where: short stacking energy: -150.641
Base-Backbone interact. energy: -0.887
local terms energy: -157.188413
where:
bonds (distance) C4'-P energy: -27.332
bonds (distance) P-C4' energy: -34.688
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -45.128
Dist. restrs. and SS energy: 5.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -527.314440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.314440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.122303 (E_RNA)
where:
Base-Base interactions energy: -368.784
where: short stacking energy: -142.238
Base-Backbone interact. energy: -0.552
local terms energy: -163.786274
where:
bonds (distance) C4'-P energy: -30.657
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -33.672
flat angles P-C4'-P energy: -24.734
tors. eta vs tors. theta energy: -45.466
Dist. restrs. and SS energy: 5.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -449.585659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.585659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.925501 (E_RNA)
where:
Base-Base interactions energy: -294.251
where: short stacking energy: -122.130
Base-Backbone interact. energy: 2.472
local terms energy: -165.147066
where:
bonds (distance) C4'-P energy: -36.393
bonds (distance) P-C4' energy: -35.595
flat angles C4'-P-C4' energy: -38.281
flat angles P-C4'-P energy: -17.963
tors. eta vs tors. theta energy: -36.915
Dist. restrs. and SS energy: 7.340 (S_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: 81
Temperature: 1.100000
Total energy: -416.648244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.648244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.285110 (E_RNA)
where:
Base-Base interactions energy: -273.225
where: short stacking energy: -136.869
Base-Backbone interact. energy: -0.016
local terms energy: -148.043435
where:
bonds (distance) C4'-P energy: -30.902
bonds (distance) P-C4' energy: -26.038
flat angles C4'-P-C4' energy: -33.275
flat angles P-C4'-P energy: -25.310
tors. eta vs tors. theta energy: -32.519
Dist. restrs. and SS energy: 4.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -395.884082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.884082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.852334 (E_RNA)
where:
Base-Base interactions energy: -270.686
where: short stacking energy: -126.714
Base-Backbone interact. energy: -1.508
local terms energy: -133.657420
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -33.682
flat angles P-C4'-P energy: -15.572
tors. eta vs tors. theta energy: -31.814
Dist. restrs. and SS energy: 9.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -361.049143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.049143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.669124 (E_RNA)
where:
Base-Base interactions energy: -231.818
where: short stacking energy: -112.081
Base-Backbone interact. energy: -0.302
local terms energy: -134.549726
where:
bonds (distance) C4'-P energy: -22.318
bonds (distance) P-C4' energy: -23.993
flat angles C4'-P-C4' energy: -28.274
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -37.358
Dist. restrs. and SS energy: 5.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -328.671502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.671502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.103305 (E_RNA)
where:
Base-Base interactions energy: -205.537
where: short stacking energy: -99.673
Base-Backbone interact. energy: -0.489
local terms energy: -130.077290
where:
bonds (distance) C4'-P energy: -30.298
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -28.236
flat angles P-C4'-P energy: -20.759
tors. eta vs tors. theta energy: -22.281
Dist. restrs. and SS energy: 7.432 (S_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: 81
Temperature: 1.300000
Total energy: -325.997297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.997297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.641640 (E_RNA)
where:
Base-Base interactions energy: -214.053
where: short stacking energy: -82.148
Base-Backbone interact. energy: -0.818
local terms energy: -117.770188
where:
bonds (distance) C4'-P energy: -27.168
bonds (distance) P-C4' energy: -29.278
flat angles C4'-P-C4' energy: -24.030
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -16.136
Dist. restrs. and SS energy: 6.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -209.562925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.562925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.827390 (E_RNA)
where:
Base-Base interactions energy: -96.231
where: short stacking energy: -57.120
Base-Backbone interact. energy: 3.305
local terms energy: -122.901312
where:
bonds (distance) C4'-P energy: -30.862
bonds (distance) P-C4' energy: -35.420
flat angles C4'-P-C4' energy: -29.826
flat angles P-C4'-P energy: -16.419
tors. eta vs tors. theta energy: -10.374
Dist. restrs. and SS energy: 6.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -568.569237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.569237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.276296 (E_RNA)
where:
Base-Base interactions energy: -383.806
where: short stacking energy: -166.566
Base-Backbone interact. energy: -1.091
local terms energy: -189.379990
where:
bonds (distance) C4'-P energy: -35.240
bonds (distance) P-C4' energy: -35.387
flat angles C4'-P-C4' energy: -35.263
flat angles P-C4'-P energy: -30.752
tors. eta vs tors. theta energy: -52.737
Dist. restrs. and SS energy: 5.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -543.482363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.482363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.222469 (E_RNA)
where:
Base-Base interactions energy: -383.319
where: short stacking energy: -158.288
Base-Backbone interact. energy: -0.689
local terms energy: -165.214230
where:
bonds (distance) C4'-P energy: -31.747
bonds (distance) P-C4' energy: -39.715
flat angles C4'-P-C4' energy: -31.129
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -40.773
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -535.223845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.223845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.994338 (E_RNA)
where:
Base-Base interactions energy: -379.637
where: short stacking energy: -147.062
Base-Backbone interact. energy: -0.545
local terms energy: -160.812692
where:
bonds (distance) C4'-P energy: -33.854
bonds (distance) P-C4' energy: -32.409
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -22.953
tors. eta vs tors. theta energy: -40.589
Dist. restrs. and SS energy: 5.770 (S_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: 82
Temperature: 1.050000
Total energy: -447.989495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.989495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.128484 (E_RNA)
where:
Base-Base interactions energy: -307.302
where: short stacking energy: -129.562
Base-Backbone interact. energy: -1.601
local terms energy: -146.123495
where:
bonds (distance) C4'-P energy: -30.603
bonds (distance) P-C4' energy: -31.402
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -19.551
tors. eta vs tors. theta energy: -31.824
Dist. restrs. and SS energy: 5.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -439.058664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.058664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.018497 (E_RNA)
where:
Base-Base interactions energy: -304.342
where: short stacking energy: -123.864
Base-Backbone interact. energy: 2.916
local terms energy: -144.592401
where:
bonds (distance) C4'-P energy: -28.194
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -22.416
tors. eta vs tors. theta energy: -33.826
Dist. restrs. and SS energy: 6.960 (S_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: 82
Temperature: 1.150000
Total energy: -432.955885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.955885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.209194 (E_RNA)
where:
Base-Base interactions energy: -286.956
where: short stacking energy: -123.096
Base-Backbone interact. energy: -0.727
local terms energy: -150.525596
where:
bonds (distance) C4'-P energy: -29.168
bonds (distance) P-C4' energy: -35.713
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -21.642
tors. eta vs tors. theta energy: -30.288
Dist. restrs. and SS energy: 5.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -332.458755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.458755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.844362 (E_RNA)
where:
Base-Base interactions energy: -216.509
where: short stacking energy: -112.030
Base-Backbone interact. energy: 0.261
local terms energy: -122.597106
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -32.957
flat angles C4'-P-C4' energy: -20.033
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -21.832
Dist. restrs. and SS energy: 6.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -331.821020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.821020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.951431 (E_RNA)
where:
Base-Base interactions energy: -204.459
where: short stacking energy: -99.114
Base-Backbone interact. energy: 1.825
local terms energy: -135.316769
where:
bonds (distance) C4'-P energy: -27.759
bonds (distance) P-C4' energy: -32.553
flat angles C4'-P-C4' energy: -27.655
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -20.655
Dist. restrs. and SS energy: 6.130 (S_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: 82
Temperature: 1.300000
Total energy: -222.838092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.838092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.200637 (E_RNA)
where:
Base-Base interactions energy: -129.969
where: short stacking energy: -71.950
Base-Backbone interact. energy: 1.350
local terms energy: -102.581409
where:
bonds (distance) C4'-P energy: -31.612
bonds (distance) P-C4' energy: -22.884
flat angles C4'-P-C4' energy: -18.059
flat angles P-C4'-P energy: -17.661
tors. eta vs tors. theta energy: -12.366
Dist. restrs. and SS energy: 8.363 (S_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: 82
Temperature: 1.350000
Total energy: -318.131623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.131623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.214215 (E_RNA)
where:
Base-Base interactions energy: -209.588
where: short stacking energy: -92.313
Base-Backbone interact. energy: 0.921
local terms energy: -115.547548
where:
bonds (distance) C4'-P energy: -29.868
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -21.846
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -17.018
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -553.179511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.179511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.365793 (E_RNA)
where:
Base-Base interactions energy: -390.191
where: short stacking energy: -162.099
Base-Backbone interact. energy: -0.279
local terms energy: -168.896253
where:
bonds (distance) C4'-P energy: -31.014
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -36.553
flat angles P-C4'-P energy: -26.022
tors. eta vs tors. theta energy: -47.104
Dist. restrs. and SS energy: 6.186 (S_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: -540.315781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.315781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.854734 (E_RNA)
where:
Base-Base interactions energy: -381.589
where: short stacking energy: -157.126
Base-Backbone interact. energy: -0.698
local terms energy: -163.567357
where:
bonds (distance) C4'-P energy: -34.763
bonds (distance) P-C4' energy: -27.799
flat angles C4'-P-C4' energy: -35.401
flat angles P-C4'-P energy: -17.830
tors. eta vs tors. theta energy: -47.774
Dist. restrs. and SS energy: 5.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -520.893997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.893997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.597938 (E_RNA)
where:
Base-Base interactions energy: -353.507
where: short stacking energy: -150.041
Base-Backbone interact. energy: -1.015
local terms energy: -171.076136
where:
bonds (distance) C4'-P energy: -31.278
bonds (distance) P-C4' energy: -36.660
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -24.376
tors. eta vs tors. theta energy: -47.019
Dist. restrs. and SS energy: 4.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -452.856759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.856759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.012732 (E_RNA)
where:
Base-Base interactions energy: -298.271
where: short stacking energy: -132.345
Base-Backbone interact. energy: -1.224
local terms energy: -159.518036
where:
bonds (distance) C4'-P energy: -35.626
bonds (distance) P-C4' energy: -34.763
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -36.177
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -454.099901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.099901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.014244 (E_RNA)
where:
Base-Base interactions energy: -308.753
where: short stacking energy: -116.865
Base-Backbone interact. energy: -0.675
local terms energy: -152.586578
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -34.561
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -36.653
Dist. restrs. and SS energy: 7.914 (S_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: 83
Temperature: 1.150000
Total energy: -431.858916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.858916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.674767 (E_RNA)
where:
Base-Base interactions energy: -290.772
where: short stacking energy: -138.011
Base-Backbone interact. energy: 1.789
local terms energy: -148.690973
where:
bonds (distance) C4'-P energy: -28.095
bonds (distance) P-C4' energy: -23.574
flat angles C4'-P-C4' energy: -33.603
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -40.952
Dist. restrs. and SS energy: 5.816 (S_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: 83
Temperature: 1.200000
Total energy: -310.784284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.784284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.624533 (E_RNA)
where:
Base-Base interactions energy: -192.094
where: short stacking energy: -99.563
Base-Backbone interact. energy: -0.160
local terms energy: -125.370591
where:
bonds (distance) C4'-P energy: -28.891
bonds (distance) P-C4' energy: -37.023
flat angles C4'-P-C4' energy: -20.587
flat angles P-C4'-P energy: -12.049
tors. eta vs tors. theta energy: -26.821
Dist. restrs. and SS energy: 6.840 (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: 10
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -294.390352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.390352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.051866 (E_RNA)
where:
Base-Base interactions energy: -170.619
where: short stacking energy: -92.354
Base-Backbone interact. energy: -0.646
local terms energy: -127.786893
where:
bonds (distance) C4'-P energy: -32.890
bonds (distance) P-C4' energy: -32.951
flat angles C4'-P-C4' energy: -24.223
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -17.123
Dist. restrs. and SS energy: 4.662 (S_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: 83
Temperature: 1.300000
Total energy: -233.251501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.251501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.175470 (E_RNA)
where:
Base-Base interactions energy: -132.597
where: short stacking energy: -73.010
Base-Backbone interact. energy: -0.502
local terms energy: -108.076401
where:
bonds (distance) C4'-P energy: -34.655
bonds (distance) P-C4' energy: -35.626
flat angles C4'-P-C4' energy: -11.741
flat angles P-C4'-P energy: -14.396
tors. eta vs tors. theta energy: -11.657
Dist. restrs. and SS energy: 7.924 (S_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: 83
Temperature: 1.350000
Total energy: -296.993497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.993497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.757157 (E_RNA)
where:
Base-Base interactions energy: -182.992
where: short stacking energy: -72.936
Base-Backbone interact. energy: -1.013
local terms energy: -121.752061
where:
bonds (distance) C4'-P energy: -30.829
bonds (distance) P-C4' energy: -33.617
flat angles C4'-P-C4' energy: -27.909
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -13.077
Dist. restrs. and SS energy: 8.764 (S_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: -548.895018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.895018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.665852 (E_RNA)
where:
Base-Base interactions energy: -377.829
where: short stacking energy: -154.909
Base-Backbone interact. energy: -0.552
local terms energy: -176.284437
where:
bonds (distance) C4'-P energy: -34.379
bonds (distance) P-C4' energy: -30.261
flat angles C4'-P-C4' energy: -37.961
flat angles P-C4'-P energy: -25.077
tors. eta vs tors. theta energy: -48.607
Dist. restrs. and SS energy: 5.771 (S_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: 84
Temperature: 0.950000
Total energy: -563.443130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.443130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.178669 (E_RNA)
where:
Base-Base interactions energy: -383.518
where: short stacking energy: -174.634
Base-Backbone interact. energy: -0.444
local terms energy: -185.216649
where:
bonds (distance) C4'-P energy: -33.971
bonds (distance) P-C4' energy: -30.476
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -30.658
tors. eta vs tors. theta energy: -55.578
Dist. restrs. and SS energy: 5.736 (S_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: 84
Temperature: 1.000000
Total energy: -459.623103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.623103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.693691 (E_RNA)
where:
Base-Base interactions energy: -307.171
where: short stacking energy: -138.072
Base-Backbone interact. energy: 1.446
local terms energy: -160.968841
where:
bonds (distance) C4'-P energy: -33.779
bonds (distance) P-C4' energy: -31.071
flat angles C4'-P-C4' energy: -36.883
flat angles P-C4'-P energy: -24.394
tors. eta vs tors. theta energy: -34.842
Dist. restrs. and SS energy: 7.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -504.719836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.719836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.942886 (E_RNA)
where:
Base-Base interactions energy: -362.710
where: short stacking energy: -155.236
Base-Backbone interact. energy: -1.313
local terms energy: -146.919343
where:
bonds (distance) C4'-P energy: -26.222
bonds (distance) P-C4' energy: -20.611
flat angles C4'-P-C4' energy: -34.731
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -43.123
Dist. restrs. and SS energy: 6.223 (S_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: 84
Temperature: 1.100000
Total energy: -430.778165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.778165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.292371 (E_RNA)
where:
Base-Base interactions energy: -305.146
where: short stacking energy: -123.065
Base-Backbone interact. energy: -0.244
local terms energy: -130.902378
where:
bonds (distance) C4'-P energy: -25.317
bonds (distance) P-C4' energy: -20.277
flat angles C4'-P-C4' energy: -29.236
flat angles P-C4'-P energy: -18.801
tors. eta vs tors. theta energy: -37.271
Dist. restrs. and SS energy: 5.514 (S_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: 84
Temperature: 1.150000
Total energy: -418.899604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.899604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.400063 (E_RNA)
where:
Base-Base interactions energy: -300.927
where: short stacking energy: -121.586
Base-Backbone interact. energy: -1.913
local terms energy: -123.223638
where:
bonds (distance) C4'-P energy: -13.023
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -32.728
Dist. restrs. and SS energy: 6.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -309.530112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.530112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.380325 (E_RNA)
where:
Base-Base interactions energy: -185.460
where: short stacking energy: -102.153
Base-Backbone interact. energy: -1.231
local terms energy: -127.688742
where:
bonds (distance) C4'-P energy: -30.614
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -32.050
flat angles P-C4'-P energy: -14.218
tors. eta vs tors. theta energy: -19.752
Dist. restrs. and SS energy: 4.850 (S_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: -335.272189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.272189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.077899 (E_RNA)
where:
Base-Base interactions energy: -211.246
where: short stacking energy: -97.417
Base-Backbone interact. energy: -0.283
local terms energy: -129.549549
where:
bonds (distance) C4'-P energy: -32.491
bonds (distance) P-C4' energy: -25.454
flat angles C4'-P-C4' energy: -31.738
flat angles P-C4'-P energy: -18.807
tors. eta vs tors. theta energy: -21.061
Dist. restrs. and SS energy: 5.806 (S_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: 84
Temperature: 1.300000
Total energy: -285.609133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.609133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.481960 (E_RNA)
where:
Base-Base interactions energy: -180.473
where: short stacking energy: -77.298
Base-Backbone interact. energy: -0.996
local terms energy: -111.012862
where:
bonds (distance) C4'-P energy: -36.997
bonds (distance) P-C4' energy: -22.425
flat angles C4'-P-C4' energy: -26.786
flat angles P-C4'-P energy: -14.318
tors. eta vs tors. theta energy: -10.487
Dist. restrs. and SS energy: 6.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -195.067292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.067292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.965990 (E_RNA)
where:
Base-Base interactions energy: -95.374
where: short stacking energy: -51.828
Base-Backbone interact. energy: -0.630
local terms energy: -106.962283
where:
bonds (distance) C4'-P energy: -25.235
bonds (distance) P-C4' energy: -33.690
flat angles C4'-P-C4' energy: -24.883
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -0.453
Dist. restrs. and SS energy: 7.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -544.057300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.057300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.044519 (E_RNA)
where:
Base-Base interactions energy: -383.547
where: short stacking energy: -151.745
Base-Backbone interact. energy: -0.883
local terms energy: -164.614998
where:
bonds (distance) C4'-P energy: -30.689
bonds (distance) P-C4' energy: -30.304
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -27.293
tors. eta vs tors. theta energy: -47.137
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -568.018496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.018496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.085075 (E_RNA)
where:
Base-Base interactions energy: -387.888
where: short stacking energy: -163.344
Base-Backbone interact. energy: -0.911
local terms energy: -184.287041
where:
bonds (distance) C4'-P energy: -34.294
bonds (distance) P-C4' energy: -34.048
flat angles C4'-P-C4' energy: -31.109
flat angles P-C4'-P energy: -31.975
tors. eta vs tors. theta energy: -52.861
Dist. restrs. and SS energy: 5.067 (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: 4
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -458.745120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.745120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.506366 (E_RNA)
where:
Base-Base interactions energy: -308.470
where: short stacking energy: -144.875
Base-Backbone interact. energy: -0.990
local terms energy: -159.046973
where:
bonds (distance) C4'-P energy: -32.127
bonds (distance) P-C4' energy: -35.371
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -36.266
Dist. restrs. and SS energy: 9.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -493.303912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.303912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.688784 (E_RNA)
where:
Base-Base interactions energy: -333.717
where: short stacking energy: -153.624
Base-Backbone interact. energy: -0.397
local terms energy: -165.575242
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -40.916
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -45.478
Dist. restrs. and SS energy: 6.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -434.367394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.367394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.739885 (E_RNA)
where:
Base-Base interactions energy: -291.036
where: short stacking energy: -131.581
Base-Backbone interact. energy: -0.445
local terms energy: -148.258279
where:
bonds (distance) C4'-P energy: -26.610
bonds (distance) P-C4' energy: -23.580
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -28.193
tors. eta vs tors. theta energy: -38.885
Dist. restrs. and SS energy: 5.372 (S_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: 85
Temperature: 1.150000
Total energy: -406.315620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.315620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.407133 (E_RNA)
where:
Base-Base interactions energy: -285.618
where: short stacking energy: -119.491
Base-Backbone interact. energy: -0.418
local terms energy: -127.371257
where:
bonds (distance) C4'-P energy: -29.812
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -9.642
tors. eta vs tors. theta energy: -32.208
Dist. restrs. and SS energy: 7.092 (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: 10
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -302.981176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.981176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.242863 (E_RNA)
where:
Base-Base interactions energy: -181.197
where: short stacking energy: -94.837
Base-Backbone interact. energy: -0.556
local terms energy: -126.489149
where:
bonds (distance) C4'-P energy: -31.116
bonds (distance) P-C4' energy: -23.502
flat angles C4'-P-C4' energy: -27.318
flat angles P-C4'-P energy: -25.780
tors. eta vs tors. theta energy: -18.773
Dist. restrs. and SS energy: 5.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -328.769866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.769866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.393851 (E_RNA)
where:
Base-Base interactions energy: -206.969
where: short stacking energy: -100.432
Base-Backbone interact. energy: -1.205
local terms energy: -126.596335
where:
bonds (distance) C4'-P energy: -25.664
bonds (distance) P-C4' energy: -32.921
flat angles C4'-P-C4' energy: -24.526
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -20.794
Dist. restrs. and SS energy: 5.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -302.428875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.428875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.968034 (E_RNA)
where:
Base-Base interactions energy: -179.779
where: short stacking energy: -87.476
Base-Backbone interact. energy: -1.108
local terms energy: -129.080872
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -36.526
flat angles C4'-P-C4' energy: -26.344
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -16.242
Dist. restrs. and SS energy: 7.539 (S_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: 85
Temperature: 1.350000
Total energy: -177.005655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.005655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.101256 (E_RNA)
where:
Base-Base interactions energy: -93.986
where: short stacking energy: -43.448
Base-Backbone interact. energy: 0.010
local terms energy: -91.124845
where:
bonds (distance) C4'-P energy: -30.671
bonds (distance) P-C4' energy: -24.583
flat angles C4'-P-C4' energy: -25.241
flat angles P-C4'-P energy: -9.360
tors. eta vs tors. theta energy: -1.269
Dist. restrs. and SS energy: 8.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -580.379775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.379775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.162045 (E_RNA)
where:
Base-Base interactions energy: -404.283
where: short stacking energy: -173.195
Base-Backbone interact. energy: -0.049
local terms energy: -184.188228
where:
bonds (distance) C4'-P energy: -32.847
bonds (distance) P-C4' energy: -34.470
flat angles C4'-P-C4' energy: -39.373
flat angles P-C4'-P energy: -25.731
tors. eta vs tors. theta energy: -51.766
Dist. restrs. and SS energy: 7.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -536.315462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.315462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.618713 (E_RNA)
where:
Base-Base interactions energy: -372.741
where: short stacking energy: -161.282
Base-Backbone interact. energy: -0.722
local terms energy: -168.155717
where:
bonds (distance) C4'-P energy: -32.125
bonds (distance) P-C4' energy: -33.537
flat angles C4'-P-C4' energy: -37.725
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -43.814
Dist. restrs. and SS energy: 5.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -527.877023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.877023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.203675 (E_RNA)
where:
Base-Base interactions energy: -359.627
where: short stacking energy: -154.913
Base-Backbone interact. energy: -0.999
local terms energy: -172.577678
where:
bonds (distance) C4'-P energy: -27.355
bonds (distance) P-C4' energy: -35.320
flat angles C4'-P-C4' energy: -32.905
flat angles P-C4'-P energy: -21.966
tors. eta vs tors. theta energy: -55.031
Dist. restrs. and SS energy: 5.327 (S_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: 86
Temperature: 1.050000
Total energy: -448.316234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.316234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.128681 (E_RNA)
where:
Base-Base interactions energy: -303.094
where: short stacking energy: -133.932
Base-Backbone interact. energy: -0.858
local terms energy: -153.176639
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -31.535
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -39.148
Dist. restrs. and SS energy: 8.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -440.042227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.042227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.145823 (E_RNA)
where:
Base-Base interactions energy: -287.827
where: short stacking energy: -121.782
Base-Backbone interact. energy: -0.094
local terms energy: -158.224296
where:
bonds (distance) C4'-P energy: -33.013
bonds (distance) P-C4' energy: -33.470
flat angles C4'-P-C4' energy: -36.532
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -33.623
Dist. restrs. and SS energy: 6.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -406.871499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.871499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.020470 (E_RNA)
where:
Base-Base interactions energy: -274.647
where: short stacking energy: -116.551
Base-Backbone interact. energy: -0.762
local terms energy: -139.611338
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -24.626
flat angles C4'-P-C4' energy: -35.172
flat angles P-C4'-P energy: -26.473
tors. eta vs tors. theta energy: -27.137
Dist. restrs. and SS energy: 8.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -330.078802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.078802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.226776 (E_RNA)
where:
Base-Base interactions energy: -210.524
where: short stacking energy: -88.217
Base-Backbone interact. energy: -0.285
local terms energy: -125.418506
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -23.160
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -23.318
Dist. restrs. and SS energy: 6.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -317.810348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.810348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.208262 (E_RNA)
where:
Base-Base interactions energy: -197.939
where: short stacking energy: -103.299
Base-Backbone interact. energy: -1.111
local terms energy: -124.157948
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -33.987
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -11.200
tors. eta vs tors. theta energy: -20.541
Dist. restrs. and SS energy: 5.398 (S_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: 86
Temperature: 1.300000
Total energy: -304.973219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.973219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.804216 (E_RNA)
where:
Base-Base interactions energy: -193.072
where: short stacking energy: -92.035
Base-Backbone interact. energy: -0.205
local terms energy: -116.526492
where:
bonds (distance) C4'-P energy: -28.699
bonds (distance) P-C4' energy: -26.072
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -12.994
tors. eta vs tors. theta energy: -18.457
Dist. restrs. and SS energy: 4.831 (S_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: 86
Temperature: 1.350000
Total energy: -154.262692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.262692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.058000 (E_RNA)
where:
Base-Base interactions energy: -66.751
where: short stacking energy: -48.663
Base-Backbone interact. energy: 0.841
local terms energy: -99.147388
where:
bonds (distance) C4'-P energy: -31.447
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -22.308
flat angles P-C4'-P energy: -17.665
tors. eta vs tors. theta energy: 1.263
Dist. restrs. and SS energy: 10.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -563.403760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.403760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.759721 (E_RNA)
where:
Base-Base interactions energy: -385.484
where: short stacking energy: -161.045
Base-Backbone interact. energy: -0.013
local terms energy: -183.262787
where:
bonds (distance) C4'-P energy: -35.819
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -36.145
flat angles P-C4'-P energy: -29.915
tors. eta vs tors. theta energy: -52.755
Dist. restrs. and SS energy: 5.356 (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: 8
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -532.357542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.357542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.342317 (E_RNA)
where:
Base-Base interactions energy: -381.885
where: short stacking energy: -157.090
Base-Backbone interact. energy: 2.635
local terms energy: -158.092973
where:
bonds (distance) C4'-P energy: -29.955
bonds (distance) P-C4' energy: -31.604
flat angles C4'-P-C4' energy: -33.792
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -43.934
Dist. restrs. and SS energy: 4.985 (S_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: 87
Temperature: 1.000000
Total energy: -531.317412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.317412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.572315 (E_RNA)
where:
Base-Base interactions energy: -366.276
where: short stacking energy: -159.903
Base-Backbone interact. energy: -0.228
local terms energy: -170.069099
where:
bonds (distance) C4'-P energy: -30.515
bonds (distance) P-C4' energy: -32.629
flat angles C4'-P-C4' energy: -41.543
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -44.784
Dist. restrs. and SS energy: 5.255 (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: 2
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -448.003190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.003190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.238517 (E_RNA)
where:
Base-Base interactions energy: -292.366
where: short stacking energy: -121.949
Base-Backbone interact. energy: -1.495
local terms energy: -159.377661
where:
bonds (distance) C4'-P energy: -28.443
bonds (distance) P-C4' energy: -30.577
flat angles C4'-P-C4' energy: -34.411
flat angles P-C4'-P energy: -28.656
tors. eta vs tors. theta energy: -37.291
Dist. restrs. and SS energy: 5.235 (S_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: 87
Temperature: 1.100000
Total energy: -432.960739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.960739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.015717 (E_RNA)
where:
Base-Base interactions energy: -283.972
where: short stacking energy: -125.291
Base-Backbone interact. energy: -1.449
local terms energy: -157.594275
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -34.153
flat angles C4'-P-C4' energy: -33.487
flat angles P-C4'-P energy: -28.565
tors. eta vs tors. theta energy: -35.923
Dist. restrs. and SS energy: 10.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -388.771724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.771724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.137760 (E_RNA)
where:
Base-Base interactions energy: -258.574
where: short stacking energy: -110.407
Base-Backbone interact. energy: -0.238
local terms energy: -136.325561
where:
bonds (distance) C4'-P energy: -30.049
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -22.961
Dist. restrs. and SS energy: 6.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -341.439886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.439886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.042391 (E_RNA)
where:
Base-Base interactions energy: -212.741
where: short stacking energy: -113.112
Base-Backbone interact. energy: 0.325
local terms energy: -133.626851
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -24.399
flat angles C4'-P-C4' energy: -38.169
flat angles P-C4'-P energy: -19.772
tors. eta vs tors. theta energy: -25.424
Dist. restrs. and SS energy: 4.603 (S_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: 87
Temperature: 1.250000
Total energy: -329.801486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.801486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.543033 (E_RNA)
where:
Base-Base interactions energy: -205.908
where: short stacking energy: -99.314
Base-Backbone interact. energy: -0.931
local terms energy: -131.556587
where:
bonds (distance) C4'-P energy: -33.753
bonds (distance) P-C4' energy: -30.289
flat angles C4'-P-C4' energy: -26.210
flat angles P-C4'-P energy: -18.732
tors. eta vs tors. theta energy: -22.573
Dist. restrs. and SS energy: 7.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -274.432270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.432270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.266157 (E_RNA)
where:
Base-Base interactions energy: -167.995
where: short stacking energy: -84.874
Base-Backbone interact. energy: -0.216
local terms energy: -112.054851
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -24.600
flat angles C4'-P-C4' energy: -22.215
flat angles P-C4'-P energy: -15.224
tors. eta vs tors. theta energy: -21.538
Dist. restrs. and SS energy: 5.834 (S_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: 87
Temperature: 1.350000
Total energy: -155.926483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.926483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.353585 (E_RNA)
where:
Base-Base interactions energy: -68.507
where: short stacking energy: -45.427
Base-Backbone interact. energy: 6.939
local terms energy: -99.170099
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -31.888
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -17.087
tors. eta vs tors. theta energy: 7.772
Dist. restrs. and SS energy: 4.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -578.377284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.377284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.504348 (E_RNA)
where:
Base-Base interactions energy: -390.764
where: short stacking energy: -179.541
Base-Backbone interact. energy: -0.044
local terms energy: -193.696335
where:
bonds (distance) C4'-P energy: -33.700
bonds (distance) P-C4' energy: -36.553
flat angles C4'-P-C4' energy: -37.299
flat angles P-C4'-P energy: -26.554
tors. eta vs tors. theta energy: -59.591
Dist. restrs. and SS energy: 6.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -545.468071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.468071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.335017 (E_RNA)
where:
Base-Base interactions energy: -373.296
where: short stacking energy: -161.792
Base-Backbone interact. energy: -0.580
local terms energy: -178.458694
where:
bonds (distance) C4'-P energy: -32.638
bonds (distance) P-C4' energy: -32.513
flat angles C4'-P-C4' energy: -35.082
flat angles P-C4'-P energy: -24.754
tors. eta vs tors. theta energy: -53.471
Dist. restrs. and SS energy: 6.867 (S_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: 88
Temperature: 1.000000
Total energy: -506.487972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.487972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.051822 (E_RNA)
where:
Base-Base interactions energy: -341.702
where: short stacking energy: -146.956
Base-Backbone interact. energy: 0.156
local terms energy: -169.505770
where:
bonds (distance) C4'-P energy: -33.962
bonds (distance) P-C4' energy: -35.372
flat angles C4'-P-C4' energy: -31.678
flat angles P-C4'-P energy: -31.447
tors. eta vs tors. theta energy: -37.048
Dist. restrs. and SS energy: 4.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -432.150843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.150843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.091546 (E_RNA)
where:
Base-Base interactions energy: -277.138
where: short stacking energy: -133.427
Base-Backbone interact. energy: -0.534
local terms energy: -161.741472
where:
bonds (distance) C4'-P energy: -28.651
bonds (distance) P-C4' energy: -42.693
flat angles C4'-P-C4' energy: -26.382
flat angles P-C4'-P energy: -24.462
tors. eta vs tors. theta energy: -39.554
Dist. restrs. and SS energy: 6.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -444.542843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.542843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.996775 (E_RNA)
where:
Base-Base interactions energy: -296.710
where: short stacking energy: -111.343
Base-Backbone interact. energy: 1.246
local terms energy: -157.532743
where:
bonds (distance) C4'-P energy: -31.186
bonds (distance) P-C4' energy: -33.052
flat angles C4'-P-C4' energy: -35.478
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -35.764
Dist. restrs. and SS energy: 8.454 (S_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: 88
Temperature: 1.150000
Total energy: -409.091940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.091940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.985151 (E_RNA)
where:
Base-Base interactions energy: -274.713
where: short stacking energy: -121.459
Base-Backbone interact. energy: 1.716
local terms energy: -141.987876
where:
bonds (distance) C4'-P energy: -31.167
bonds (distance) P-C4' energy: -34.223
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -17.165
tors. eta vs tors. theta energy: -29.946
Dist. restrs. and SS energy: 5.893 (S_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: 88
Temperature: 1.200000
Total energy: -328.944998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.944998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.157482 (E_RNA)
where:
Base-Base interactions energy: -191.417
where: short stacking energy: -107.128
Base-Backbone interact. energy: -1.306
local terms energy: -142.264981
where:
bonds (distance) C4'-P energy: -36.986
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -30.949
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -27.808
Dist. restrs. and SS energy: 5.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -315.574502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.574502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.636224 (E_RNA)
where:
Base-Base interactions energy: -201.116
where: short stacking energy: -97.727
Base-Backbone interact. energy: -0.345
local terms energy: -121.174986
where:
bonds (distance) C4'-P energy: -28.520
bonds (distance) P-C4' energy: -28.331
flat angles C4'-P-C4' energy: -26.216
flat angles P-C4'-P energy: -17.930
tors. eta vs tors. theta energy: -20.178
Dist. restrs. and SS energy: 7.062 (S_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: 88
Temperature: 1.300000
Total energy: -298.834543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.834543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.613213 (E_RNA)
where:
Base-Base interactions energy: -190.221
where: short stacking energy: -89.601
Base-Backbone interact. energy: -0.740
local terms energy: -116.652113
where:
bonds (distance) C4'-P energy: -31.718
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -24.349
flat angles P-C4'-P energy: -19.246
tors. eta vs tors. theta energy: -18.410
Dist. restrs. and SS energy: 8.779 (S_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: 88
Temperature: 1.350000
Total energy: -147.231728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.231728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.133723 (E_RNA)
where:
Base-Base interactions energy: -73.534
where: short stacking energy: -34.097
Base-Backbone interact. energy: -0.417
local terms energy: -89.182691
where:
bonds (distance) C4'-P energy: -15.882
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -17.342
tors. eta vs tors. theta energy: 7.127
Dist. restrs. and SS energy: 15.902 (S_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: 89
Temperature: 0.900000
Total energy: -575.900313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.900313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.996141 (E_RNA)
where:
Base-Base interactions energy: -392.589
where: short stacking energy: -173.877
Base-Backbone interact. energy: -0.263
local terms energy: -189.044697
where:
bonds (distance) C4'-P energy: -36.238
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -38.723
flat angles P-C4'-P energy: -27.836
tors. eta vs tors. theta energy: -57.334
Dist. restrs. and SS energy: 5.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -543.116189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.116189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.644354 (E_RNA)
where:
Base-Base interactions energy: -371.721
where: short stacking energy: -156.091
Base-Backbone interact. energy: -0.190
local terms energy: -177.733128
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -34.298
flat angles C4'-P-C4' energy: -37.330
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -50.634
Dist. restrs. and SS energy: 6.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -514.480510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.480510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.883822 (E_RNA)
where:
Base-Base interactions energy: -342.953
where: short stacking energy: -159.410
Base-Backbone interact. energy: 1.901
local terms energy: -177.831691
where:
bonds (distance) C4'-P energy: -34.499
bonds (distance) P-C4' energy: -27.706
flat angles C4'-P-C4' energy: -38.117
flat angles P-C4'-P energy: -26.669
tors. eta vs tors. theta energy: -50.841
Dist. restrs. and SS energy: 4.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -431.907659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.907659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.729685 (E_RNA)
where:
Base-Base interactions energy: -268.386
where: short stacking energy: -132.060
Base-Backbone interact. energy: -0.870
local terms energy: -168.474033
where:
bonds (distance) C4'-P energy: -33.666
bonds (distance) P-C4' energy: -32.900
flat angles C4'-P-C4' energy: -39.171
flat angles P-C4'-P energy: -24.642
tors. eta vs tors. theta energy: -38.095
Dist. restrs. and SS energy: 5.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -446.334434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.334434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.523876 (E_RNA)
where:
Base-Base interactions energy: -302.323
where: short stacking energy: -140.847
Base-Backbone interact. energy: -0.690
local terms energy: -154.510417
where:
bonds (distance) C4'-P energy: -33.114
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -33.885
flat angles P-C4'-P energy: -17.063
tors. eta vs tors. theta energy: -41.617
Dist. restrs. and SS energy: 11.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -388.946923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.946923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.158812 (E_RNA)
where:
Base-Base interactions energy: -248.600
where: short stacking energy: -112.769
Base-Backbone interact. energy: 0.828
local terms energy: -146.386957
where:
bonds (distance) C4'-P energy: -23.229
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -36.765
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -33.232
Dist. restrs. and SS energy: 5.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -331.296913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.296913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.335933 (E_RNA)
where:
Base-Base interactions energy: -212.023
where: short stacking energy: -107.285
Base-Backbone interact. energy: -0.011
local terms energy: -125.301533
where:
bonds (distance) C4'-P energy: -28.647
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -21.090
flat angles P-C4'-P energy: -14.149
tors. eta vs tors. theta energy: -30.930
Dist. restrs. and SS energy: 6.039 (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: 10
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -346.665071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.665071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.094199 (E_RNA)
where:
Base-Base interactions energy: -213.288
where: short stacking energy: -102.530
Base-Backbone interact. energy: 0.632
local terms energy: -140.438065
where:
bonds (distance) C4'-P energy: -30.057
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -35.502
flat angles P-C4'-P energy: -21.662
tors. eta vs tors. theta energy: -23.395
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -327.928472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.928472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.968398 (E_RNA)
where:
Base-Base interactions energy: -223.375
where: short stacking energy: -94.131
Base-Backbone interact. energy: -0.946
local terms energy: -110.647071
where:
bonds (distance) C4'-P energy: -22.063
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -23.622
flat angles P-C4'-P energy: -11.915
tors. eta vs tors. theta energy: -24.606
Dist. restrs. and SS energy: 7.040 (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: 5
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -178.289973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.289973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.583386 (E_RNA)
where:
Base-Base interactions energy: -86.623
where: short stacking energy: -45.001
Base-Backbone interact. energy: 1.334
local terms energy: -100.294312
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -30.973
flat angles C4'-P-C4' energy: -19.118
flat angles P-C4'-P energy: -15.236
tors. eta vs tors. theta energy: -5.869
Dist. restrs. and SS energy: 7.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -569.441596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.441596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.567784 (E_RNA)
where:
Base-Base interactions energy: -380.062
where: short stacking energy: -188.357
Base-Backbone interact. energy: 0.411
local terms energy: -194.916615
where:
bonds (distance) C4'-P energy: -33.264
bonds (distance) P-C4' energy: -37.236
flat angles C4'-P-C4' energy: -39.721
flat angles P-C4'-P energy: -25.665
tors. eta vs tors. theta energy: -59.031
Dist. restrs. and SS energy: 5.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -554.264344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.264344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.647504 (E_RNA)
where:
Base-Base interactions energy: -384.745
where: short stacking energy: -153.850
Base-Backbone interact. energy: 0.414
local terms energy: -175.316448
where:
bonds (distance) C4'-P energy: -34.734
bonds (distance) P-C4' energy: -37.017
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -28.193
tors. eta vs tors. theta energy: -44.587
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -507.751318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.751318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.065508 (E_RNA)
where:
Base-Base interactions energy: -343.735
where: short stacking energy: -142.362
Base-Backbone interact. energy: -0.769
local terms energy: -168.562050
where:
bonds (distance) C4'-P energy: -36.667
bonds (distance) P-C4' energy: -30.373
flat angles C4'-P-C4' energy: -34.062
flat angles P-C4'-P energy: -16.706
tors. eta vs tors. theta energy: -50.755
Dist. restrs. and SS energy: 5.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -408.653819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.653819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.465778 (E_RNA)
where:
Base-Base interactions energy: -263.599
where: short stacking energy: -116.335
Base-Backbone interact. energy: -1.624
local terms energy: -150.242797
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -34.864
flat angles C4'-P-C4' energy: -37.324
flat angles P-C4'-P energy: -25.286
tors. eta vs tors. theta energy: -22.903
Dist. restrs. and SS energy: 6.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -447.245153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.245153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.748332 (E_RNA)
where:
Base-Base interactions energy: -298.917
where: short stacking energy: -130.363
Base-Backbone interact. energy: -0.487
local terms energy: -157.344535
where:
bonds (distance) C4'-P energy: -28.986
bonds (distance) P-C4' energy: -34.023
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -23.435
tors. eta vs tors. theta energy: -38.514
Dist. restrs. and SS energy: 9.503 (S_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: 90
Temperature: 1.150000
Total energy: -368.751138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.751138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.567333 (E_RNA)
where:
Base-Base interactions energy: -255.489
where: short stacking energy: -102.313
Base-Backbone interact. energy: -1.247
local terms energy: -117.831532
where:
bonds (distance) C4'-P energy: -27.647
bonds (distance) P-C4' energy: -27.763
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -11.591
tors. eta vs tors. theta energy: -17.893
Dist. restrs. and SS energy: 5.816 (S_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: 90
Temperature: 1.200000
Total energy: -366.953432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.953432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.062692 (E_RNA)
where:
Base-Base interactions energy: -237.805
where: short stacking energy: -120.537
Base-Backbone interact. energy: 0.814
local terms energy: -135.071735
where:
bonds (distance) C4'-P energy: -26.833
bonds (distance) P-C4' energy: -25.870
flat angles C4'-P-C4' energy: -37.920
flat angles P-C4'-P energy: -16.718
tors. eta vs tors. theta energy: -27.730
Dist. restrs. and SS energy: 5.109 (S_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: -312.158460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.158460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.663893 (E_RNA)
where:
Base-Base interactions energy: -204.726
where: short stacking energy: -102.646
Base-Backbone interact. energy: 4.277
local terms energy: -120.214259
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -26.206
flat angles P-C4'-P energy: -17.090
tors. eta vs tors. theta energy: -19.290
Dist. restrs. and SS energy: 8.505 (S_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: 90
Temperature: 1.300000
Total energy: -307.834047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.834047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.970027 (E_RNA)
where:
Base-Base interactions energy: -208.960
where: short stacking energy: -91.463
Base-Backbone interact. energy: -0.201
local terms energy: -104.809631
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -26.397
flat angles P-C4'-P energy: -11.471
tors. eta vs tors. theta energy: -20.722
Dist. restrs. and SS energy: 6.136 (S_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: 90
Temperature: 1.350000
Total energy: -167.573971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.573971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.776546 (E_RNA)
where:
Base-Base interactions energy: -80.737
where: short stacking energy: -55.317
Base-Backbone interact. energy: -0.515
local terms energy: -93.524394
where:
bonds (distance) C4'-P energy: -25.081
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -18.079
tors. eta vs tors. theta energy: 4.336
Dist. restrs. and SS energy: 7.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -566.096671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.096671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.697896 (E_RNA)
where:
Base-Base interactions energy: -382.812
where: short stacking energy: -185.620
Base-Backbone interact. energy: -0.014
local terms energy: -189.871184
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -39.618
flat angles C4'-P-C4' energy: -36.422
flat angles P-C4'-P energy: -22.740
tors. eta vs tors. theta energy: -59.831
Dist. restrs. and SS energy: 6.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -547.560722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.560722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.615010 (E_RNA)
where:
Base-Base interactions energy: -368.703
where: short stacking energy: -158.960
Base-Backbone interact. energy: -0.664
local terms energy: -183.248664
where:
bonds (distance) C4'-P energy: -32.280
bonds (distance) P-C4' energy: -36.631
flat angles C4'-P-C4' energy: -36.327
flat angles P-C4'-P energy: -27.229
tors. eta vs tors. theta energy: -50.782
Dist. restrs. and SS energy: 5.054 (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: 3
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -505.111705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.111705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.674513 (E_RNA)
where:
Base-Base interactions energy: -343.569
where: short stacking energy: -155.948
Base-Backbone interact. energy: -0.371
local terms energy: -165.735185
where:
bonds (distance) C4'-P energy: -28.174
bonds (distance) P-C4' energy: -38.041
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -47.390
Dist. restrs. and SS energy: 4.563 (S_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: -462.141262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.141262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.868320 (E_RNA)
where:
Base-Base interactions energy: -316.418
where: short stacking energy: -129.462
Base-Backbone interact. energy: 1.662
local terms energy: -156.112350
where:
bonds (distance) C4'-P energy: -30.276
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -35.726
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -36.558
Dist. restrs. and SS energy: 8.727 (S_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: 91
Temperature: 1.100000
Total energy: -398.564701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.564701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.857058 (E_RNA)
where:
Base-Base interactions energy: -259.026
where: short stacking energy: -124.276
Base-Backbone interact. energy: 0.367
local terms energy: -145.197177
where:
bonds (distance) C4'-P energy: -33.103
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -24.031
tors. eta vs tors. theta energy: -29.257
Dist. restrs. and SS energy: 5.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -415.446159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.446159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.185269 (E_RNA)
where:
Base-Base interactions energy: -267.451
where: short stacking energy: -113.930
Base-Backbone interact. energy: -1.030
local terms energy: -154.703879
where:
bonds (distance) C4'-P energy: -34.548
bonds (distance) P-C4' energy: -36.639
flat angles C4'-P-C4' energy: -34.965
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -30.849
Dist. restrs. and SS energy: 7.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -349.949270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.949270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.641399 (E_RNA)
where:
Base-Base interactions energy: -215.035
where: short stacking energy: -102.495
Base-Backbone interact. energy: -0.400
local terms energy: -139.206353
where:
bonds (distance) C4'-P energy: -32.061
bonds (distance) P-C4' energy: -33.299
flat angles C4'-P-C4' energy: -34.869
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -21.484
Dist. restrs. and SS energy: 4.692 (S_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: 91
Temperature: 1.250000
Total energy: -295.652998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.652998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.669704 (E_RNA)
where:
Base-Base interactions energy: -195.318
where: short stacking energy: -78.230
Base-Backbone interact. energy: -0.994
local terms energy: -106.357176
where:
bonds (distance) C4'-P energy: -24.676
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -23.155
flat angles P-C4'-P energy: -15.436
tors. eta vs tors. theta energy: -18.237
Dist. restrs. and SS energy: 7.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -301.949540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.949540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.935224 (E_RNA)
where:
Base-Base interactions energy: -173.269
where: short stacking energy: -74.388
Base-Backbone interact. energy: -1.097
local terms energy: -132.569576
where:
bonds (distance) C4'-P energy: -32.768
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -27.464
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -18.001
Dist. restrs. and SS energy: 4.986 (S_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: 91
Temperature: 1.350000
Total energy: -183.155473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.155473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.433195 (E_RNA)
where:
Base-Base interactions energy: -75.920
where: short stacking energy: -43.179
Base-Backbone interact. energy: -0.500
local terms energy: -115.012983
where:
bonds (distance) C4'-P energy: -31.715
bonds (distance) P-C4' energy: -37.676
flat angles C4'-P-C4' energy: -26.108
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -5.185
Dist. restrs. and SS energy: 8.278 (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: 7
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -567.940959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.940959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.901604 (E_RNA)
where:
Base-Base interactions energy: -383.682
where: short stacking energy: -175.011
Base-Backbone interact. energy: -0.837
local terms energy: -188.382859
where:
bonds (distance) C4'-P energy: -33.193
bonds (distance) P-C4' energy: -29.389
flat angles C4'-P-C4' energy: -39.014
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -62.172
Dist. restrs. and SS energy: 4.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -544.158395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.158395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.670811 (E_RNA)
where:
Base-Base interactions energy: -360.940
where: short stacking energy: -158.145
Base-Backbone interact. energy: -0.010
local terms energy: -188.721237
where:
bonds (distance) C4'-P energy: -32.569
bonds (distance) P-C4' energy: -36.501
flat angles C4'-P-C4' energy: -38.956
flat angles P-C4'-P energy: -26.158
tors. eta vs tors. theta energy: -54.537
Dist. restrs. and SS energy: 5.512 (S_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: 92
Temperature: 1.000000
Total energy: -513.651220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.651220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.320119 (E_RNA)
where:
Base-Base interactions energy: -356.670
where: short stacking energy: -151.020
Base-Backbone interact. energy: 0.785
local terms energy: -163.434391
where:
bonds (distance) C4'-P energy: -24.082
bonds (distance) P-C4' energy: -35.037
flat angles C4'-P-C4' energy: -35.775
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -42.012
Dist. restrs. and SS energy: 5.669 (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: 4
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -454.477496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.477496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.784618 (E_RNA)
where:
Base-Base interactions energy: -307.258
where: short stacking energy: -126.060
Base-Backbone interact. energy: 0.428
local terms energy: -153.954162
where:
bonds (distance) C4'-P energy: -37.804
bonds (distance) P-C4' energy: -21.636
flat angles C4'-P-C4' energy: -33.702
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -35.716
Dist. restrs. and SS energy: 6.307 (S_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: 92
Temperature: 1.100000
Total energy: -423.050312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.050312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.674481 (E_RNA)
where:
Base-Base interactions energy: -288.744
where: short stacking energy: -106.250
Base-Backbone interact. energy: -0.363
local terms energy: -142.862199
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -34.553
flat angles P-C4'-P energy: -20.309
tors. eta vs tors. theta energy: -27.266
Dist. restrs. and SS energy: 8.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -430.177626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.177626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.571444 (E_RNA)
where:
Base-Base interactions energy: -292.944
where: short stacking energy: -140.520
Base-Backbone interact. energy: 1.226
local terms energy: -144.997695
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -35.717
flat angles C4'-P-C4' energy: -24.197
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -41.280
Dist. restrs. and SS energy: 6.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -337.460923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.460923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.588094 (E_RNA)
where:
Base-Base interactions energy: -216.698
where: short stacking energy: -96.253
Base-Backbone interact. energy: 0.801
local terms energy: -126.690845
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -38.620
flat angles C4'-P-C4' energy: -20.255
flat angles P-C4'-P energy: -20.490
tors. eta vs tors. theta energy: -19.774
Dist. restrs. and SS energy: 5.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -338.114508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.114508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.282982 (E_RNA)
where:
Base-Base interactions energy: -216.215
where: short stacking energy: -97.054
Base-Backbone interact. energy: -0.697
local terms energy: -126.370314
where:
bonds (distance) C4'-P energy: -26.609
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -28.584
flat angles P-C4'-P energy: -19.091
tors. eta vs tors. theta energy: -24.766
Dist. restrs. and SS energy: 5.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -293.006008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.006008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.462923 (E_RNA)
where:
Base-Base interactions energy: -200.497
where: short stacking energy: -94.016
Base-Backbone interact. energy: 0.969
local terms energy: -99.934768
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -20.114
flat angles C4'-P-C4' energy: -23.579
flat angles P-C4'-P energy: -12.890
tors. eta vs tors. theta energy: -19.726
Dist. restrs. and SS energy: 6.457 (S_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: 92
Temperature: 1.350000
Total energy: -146.440783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.440783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.947145 (E_RNA)
where:
Base-Base interactions energy: -70.891
where: short stacking energy: -41.375
Base-Backbone interact. energy: 0.460
local terms energy: -85.193017
where:
bonds (distance) C4'-P energy: -33.190
bonds (distance) P-C4' energy: -20.359
flat angles C4'-P-C4' energy: -25.603
flat angles P-C4'-P energy: -8.100
tors. eta vs tors. theta energy: 2.058
Dist. restrs. and SS energy: 8.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -564.409141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.409141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.615982 (E_RNA)
where:
Base-Base interactions energy: -381.826
where: short stacking energy: -167.923
Base-Backbone interact. energy: -0.451
local terms energy: -188.508697
where:
bonds (distance) C4'-P energy: -29.205
bonds (distance) P-C4' energy: -36.978
flat angles C4'-P-C4' energy: -34.887
flat angles P-C4'-P energy: -27.658
tors. eta vs tors. theta energy: -59.780
Dist. restrs. and SS energy: 6.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -526.368980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.368980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.120115 (E_RNA)
where:
Base-Base interactions energy: -366.995
where: short stacking energy: -145.675
Base-Backbone interact. energy: -0.533
local terms energy: -165.591186
where:
bonds (distance) C4'-P energy: -37.048
bonds (distance) P-C4' energy: -33.805
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -45.128
Dist. restrs. and SS energy: 6.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -535.205045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.205045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.588605 (E_RNA)
where:
Base-Base interactions energy: -364.948
where: short stacking energy: -156.008
Base-Backbone interact. energy: -0.711
local terms energy: -174.929463
where:
bonds (distance) C4'-P energy: -34.029
bonds (distance) P-C4' energy: -34.932
flat angles C4'-P-C4' energy: -35.020
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -50.035
Dist. restrs. and SS energy: 5.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -415.290793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.290793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.820042 (E_RNA)
where:
Base-Base interactions energy: -276.235
where: short stacking energy: -110.642
Base-Backbone interact. energy: -0.651
local terms energy: -147.151472
where:
bonds (distance) C4'-P energy: -27.570
bonds (distance) P-C4' energy: -30.862
flat angles C4'-P-C4' energy: -34.598
flat angles P-C4'-P energy: -19.289
tors. eta vs tors. theta energy: -34.832
Dist. restrs. and SS energy: 6.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -446.545632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.545632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.026594 (E_RNA)
where:
Base-Base interactions energy: -295.879
where: short stacking energy: -127.685
Base-Backbone interact. energy: 0.752
local terms energy: -160.394477
where:
bonds (distance) C4'-P energy: -29.393
bonds (distance) P-C4' energy: -34.400
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -38.435
Dist. restrs. and SS energy: 8.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -440.724880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.724880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.506099 (E_RNA)
where:
Base-Base interactions energy: -297.333
where: short stacking energy: -118.449
Base-Backbone interact. energy: -2.003
local terms energy: -149.169729
where:
bonds (distance) C4'-P energy: -25.790
bonds (distance) P-C4' energy: -29.424
flat angles C4'-P-C4' energy: -38.330
flat angles P-C4'-P energy: -20.214
tors. eta vs tors. theta energy: -35.413
Dist. restrs. and SS energy: 7.781 (S_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: 93
Temperature: 1.200000
Total energy: -310.343162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.343162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.803070 (E_RNA)
where:
Base-Base interactions energy: -200.339
where: short stacking energy: -92.584
Base-Backbone interact. energy: 4.072
local terms energy: -120.536304
where:
bonds (distance) C4'-P energy: -24.717
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -27.344
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -21.641
Dist. restrs. and SS energy: 6.460 (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: 10
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -345.227192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.227192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.543777 (E_RNA)
where:
Base-Base interactions energy: -212.792
where: short stacking energy: -96.926
Base-Backbone interact. energy: -0.382
local terms energy: -138.370601
where:
bonds (distance) C4'-P energy: -31.253
bonds (distance) P-C4' energy: -30.209
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -18.221
tors. eta vs tors. theta energy: -27.549
Dist. restrs. and SS energy: 6.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -339.416409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.416409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.297693 (E_RNA)
where:
Base-Base interactions energy: -238.287
where: short stacking energy: -100.610
Base-Backbone interact. energy: 1.440
local terms energy: -112.451087
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -26.471
flat angles C4'-P-C4' energy: -24.333
flat angles P-C4'-P energy: -16.577
tors. eta vs tors. theta energy: -21.518
Dist. restrs. and SS energy: 9.881 (S_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: 93
Temperature: 1.350000
Total energy: -187.723795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.723795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.297308 (E_RNA)
where:
Base-Base interactions energy: -90.628
where: short stacking energy: -51.872
Base-Backbone interact. energy: 0.472
local terms energy: -105.141260
where:
bonds (distance) C4'-P energy: -25.835
bonds (distance) P-C4' energy: -26.600
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -4.512
Dist. restrs. and SS energy: 7.574 (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: 7
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -561.481458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.481458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.330104 (E_RNA)
where:
Base-Base interactions energy: -378.350
where: short stacking energy: -170.107
Base-Backbone interact. energy: -0.122
local terms energy: -188.858037
where:
bonds (distance) C4'-P energy: -31.564
bonds (distance) P-C4' energy: -37.239
flat angles C4'-P-C4' energy: -34.812
flat angles P-C4'-P energy: -28.146
tors. eta vs tors. theta energy: -57.097
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -530.021407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.021407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.205379 (E_RNA)
where:
Base-Base interactions energy: -370.827
where: short stacking energy: -153.780
Base-Backbone interact. energy: -0.189
local terms energy: -165.189275
where:
bonds (distance) C4'-P energy: -28.803
bonds (distance) P-C4' energy: -35.295
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -41.842
Dist. restrs. and SS energy: 6.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -549.186723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.186723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.253105 (E_RNA)
where:
Base-Base interactions energy: -369.020
where: short stacking energy: -167.861
Base-Backbone interact. energy: -0.097
local terms energy: -185.135746
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -36.646
flat angles C4'-P-C4' energy: -36.830
flat angles P-C4'-P energy: -29.933
tors. eta vs tors. theta energy: -55.487
Dist. restrs. and SS energy: 5.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -433.436812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.436812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.946774 (E_RNA)
where:
Base-Base interactions energy: -280.155
where: short stacking energy: -119.467
Base-Backbone interact. energy: -0.790
local terms energy: -158.009673
where:
bonds (distance) C4'-P energy: -31.444
bonds (distance) P-C4' energy: -36.608
flat angles C4'-P-C4' energy: -33.449
flat angles P-C4'-P energy: -26.304
tors. eta vs tors. theta energy: -30.205
Dist. restrs. and SS energy: 5.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -433.050236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.050236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.118464 (E_RNA)
where:
Base-Base interactions energy: -294.107
where: short stacking energy: -130.972
Base-Backbone interact. energy: -0.735
local terms energy: -142.275890
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -29.446
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -25.909
tors. eta vs tors. theta energy: -33.637
Dist. restrs. and SS energy: 4.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -416.935910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.935910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.816115 (E_RNA)
where:
Base-Base interactions energy: -275.326
where: short stacking energy: -111.948
Base-Backbone interact. energy: 0.270
local terms energy: -147.760300
where:
bonds (distance) C4'-P energy: -30.086
bonds (distance) P-C4' energy: -35.688
flat angles C4'-P-C4' energy: -39.994
flat angles P-C4'-P energy: -18.159
tors. eta vs tors. theta energy: -23.835
Dist. restrs. and SS energy: 5.880 (S_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: 94
Temperature: 1.200000
Total energy: -385.420414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.420414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.012044 (E_RNA)
where:
Base-Base interactions energy: -257.142
where: short stacking energy: -119.657
Base-Backbone interact. energy: 0.320
local terms energy: -135.190055
where:
bonds (distance) C4'-P energy: -32.587
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -15.922
tors. eta vs tors. theta energy: -28.722
Dist. restrs. and SS energy: 6.592 (S_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: 94
Temperature: 1.250000
Total energy: -326.227089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.227089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.977213 (E_RNA)
where:
Base-Base interactions energy: -209.379
where: short stacking energy: -90.368
Base-Backbone interact. energy: -0.830
local terms energy: -124.767948
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -25.531
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -22.581
Dist. restrs. and SS energy: 8.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -321.440525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.440525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.351064 (E_RNA)
where:
Base-Base interactions energy: -227.032
where: short stacking energy: -99.083
Base-Backbone interact. energy: 1.018
local terms energy: -105.336893
where:
bonds (distance) C4'-P energy: -20.742
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -21.914
flat angles P-C4'-P energy: -16.318
tors. eta vs tors. theta energy: -19.698
Dist. restrs. and SS energy: 9.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -158.475797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.475797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.851349 (E_RNA)
where:
Base-Base interactions energy: -68.248
where: short stacking energy: -39.853
Base-Backbone interact. energy: -1.380
local terms energy: -95.223475
where:
bonds (distance) C4'-P energy: -31.320
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -19.823
flat angles P-C4'-P energy: -11.890
tors. eta vs tors. theta energy: 0.715
Dist. restrs. and SS energy: 6.376 (S_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: 95
Temperature: 0.900000
Total energy: -549.631008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.631008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.044384 (E_RNA)
where:
Base-Base interactions energy: -365.392
where: short stacking energy: -168.159
Base-Backbone interact. energy: -0.335
local terms energy: -188.317371
where:
bonds (distance) C4'-P energy: -35.858
bonds (distance) P-C4' energy: -35.065
flat angles C4'-P-C4' energy: -37.902
flat angles P-C4'-P energy: -27.580
tors. eta vs tors. theta energy: -51.913
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -552.356650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.356650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.587178 (E_RNA)
where:
Base-Base interactions energy: -369.563
where: short stacking energy: -157.964
Base-Backbone interact. energy: -0.520
local terms energy: -187.504406
where:
bonds (distance) C4'-P energy: -34.975
bonds (distance) P-C4' energy: -32.411
flat angles C4'-P-C4' energy: -41.442
flat angles P-C4'-P energy: -29.088
tors. eta vs tors. theta energy: -49.588
Dist. restrs. and SS energy: 5.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -507.429453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.429453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.553640 (E_RNA)
where:
Base-Base interactions energy: -341.168
where: short stacking energy: -141.382
Base-Backbone interact. energy: -1.444
local terms energy: -170.941476
where:
bonds (distance) C4'-P energy: -29.773
bonds (distance) P-C4' energy: -34.311
flat angles C4'-P-C4' energy: -35.891
flat angles P-C4'-P energy: -26.309
tors. eta vs tors. theta energy: -44.658
Dist. restrs. and SS energy: 6.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -449.359827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.359827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.327930 (E_RNA)
where:
Base-Base interactions energy: -300.952
where: short stacking energy: -137.497
Base-Backbone interact. energy: 4.841
local terms energy: -157.216959
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -35.237
flat angles C4'-P-C4' energy: -40.610
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -33.851
Dist. restrs. and SS energy: 3.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -427.648137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.648137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.184624 (E_RNA)
where:
Base-Base interactions energy: -286.617
where: short stacking energy: -120.248
Base-Backbone interact. energy: -1.237
local terms energy: -147.330327
where:
bonds (distance) C4'-P energy: -28.136
bonds (distance) P-C4' energy: -33.740
flat angles C4'-P-C4' energy: -27.094
flat angles P-C4'-P energy: -24.300
tors. eta vs tors. theta energy: -34.061
Dist. restrs. and SS energy: 7.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -439.577730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.577730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.345534 (E_RNA)
where:
Base-Base interactions energy: -294.549
where: short stacking energy: -134.784
Base-Backbone interact. energy: -0.659
local terms energy: -151.137453
where:
bonds (distance) C4'-P energy: -28.707
bonds (distance) P-C4' energy: -25.663
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -25.215
tors. eta vs tors. theta energy: -37.373
Dist. restrs. and SS energy: 6.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -359.909667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.909667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.123594 (E_RNA)
where:
Base-Base interactions energy: -233.078
where: short stacking energy: -107.583
Base-Backbone interact. energy: 0.072
local terms energy: -134.584955
where:
bonds (distance) C4'-P energy: -22.225
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -29.345
Dist. restrs. and SS energy: 7.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -318.921704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.921704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.547284 (E_RNA)
where:
Base-Base interactions energy: -193.037
where: short stacking energy: -85.558
Base-Backbone interact. energy: -1.353
local terms energy: -131.157896
where:
bonds (distance) C4'-P energy: -25.479
bonds (distance) P-C4' energy: -26.300
flat angles C4'-P-C4' energy: -36.446
flat angles P-C4'-P energy: -21.873
tors. eta vs tors. theta energy: -21.060
Dist. restrs. and SS energy: 6.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -323.250225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.250225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.325918 (E_RNA)
where:
Base-Base interactions energy: -204.369
where: short stacking energy: -84.969
Base-Backbone interact. energy: -1.185
local terms energy: -122.772006
where:
bonds (distance) C4'-P energy: -32.469
bonds (distance) P-C4' energy: -34.988
flat angles C4'-P-C4' energy: -16.012
flat angles P-C4'-P energy: -18.887
tors. eta vs tors. theta energy: -20.415
Dist. restrs. and SS energy: 5.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -181.955129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.955129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.543842 (E_RNA)
where:
Base-Base interactions energy: -107.697
where: short stacking energy: -67.736
Base-Backbone interact. energy: -1.310
local terms energy: -77.536952
where:
bonds (distance) C4'-P energy: -28.244
bonds (distance) P-C4' energy: -21.891
flat angles C4'-P-C4' energy: -19.245
flat angles P-C4'-P energy: -4.802
tors. eta vs tors. theta energy: -3.356
Dist. restrs. and SS energy: 4.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -561.313504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.313504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.231051 (E_RNA)
where:
Base-Base interactions energy: -382.263
where: short stacking energy: -168.994
Base-Backbone interact. energy: 0.281
local terms energy: -186.249534
where:
bonds (distance) C4'-P energy: -32.768
bonds (distance) P-C4' energy: -35.528
flat angles C4'-P-C4' energy: -38.202
flat angles P-C4'-P energy: -27.787
tors. eta vs tors. theta energy: -51.964
Dist. restrs. and SS energy: 6.918 (S_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: 96
Temperature: 0.950000
Total energy: -532.068611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.068611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.150269 (E_RNA)
where:
Base-Base interactions energy: -354.642
where: short stacking energy: -159.018
Base-Backbone interact. energy: -0.104
local terms energy: -183.404593
where:
bonds (distance) C4'-P energy: -34.327
bonds (distance) P-C4' energy: -32.933
flat angles C4'-P-C4' energy: -38.065
flat angles P-C4'-P energy: -26.923
tors. eta vs tors. theta energy: -51.157
Dist. restrs. and SS energy: 6.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -514.067990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.067990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.136092 (E_RNA)
where:
Base-Base interactions energy: -357.086
where: short stacking energy: -149.179
Base-Backbone interact. energy: -0.202
local terms energy: -162.847786
where:
bonds (distance) C4'-P energy: -30.551
bonds (distance) P-C4' energy: -33.074
flat angles C4'-P-C4' energy: -33.518
flat angles P-C4'-P energy: -23.818
tors. eta vs tors. theta energy: -41.886
Dist. restrs. and SS energy: 6.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -456.429505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.429505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.819701 (E_RNA)
where:
Base-Base interactions energy: -309.230
where: short stacking energy: -137.513
Base-Backbone interact. energy: 1.368
local terms energy: -154.957382
where:
bonds (distance) C4'-P energy: -36.499
bonds (distance) P-C4' energy: -31.551
flat angles C4'-P-C4' energy: -26.553
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -38.110
Dist. restrs. and SS energy: 6.390 (S_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: 96
Temperature: 1.100000
Total energy: -435.204047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.204047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.003175 (E_RNA)
where:
Base-Base interactions energy: -286.190
where: short stacking energy: -119.829
Base-Backbone interact. energy: -0.648
local terms energy: -154.165264
where:
bonds (distance) C4'-P energy: -35.437
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -36.118
Dist. restrs. and SS energy: 5.799 (S_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: -422.173782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.173782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.642987 (E_RNA)
where:
Base-Base interactions energy: -282.868
where: short stacking energy: -128.018
Base-Backbone interact. energy: 0.882
local terms energy: -146.656439
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -27.382
tors. eta vs tors. theta energy: -34.113
Dist. restrs. and SS energy: 6.469 (S_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: 96
Temperature: 1.200000
Total energy: -342.690612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.690612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.569865 (E_RNA)
where:
Base-Base interactions energy: -206.306
where: short stacking energy: -91.106
Base-Backbone interact. energy: -0.211
local terms energy: -141.052444
where:
bonds (distance) C4'-P energy: -30.248
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -30.832
flat angles P-C4'-P energy: -18.402
tors. eta vs tors. theta energy: -32.235
Dist. restrs. and SS energy: 4.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -354.178896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.178896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.196676 (E_RNA)
where:
Base-Base interactions energy: -230.202
where: short stacking energy: -94.612
Base-Backbone interact. energy: -0.449
local terms energy: -130.545964
where:
bonds (distance) C4'-P energy: -35.089
bonds (distance) P-C4' energy: -35.854
flat angles C4'-P-C4' energy: -21.386
flat angles P-C4'-P energy: -17.211
tors. eta vs tors. theta energy: -21.006
Dist. restrs. and SS energy: 7.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -339.768497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.768497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.771965 (E_RNA)
where:
Base-Base interactions energy: -232.144
where: short stacking energy: -99.243
Base-Backbone interact. energy: -0.941
local terms energy: -115.686112
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -27.431
flat angles C4'-P-C4' energy: -25.196
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -16.768
Dist. restrs. and SS energy: 9.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -216.051014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.051014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.974636 (E_RNA)
where:
Base-Base interactions energy: -107.214
where: short stacking energy: -59.281
Base-Backbone interact. energy: -0.901
local terms energy: -114.859984
where:
bonds (distance) C4'-P energy: -29.375
bonds (distance) P-C4' energy: -30.848
flat angles C4'-P-C4' energy: -28.215
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -7.757
Dist. restrs. and SS energy: 6.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -571.118564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.118564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.715542 (E_RNA)
where:
Base-Base interactions energy: -389.309
where: short stacking energy: -180.650
Base-Backbone interact. energy: -0.169
local terms energy: -187.237163
where:
bonds (distance) C4'-P energy: -34.987
bonds (distance) P-C4' energy: -36.643
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -25.966
tors. eta vs tors. theta energy: -56.547
Dist. restrs. and SS energy: 5.597 (S_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: 97
Temperature: 0.950000
Total energy: -531.633436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.633436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.631685 (E_RNA)
where:
Base-Base interactions energy: -358.365
where: short stacking energy: -162.181
Base-Backbone interact. energy: -0.044
local terms energy: -180.315247
where:
bonds (distance) C4'-P energy: -31.123
bonds (distance) P-C4' energy: -35.807
flat angles C4'-P-C4' energy: -37.013
flat angles P-C4'-P energy: -24.466
tors. eta vs tors. theta energy: -51.907
Dist. restrs. and SS energy: 5.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -510.152638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.152638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.715293 (E_RNA)
where:
Base-Base interactions energy: -355.184
where: short stacking energy: -145.534
Base-Backbone interact. energy: -0.425
local terms energy: -160.105901
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -32.277
flat angles C4'-P-C4' energy: -34.341
flat angles P-C4'-P energy: -24.576
tors. eta vs tors. theta energy: -39.661
Dist. restrs. and SS energy: 5.563 (S_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: 97
Temperature: 1.050000
Total energy: -459.562910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.562910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.649673 (E_RNA)
where:
Base-Base interactions energy: -301.969
where: short stacking energy: -137.429
Base-Backbone interact. energy: -0.253
local terms energy: -162.427727
where:
bonds (distance) C4'-P energy: -35.516
bonds (distance) P-C4' energy: -35.767
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -19.947
tors. eta vs tors. theta energy: -39.407
Dist. restrs. and SS energy: 5.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -435.925181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.925181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.249857 (E_RNA)
where:
Base-Base interactions energy: -298.566
where: short stacking energy: -129.321
Base-Backbone interact. energy: 2.276
local terms energy: -146.959084
where:
bonds (distance) C4'-P energy: -24.290
bonds (distance) P-C4' energy: -31.848
flat angles C4'-P-C4' energy: -30.581
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -35.900
Dist. restrs. and SS energy: 7.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -427.067102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.067102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.690144 (E_RNA)
where:
Base-Base interactions energy: -276.119
where: short stacking energy: -132.462
Base-Backbone interact. energy: -0.927
local terms energy: -156.644228
where:
bonds (distance) C4'-P energy: -33.270
bonds (distance) P-C4' energy: -31.752
flat angles C4'-P-C4' energy: -30.848
flat angles P-C4'-P energy: -25.940
tors. eta vs tors. theta energy: -34.834
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -332.050435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.050435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.432159 (E_RNA)
where:
Base-Base interactions energy: -203.482
where: short stacking energy: -99.559
Base-Backbone interact. energy: 2.341
local terms energy: -136.291426
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -38.815
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -17.619
tors. eta vs tors. theta energy: -20.875
Dist. restrs. and SS energy: 5.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -343.385581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.385581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.751333 (E_RNA)
where:
Base-Base interactions energy: -212.868
where: short stacking energy: -98.903
Base-Backbone interact. energy: -0.753
local terms energy: -137.130094
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -32.856
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -12.724
tors. eta vs tors. theta energy: -29.719
Dist. restrs. and SS energy: 7.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -332.707674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.707674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.504699 (E_RNA)
where:
Base-Base interactions energy: -204.756
where: short stacking energy: -97.986
Base-Backbone interact. energy: -1.390
local terms energy: -133.358295
where:
bonds (distance) C4'-P energy: -30.890
bonds (distance) P-C4' energy: -34.132
flat angles C4'-P-C4' energy: -27.326
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -24.778
Dist. restrs. and SS energy: 6.797 (S_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: 97
Temperature: 1.350000
Total energy: -191.514015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.514015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.384685 (E_RNA)
where:
Base-Base interactions energy: -105.363
where: short stacking energy: -46.395
Base-Backbone interact. energy: 1.215
local terms energy: -98.236726
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -30.896
flat angles C4'-P-C4' energy: -17.960
flat angles P-C4'-P energy: -12.844
tors. eta vs tors. theta energy: -7.994
Dist. restrs. and SS energy: 10.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -566.175131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.175131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.533521 (E_RNA)
where:
Base-Base interactions energy: -392.143
where: short stacking energy: -175.657
Base-Backbone interact. energy: -0.093
local terms energy: -180.740998
where:
bonds (distance) C4'-P energy: -28.289
bonds (distance) P-C4' energy: -34.809
flat angles C4'-P-C4' energy: -39.339
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -54.347
Dist. restrs. and SS energy: 5.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -558.136052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.136052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.169838 (E_RNA)
where:
Base-Base interactions energy: -376.557
where: short stacking energy: -172.036
Base-Backbone interact. energy: -0.621
local terms energy: -186.992172
where:
bonds (distance) C4'-P energy: -34.403
bonds (distance) P-C4' energy: -34.240
flat angles C4'-P-C4' energy: -37.358
flat angles P-C4'-P energy: -27.062
tors. eta vs tors. theta energy: -53.930
Dist. restrs. and SS energy: 6.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -504.460683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.460683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.348555 (E_RNA)
where:
Base-Base interactions energy: -342.435
where: short stacking energy: -149.556
Base-Backbone interact. energy: -0.705
local terms energy: -169.208783
where:
bonds (distance) C4'-P energy: -35.368
bonds (distance) P-C4' energy: -32.671
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -44.674
Dist. restrs. and SS energy: 7.888 (S_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: 98
Temperature: 1.050000
Total energy: -444.182950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.182950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.094535 (E_RNA)
where:
Base-Base interactions energy: -291.054
where: short stacking energy: -141.507
Base-Backbone interact. energy: -0.188
local terms energy: -158.852391
where:
bonds (distance) C4'-P energy: -28.924
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -35.134
flat angles P-C4'-P energy: -30.697
tors. eta vs tors. theta energy: -36.836
Dist. restrs. and SS energy: 5.912 (S_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: 98
Temperature: 1.100000
Total energy: -436.243807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.243807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.654003 (E_RNA)
where:
Base-Base interactions energy: -291.483
where: short stacking energy: -133.886
Base-Backbone interact. energy: -0.408
local terms energy: -155.061395
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -33.278
flat angles C4'-P-C4' energy: -34.064
flat angles P-C4'-P energy: -19.289
tors. eta vs tors. theta energy: -38.229
Dist. restrs. and SS energy: 10.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -409.222137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.222137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.825035 (E_RNA)
where:
Base-Base interactions energy: -269.417
where: short stacking energy: -112.168
Base-Backbone interact. energy: -0.460
local terms energy: -146.096687
where:
bonds (distance) C4'-P energy: -34.996
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -35.126
flat angles P-C4'-P energy: -19.303
tors. eta vs tors. theta energy: -29.726
Dist. restrs. and SS energy: 5.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -347.447234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.447234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.356092 (E_RNA)
where:
Base-Base interactions energy: -217.793
where: short stacking energy: -107.257
Base-Backbone interact. energy: -1.076
local terms energy: -134.486866
where:
bonds (distance) C4'-P energy: -16.539
bonds (distance) P-C4' energy: -31.270
flat angles C4'-P-C4' energy: -37.782
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -27.745
Dist. restrs. and SS energy: 5.909 (S_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: -310.132047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.132047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.477897 (E_RNA)
where:
Base-Base interactions energy: -194.272
where: short stacking energy: -89.025
Base-Backbone interact. energy: -0.483
local terms energy: -120.722517
where:
bonds (distance) C4'-P energy: -30.034
bonds (distance) P-C4' energy: -32.709
flat angles C4'-P-C4' energy: -32.312
flat angles P-C4'-P energy: -14.570
tors. eta vs tors. theta energy: -11.096
Dist. restrs. and SS energy: 5.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -320.784036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.784036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.150936 (E_RNA)
where:
Base-Base interactions energy: -197.634
where: short stacking energy: -90.674
Base-Backbone interact. energy: 0.860
local terms energy: -129.377644
where:
bonds (distance) C4'-P energy: -33.415
bonds (distance) P-C4' energy: -27.940
flat angles C4'-P-C4' energy: -28.368
flat angles P-C4'-P energy: -18.930
tors. eta vs tors. theta energy: -20.725
Dist. restrs. and SS energy: 5.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -190.100090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.100090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.712538 (E_RNA)
where:
Base-Base interactions energy: -118.231
where: short stacking energy: -49.564
Base-Backbone interact. energy: 0.003
local terms energy: -84.603455
where:
bonds (distance) C4'-P energy: -15.110
bonds (distance) P-C4' energy: -25.585
flat angles C4'-P-C4' energy: -23.621
flat angles P-C4'-P energy: -20.807
tors. eta vs tors. theta energy: 0.520
Dist. restrs. and SS energy: 10.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -547.707799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.707799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.789989 (E_RNA)
where:
Base-Base interactions energy: -370.881
where: short stacking energy: -161.828
Base-Backbone interact. energy: -0.113
local terms energy: -181.795960
where:
bonds (distance) C4'-P energy: -31.075
bonds (distance) P-C4' energy: -34.286
flat angles C4'-P-C4' energy: -37.550
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -55.512
Dist. restrs. and SS energy: 5.082 (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: 8
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -548.111677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.111677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.684074 (E_RNA)
where:
Base-Base interactions energy: -373.846
where: short stacking energy: -157.905
Base-Backbone interact. energy: -0.099
local terms energy: -179.739162
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -38.057
flat angles C4'-P-C4' energy: -36.449
flat angles P-C4'-P energy: -27.664
tors. eta vs tors. theta energy: -51.870
Dist. restrs. and SS energy: 5.572 (S_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: 99
Temperature: 1.000000
Total energy: -524.138788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.138788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.647213 (E_RNA)
where:
Base-Base interactions energy: -375.861
where: short stacking energy: -156.048
Base-Backbone interact. energy: -0.707
local terms energy: -153.079477
where:
bonds (distance) C4'-P energy: -23.595
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -33.904
flat angles P-C4'-P energy: -18.520
tors. eta vs tors. theta energy: -46.006
Dist. restrs. and SS energy: 5.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -445.985342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.985342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.539821 (E_RNA)
where:
Base-Base interactions energy: -289.460
where: short stacking energy: -133.700
Base-Backbone interact. energy: -1.158
local terms energy: -161.921558
where:
bonds (distance) C4'-P energy: -33.903
bonds (distance) P-C4' energy: -33.447
flat angles C4'-P-C4' energy: -30.527
flat angles P-C4'-P energy: -26.524
tors. eta vs tors. theta energy: -37.521
Dist. restrs. and SS energy: 6.554 (S_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: 99
Temperature: 1.100000
Total energy: -450.563041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.563041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.106443 (E_RNA)
where:
Base-Base interactions energy: -304.763
where: short stacking energy: -127.244
Base-Backbone interact. energy: -0.374
local terms energy: -154.969598
where:
bonds (distance) C4'-P energy: -30.222
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -34.984
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -36.370
Dist. restrs. and SS energy: 9.543 (S_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: -433.871208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.871208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.707700 (E_RNA)
where:
Base-Base interactions energy: -299.539
where: short stacking energy: -122.557
Base-Backbone interact. energy: -1.530
local terms energy: -138.638766
where:
bonds (distance) C4'-P energy: -25.629
bonds (distance) P-C4' energy: -31.062
flat angles C4'-P-C4' energy: -27.274
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -34.800
Dist. restrs. and SS energy: 5.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -359.417272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.417272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.388008 (E_RNA)
where:
Base-Base interactions energy: -241.762
where: short stacking energy: -104.349
Base-Backbone interact. energy: -0.848
local terms energy: -124.542555
where:
bonds (distance) C4'-P energy: -13.958
bonds (distance) P-C4' energy: -26.735
flat angles C4'-P-C4' energy: -28.643
flat angles P-C4'-P energy: -25.449
tors. eta vs tors. theta energy: -29.758
Dist. restrs. and SS energy: 6.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -331.984264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.984264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.328756 (E_RNA)
where:
Base-Base interactions energy: -203.630
where: short stacking energy: -101.429
Base-Backbone interact. energy: -0.602
local terms energy: -133.096672
where:
bonds (distance) C4'-P energy: -25.763
bonds (distance) P-C4' energy: -34.226
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -26.021
tors. eta vs tors. theta energy: -19.714
Dist. restrs. and SS energy: 5.344 (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: 9
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -271.513002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.513002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.984817 (E_RNA)
where:
Base-Base interactions energy: -160.437
where: short stacking energy: -80.401
Base-Backbone interact. energy: -0.753
local terms energy: -120.793835
where:
bonds (distance) C4'-P energy: -28.700
bonds (distance) P-C4' energy: -34.315
flat angles C4'-P-C4' energy: -25.440
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -10.788
Dist. restrs. and SS energy: 10.472 (S_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: 99
Temperature: 1.350000
Total energy: -211.449563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.449563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.194884 (E_RNA)
where:
Base-Base interactions energy: -121.769
where: short stacking energy: -67.882
Base-Backbone interact. energy: 1.268
local terms energy: -97.694603
where:
bonds (distance) C4'-P energy: -23.783
bonds (distance) P-C4' energy: -31.650
flat angles C4'-P-C4' energy: -15.650
flat angles P-C4'-P energy: -15.734
tors. eta vs tors. theta energy: -10.878
Dist. restrs. and SS energy: 6.745 (S_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: 100
Temperature: 0.900000
Total energy: -543.849552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.849552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.234031 (E_RNA)
where:
Base-Base interactions energy: -371.981
where: short stacking energy: -165.582
Base-Backbone interact. energy: 1.383
local terms energy: -179.635793
where:
bonds (distance) C4'-P energy: -32.504
bonds (distance) P-C4' energy: -35.801
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -26.028
tors. eta vs tors. theta energy: -51.581
Dist. restrs. and SS energy: 6.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -560.569097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.569097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.128850 (E_RNA)
where:
Base-Base interactions energy: -378.562
where: short stacking energy: -168.756
Base-Backbone interact. energy: -0.076
local terms energy: -189.490735
where:
bonds (distance) C4'-P energy: -33.922
bonds (distance) P-C4' energy: -37.218
flat angles C4'-P-C4' energy: -37.701
flat angles P-C4'-P energy: -24.660
tors. eta vs tors. theta energy: -55.990
Dist. restrs. and SS energy: 7.560 (S_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: 100
Temperature: 1.000000
Total energy: -523.895710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.895710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.903502 (E_RNA)
where:
Base-Base interactions energy: -360.646
where: short stacking energy: -156.660
Base-Backbone interact. energy: 0.767
local terms energy: -170.024698
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -36.318
flat angles C4'-P-C4' energy: -34.659
flat angles P-C4'-P energy: -28.424
tors. eta vs tors. theta energy: -42.194
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -460.685762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.685762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.041109 (E_RNA)
where:
Base-Base interactions energy: -313.783
where: short stacking energy: -141.699
Base-Backbone interact. energy: -1.296
local terms energy: -150.961214
where:
bonds (distance) C4'-P energy: -20.468
bonds (distance) P-C4' energy: -31.832
flat angles C4'-P-C4' energy: -38.792
flat angles P-C4'-P energy: -26.242
tors. eta vs tors. theta energy: -33.627
Dist. restrs. and SS energy: 5.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -461.368474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.368474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.205166 (E_RNA)
where:
Base-Base interactions energy: -317.198
where: short stacking energy: -123.486
Base-Backbone interact. energy: 0.758
local terms energy: -149.765319
where:
bonds (distance) C4'-P energy: -30.454
bonds (distance) P-C4' energy: -35.575
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -37.460
Dist. restrs. and SS energy: 4.837 (S_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: 100
Temperature: 1.150000
Total energy: -429.214182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.214182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.353128 (E_RNA)
where:
Base-Base interactions energy: -288.584
where: short stacking energy: -128.285
Base-Backbone interact. energy: -0.245
local terms energy: -147.524459
where:
bonds (distance) C4'-P energy: -29.255
bonds (distance) P-C4' energy: -35.014
flat angles C4'-P-C4' energy: -27.511
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -32.177
Dist. restrs. and SS energy: 7.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -361.712705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.712705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.048347 (E_RNA)
where:
Base-Base interactions energy: -225.951
where: short stacking energy: -116.307
Base-Backbone interact. energy: -0.032
local terms energy: -142.065190
where:
bonds (distance) C4'-P energy: -29.631
bonds (distance) P-C4' energy: -32.774
flat angles C4'-P-C4' energy: -25.285
flat angles P-C4'-P energy: -22.853
tors. eta vs tors. theta energy: -31.522
Dist. restrs. and SS energy: 6.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -357.163762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.163762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.121375 (E_RNA)
where:
Base-Base interactions energy: -229.333
where: short stacking energy: -105.578
Base-Backbone interact. energy: -1.397
local terms energy: -133.391312
where:
bonds (distance) C4'-P energy: -32.570
bonds (distance) P-C4' energy: -30.647
flat angles C4'-P-C4' energy: -24.548
flat angles P-C4'-P energy: -16.204
tors. eta vs tors. theta energy: -29.423
Dist. restrs. and SS energy: 6.958 (S_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: 100
Temperature: 1.300000
Total energy: -285.296884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.296884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.231472 (E_RNA)
where:
Base-Base interactions energy: -179.209
where: short stacking energy: -83.896
Base-Backbone interact. energy: -0.317
local terms energy: -111.705274
where:
bonds (distance) C4'-P energy: -23.641
bonds (distance) P-C4' energy: -28.738
flat angles C4'-P-C4' energy: -25.969
flat angles P-C4'-P energy: -16.841
tors. eta vs tors. theta energy: -16.516
Dist. restrs. and SS energy: 5.935 (S_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: 100
Temperature: 1.350000
Total energy: -197.829801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.829801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.320209 (E_RNA)
where:
Base-Base interactions energy: -101.078
where: short stacking energy: -62.946
Base-Backbone interact. energy: -0.489
local terms energy: -102.752921
where:
bonds (distance) C4'-P energy: -34.365
bonds (distance) P-C4' energy: -21.392
flat angles C4'-P-C4' energy: -23.663
flat angles P-C4'-P energy: -20.185
tors. eta vs tors. theta energy: -3.148
Dist. restrs. and SS energy: 6.490 (S_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: 101
Temperature: 0.900000
Total energy: -556.198711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.198711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.816142 (E_RNA)
where:
Base-Base interactions energy: -375.400
where: short stacking energy: -167.800
Base-Backbone interact. energy: -0.028
local terms energy: -186.387396
where:
bonds (distance) C4'-P energy: -35.902
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -39.914
flat angles P-C4'-P energy: -27.286
tors. eta vs tors. theta energy: -54.759
Dist. restrs. and SS energy: 5.617 (S_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: 101
Temperature: 0.950000
Total energy: -545.524001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.524001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.945466 (E_RNA)
where:
Base-Base interactions energy: -379.348
where: short stacking energy: -157.226
Base-Backbone interact. energy: -0.313
local terms energy: -172.284133
where:
bonds (distance) C4'-P energy: -30.253
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -42.841
flat angles P-C4'-P energy: -19.087
tors. eta vs tors. theta energy: -52.693
Dist. restrs. and SS energy: 6.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -524.011760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.011760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.849585 (E_RNA)
where:
Base-Base interactions energy: -355.507
where: short stacking energy: -154.423
Base-Backbone interact. energy: -0.180
local terms energy: -175.162567
where:
bonds (distance) C4'-P energy: -30.854
bonds (distance) P-C4' energy: -37.226
flat angles C4'-P-C4' energy: -38.419
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -46.585
Dist. restrs. and SS energy: 6.838 (S_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: 101
Temperature: 1.050000
Total energy: -447.650055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.650055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.788137 (E_RNA)
where:
Base-Base interactions energy: -300.922
where: short stacking energy: -150.211
Base-Backbone interact. energy: -1.752
local terms energy: -151.114463
where:
bonds (distance) C4'-P energy: -26.187
bonds (distance) P-C4' energy: -27.617
flat angles C4'-P-C4' energy: -34.628
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -43.504
Dist. restrs. and SS energy: 6.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -472.772169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.772169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.783197 (E_RNA)
where:
Base-Base interactions energy: -335.501
where: short stacking energy: -146.701
Base-Backbone interact. energy: -0.690
local terms energy: -144.815718
where:
bonds (distance) C4'-P energy: -16.559
bonds (distance) P-C4' energy: -35.509
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -42.963
Dist. restrs. and SS energy: 8.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -368.143231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.143231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.569478 (E_RNA)
where:
Base-Base interactions energy: -237.667
where: short stacking energy: -115.082
Base-Backbone interact. energy: 0.919
local terms energy: -137.821686
where:
bonds (distance) C4'-P energy: -34.018
bonds (distance) P-C4' energy: -30.029
flat angles C4'-P-C4' energy: -28.174
flat angles P-C4'-P energy: -15.162
tors. eta vs tors. theta energy: -30.438
Dist. restrs. and SS energy: 6.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -418.941137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.941137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.353298 (E_RNA)
where:
Base-Base interactions energy: -285.823
where: short stacking energy: -125.229
Base-Backbone interact. energy: -0.537
local terms energy: -140.993088
where:
bonds (distance) C4'-P energy: -17.154
bonds (distance) P-C4' energy: -35.785
flat angles C4'-P-C4' energy: -33.985
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -32.487
Dist. restrs. and SS energy: 8.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -353.191843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.191843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.960261 (E_RNA)
where:
Base-Base interactions energy: -217.455
where: short stacking energy: -105.548
Base-Backbone interact. energy: -0.303
local terms energy: -141.202222
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -32.280
flat angles C4'-P-C4' energy: -19.821
flat angles P-C4'-P energy: -31.278
tors. eta vs tors. theta energy: -29.849
Dist. restrs. and SS energy: 5.768 (S_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: -346.087880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.087880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.426766 (E_RNA)
where:
Base-Base interactions energy: -233.120
where: short stacking energy: -108.457
Base-Backbone interact. energy: -0.878
local terms energy: -117.429001
where:
bonds (distance) C4'-P energy: -22.922
bonds (distance) P-C4' energy: -39.983
flat angles C4'-P-C4' energy: -23.975
flat angles P-C4'-P energy: -9.589
tors. eta vs tors. theta energy: -20.960
Dist. restrs. and SS energy: 5.339 (S_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: 101
Temperature: 1.350000
Total energy: -212.732168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.732168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.857792 (E_RNA)
where:
Base-Base interactions energy: -115.646
where: short stacking energy: -63.272
Base-Backbone interact. energy: -0.329
local terms energy: -102.882617
where:
bonds (distance) C4'-P energy: -27.011
bonds (distance) P-C4' energy: -33.348
flat angles C4'-P-C4' energy: -23.632
flat angles P-C4'-P energy: -12.106
tors. eta vs tors. theta energy: -6.786
Dist. restrs. and SS energy: 6.126 (S_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: 102
Temperature: 0.900000
Total energy: -561.945659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.945659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.073195 (E_RNA)
where:
Base-Base interactions energy: -383.932
where: short stacking energy: -151.904
Base-Backbone interact. energy: -0.653
local terms energy: -183.488177
where:
bonds (distance) C4'-P energy: -37.949
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -38.827
flat angles P-C4'-P energy: -27.217
tors. eta vs tors. theta energy: -48.496
Dist. restrs. and SS energy: 6.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -551.402899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.402899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.301665 (E_RNA)
where:
Base-Base interactions energy: -373.959
where: short stacking energy: -163.881
Base-Backbone interact. energy: -0.229
local terms energy: -183.113607
where:
bonds (distance) C4'-P energy: -31.550
bonds (distance) P-C4' energy: -36.803
flat angles C4'-P-C4' energy: -36.297
flat angles P-C4'-P energy: -25.470
tors. eta vs tors. theta energy: -52.993
Dist. restrs. and SS energy: 5.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -533.809717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.809717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.051459 (E_RNA)
where:
Base-Base interactions energy: -351.318
where: short stacking energy: -166.448
Base-Backbone interact. energy: -0.001
local terms energy: -187.732199
where:
bonds (distance) C4'-P energy: -38.164
bonds (distance) P-C4' energy: -34.363
flat angles C4'-P-C4' energy: -35.396
flat angles P-C4'-P energy: -25.639
tors. eta vs tors. theta energy: -54.172
Dist. restrs. and SS energy: 5.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -458.691998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.691998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.547190 (E_RNA)
where:
Base-Base interactions energy: -292.036
where: short stacking energy: -151.471
Base-Backbone interact. energy: -1.709
local terms energy: -170.802425
where:
bonds (distance) C4'-P energy: -32.340
bonds (distance) P-C4' energy: -35.512
flat angles C4'-P-C4' energy: -33.740
flat angles P-C4'-P energy: -28.926
tors. eta vs tors. theta energy: -40.285
Dist. restrs. and SS energy: 5.855 (S_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: 102
Temperature: 1.100000
Total energy: -447.239985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.239985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.605117 (E_RNA)
where:
Base-Base interactions energy: -294.084
where: short stacking energy: -129.353
Base-Backbone interact. energy: 0.481
local terms energy: -159.002540
where:
bonds (distance) C4'-P energy: -27.229
bonds (distance) P-C4' energy: -30.912
flat angles C4'-P-C4' energy: -34.856
flat angles P-C4'-P energy: -27.055
tors. eta vs tors. theta energy: -38.950
Dist. restrs. and SS energy: 5.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -408.567051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.567051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.952514 (E_RNA)
where:
Base-Base interactions energy: -268.425
where: short stacking energy: -124.927
Base-Backbone interact. energy: -0.048
local terms energy: -145.479834
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -36.912
flat angles P-C4'-P energy: -19.747
tors. eta vs tors. theta energy: -31.174
Dist. restrs. and SS energy: 5.385 (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: 9
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -376.523454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.523454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.117372 (E_RNA)
where:
Base-Base interactions energy: -237.046
where: short stacking energy: -116.426
Base-Backbone interact. energy: 0.038
local terms energy: -144.109020
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -28.749
Dist. restrs. and SS energy: 4.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -402.803240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.803240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.635806 (E_RNA)
where:
Base-Base interactions energy: -270.788
where: short stacking energy: -114.182
Base-Backbone interact. energy: -3.402
local terms energy: -136.445184
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -29.360
flat angles C4'-P-C4' energy: -30.285
flat angles P-C4'-P energy: -17.695
tors. eta vs tors. theta energy: -30.899
Dist. restrs. and SS energy: 7.833 (S_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: 102
Temperature: 1.300000
Total energy: -244.722723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.722723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.764006 (E_RNA)
where:
Base-Base interactions energy: -132.661
where: short stacking energy: -77.547
Base-Backbone interact. energy: -0.524
local terms energy: -118.579636
where:
bonds (distance) C4'-P energy: -22.511
bonds (distance) P-C4' energy: -34.021
flat angles C4'-P-C4' energy: -25.990
flat angles P-C4'-P energy: -16.862
tors. eta vs tors. theta energy: -19.196
Dist. restrs. and SS energy: 7.041 (S_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: 102
Temperature: 1.350000
Total energy: -257.564525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.564525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.020879 (E_RNA)
where:
Base-Base interactions energy: -156.875
where: short stacking energy: -86.979
Base-Backbone interact. energy: 0.335
local terms energy: -113.481193
where:
bonds (distance) C4'-P energy: -24.436
bonds (distance) P-C4' energy: -16.488
flat angles C4'-P-C4' energy: -24.662
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -25.836
Dist. restrs. and SS energy: 12.456 (S_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: 103
Temperature: 0.900000
Total energy: -571.164751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.164751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.032304 (E_RNA)
where:
Base-Base interactions energy: -394.534
where: short stacking energy: -167.295
Base-Backbone interact. energy: -0.441
local terms energy: -182.057622
where:
bonds (distance) C4'-P energy: -29.440
bonds (distance) P-C4' energy: -36.758
flat angles C4'-P-C4' energy: -34.377
flat angles P-C4'-P energy: -32.678
tors. eta vs tors. theta energy: -48.804
Dist. restrs. and SS energy: 5.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -545.758008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.758008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.244586 (E_RNA)
where:
Base-Base interactions energy: -367.233
where: short stacking energy: -169.928
Base-Backbone interact. energy: -0.906
local terms energy: -184.105455
where:
bonds (distance) C4'-P energy: -33.062
bonds (distance) P-C4' energy: -33.155
flat angles C4'-P-C4' energy: -36.664
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -58.761
Dist. restrs. and SS energy: 6.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -544.408253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.408253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.746031 (E_RNA)
where:
Base-Base interactions energy: -375.014
where: short stacking energy: -161.689
Base-Backbone interact. energy: -0.181
local terms energy: -174.550873
where:
bonds (distance) C4'-P energy: -36.871
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -33.406
flat angles P-C4'-P energy: -26.806
tors. eta vs tors. theta energy: -47.467
Dist. restrs. and SS energy: 5.338 (S_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: 103
Temperature: 1.050000
Total energy: -452.595278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.595278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.219639 (E_RNA)
where:
Base-Base interactions energy: -287.629
where: short stacking energy: -143.167
Base-Backbone interact. energy: -1.882
local terms energy: -169.708576
where:
bonds (distance) C4'-P energy: -34.337
bonds (distance) P-C4' energy: -32.418
flat angles C4'-P-C4' energy: -38.829
flat angles P-C4'-P energy: -24.065
tors. eta vs tors. theta energy: -40.060
Dist. restrs. and SS energy: 6.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -413.678935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.678935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.325531 (E_RNA)
where:
Base-Base interactions energy: -303.066
where: short stacking energy: -119.684
Base-Backbone interact. energy: -0.512
local terms energy: -118.279113
where:
bonds (distance) C4'-P energy: -25.122
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -30.716
flat angles P-C4'-P energy: -11.429
tors. eta vs tors. theta energy: -24.315
Dist. restrs. and SS energy: 6.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -368.521407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.521407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.525885 (E_RNA)
where:
Base-Base interactions energy: -237.454
where: short stacking energy: -115.875
Base-Backbone interact. energy: -0.220
local terms energy: -136.851417
where:
bonds (distance) C4'-P energy: -24.381
bonds (distance) P-C4' energy: -34.350
flat angles C4'-P-C4' energy: -24.331
flat angles P-C4'-P energy: -21.090
tors. eta vs tors. theta energy: -32.699
Dist. restrs. and SS energy: 6.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -390.331187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.331187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.857148 (E_RNA)
where:
Base-Base interactions energy: -249.455
where: short stacking energy: -134.261
Base-Backbone interact. energy: -0.055
local terms energy: -147.347284
where:
bonds (distance) C4'-P energy: -27.010
bonds (distance) P-C4' energy: -26.388
flat angles C4'-P-C4' energy: -31.552
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -40.163
Dist. restrs. and SS energy: 6.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -380.554813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.554813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.462306 (E_RNA)
where:
Base-Base interactions energy: -255.460
where: short stacking energy: -120.710
Base-Backbone interact. energy: -0.576
local terms energy: -132.425822
where:
bonds (distance) C4'-P energy: -24.147
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -26.335
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -29.741
Dist. restrs. and SS energy: 7.907 (S_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: 103
Temperature: 1.300000
Total energy: -245.687395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.687395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.901365 (E_RNA)
where:
Base-Base interactions energy: -135.688
where: short stacking energy: -90.213
Base-Backbone interact. energy: 5.400
local terms energy: -123.613042
where:
bonds (distance) C4'-P energy: -28.708
bonds (distance) P-C4' energy: -34.305
flat angles C4'-P-C4' energy: -28.719
flat angles P-C4'-P energy: -13.479
tors. eta vs tors. theta energy: -18.402
Dist. restrs. and SS energy: 8.214 (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: 1
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -228.646180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.646180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.647590 (E_RNA)
where:
Base-Base interactions energy: -132.335
where: short stacking energy: -51.370
Base-Backbone interact. energy: -0.530
local terms energy: -104.782209
where:
bonds (distance) C4'-P energy: -29.249
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -22.828
flat angles P-C4'-P energy: -14.173
tors. eta vs tors. theta energy: -13.583
Dist. restrs. and SS energy: 9.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -564.256431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.256431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.032445 (E_RNA)
where:
Base-Base interactions energy: -374.835
where: short stacking energy: -166.797
Base-Backbone interact. energy: -0.061
local terms energy: -195.136448
where:
bonds (distance) C4'-P energy: -33.912
bonds (distance) P-C4' energy: -38.046
flat angles C4'-P-C4' energy: -41.893
flat angles P-C4'-P energy: -24.627
tors. eta vs tors. theta energy: -56.658
Dist. restrs. and SS energy: 5.776 (S_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: 104
Temperature: 0.950000
Total energy: -554.137821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.137821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.606786 (E_RNA)
where:
Base-Base interactions energy: -385.612
where: short stacking energy: -153.331
Base-Backbone interact. energy: -0.609
local terms energy: -174.385568
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -35.943
flat angles C4'-P-C4' energy: -36.251
flat angles P-C4'-P energy: -25.256
tors. eta vs tors. theta energy: -46.358
Dist. restrs. and SS energy: 6.469 (S_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: 104
Temperature: 1.000000
Total energy: -537.317474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.317474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.235747 (E_RNA)
where:
Base-Base interactions energy: -363.765
where: short stacking energy: -158.192
Base-Backbone interact. energy: 1.338
local terms energy: -181.808054
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -31.193
flat angles C4'-P-C4' energy: -37.278
flat angles P-C4'-P energy: -30.161
tors. eta vs tors. theta energy: -54.635
Dist. restrs. and SS energy: 6.918 (S_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: 104
Temperature: 1.050000
Total energy: -448.620753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.620753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.009380 (E_RNA)
where:
Base-Base interactions energy: -316.841
where: short stacking energy: -144.408
Base-Backbone interact. energy: -0.537
local terms energy: -137.631748
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -29.897
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -14.617
tors. eta vs tors. theta energy: -38.920
Dist. restrs. and SS energy: 6.389 (S_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: 104
Temperature: 1.100000
Total energy: -435.128714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.128714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.813889 (E_RNA)
where:
Base-Base interactions energy: -299.833
where: short stacking energy: -130.150
Base-Backbone interact. energy: -0.969
local terms energy: -142.618654
where:
bonds (distance) C4'-P energy: -31.811
bonds (distance) P-C4' energy: -28.218
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -15.301
tors. eta vs tors. theta energy: -37.272
Dist. restrs. and SS energy: 6.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -363.309454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.309454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.589593 (E_RNA)
where:
Base-Base interactions energy: -240.693
where: short stacking energy: -114.365
Base-Backbone interact. energy: -0.169
local terms energy: -128.727912
where:
bonds (distance) C4'-P energy: -24.980
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -28.435
flat angles P-C4'-P energy: -17.410
tors. eta vs tors. theta energy: -28.167
Dist. restrs. and SS energy: 6.280 (S_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: 104
Temperature: 1.200000
Total energy: -422.272927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.272927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.947911 (E_RNA)
where:
Base-Base interactions energy: -296.867
where: short stacking energy: -129.227
Base-Backbone interact. energy: -0.263
local terms energy: -134.818584
where:
bonds (distance) C4'-P energy: -23.091
bonds (distance) P-C4' energy: -29.223
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -19.342
tors. eta vs tors. theta energy: -36.844
Dist. restrs. and SS energy: 9.675 (S_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: 104
Temperature: 1.250000
Total energy: -377.048199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.048199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.185405 (E_RNA)
where:
Base-Base interactions energy: -226.777
where: short stacking energy: -112.240
Base-Backbone interact. energy: -0.132
local terms energy: -155.384132
where:
bonds (distance) C4'-P energy: -30.690
bonds (distance) P-C4' energy: -26.087
flat angles C4'-P-C4' energy: -37.076
flat angles P-C4'-P energy: -27.415
tors. eta vs tors. theta energy: -34.117
Dist. restrs. and SS energy: 5.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -235.485053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.485053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.049654 (E_RNA)
where:
Base-Base interactions energy: -134.744
where: short stacking energy: -71.723
Base-Backbone interact. energy: -0.438
local terms energy: -109.867473
where:
bonds (distance) C4'-P energy: -21.889
bonds (distance) P-C4' energy: -35.262
flat angles C4'-P-C4' energy: -22.575
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -16.474
Dist. restrs. and SS energy: 9.565 (S_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: 104
Temperature: 1.350000
Total energy: -144.622603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.622603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.633301 (E_RNA)
where:
Base-Base interactions energy: -55.415
where: short stacking energy: -38.220
Base-Backbone interact. energy: 3.101
local terms energy: -105.319549
where:
bonds (distance) C4'-P energy: -24.244
bonds (distance) P-C4' energy: -39.408
flat angles C4'-P-C4' energy: -25.098
flat angles P-C4'-P energy: -14.232
tors. eta vs tors. theta energy: -2.337
Dist. restrs. and SS energy: 13.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -555.550759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.550759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.929001 (E_RNA)
where:
Base-Base interactions energy: -368.702
where: short stacking energy: -165.461
Base-Backbone interact. energy: -1.447
local terms energy: -190.779658
where:
bonds (distance) C4'-P energy: -35.006
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -40.075
flat angles P-C4'-P energy: -25.845
tors. eta vs tors. theta energy: -55.927
Dist. restrs. and SS energy: 5.378 (S_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: 105
Temperature: 0.950000
Total energy: -574.059567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.059567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.992932 (E_RNA)
where:
Base-Base interactions energy: -398.063
where: short stacking energy: -154.951
Base-Backbone interact. energy: -1.180
local terms energy: -180.749277
where:
bonds (distance) C4'-P energy: -37.176
bonds (distance) P-C4' energy: -33.690
flat angles C4'-P-C4' energy: -39.135
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -47.289
Dist. restrs. and SS energy: 5.933 (S_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: 105
Temperature: 1.000000
Total energy: -530.204487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.204487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.482145 (E_RNA)
where:
Base-Base interactions energy: -350.818
where: short stacking energy: -156.471
Base-Backbone interact. energy: -0.752
local terms energy: -183.911773
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -39.074
flat angles C4'-P-C4' energy: -40.784
flat angles P-C4'-P energy: -27.710
tors. eta vs tors. theta energy: -53.256
Dist. restrs. and SS energy: 5.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -468.478918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.478918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.692435 (E_RNA)
where:
Base-Base interactions energy: -315.647
where: short stacking energy: -143.914
Base-Backbone interact. energy: -0.662
local terms energy: -159.529088
where:
bonds (distance) C4'-P energy: -33.068
bonds (distance) P-C4' energy: -34.528
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -18.802
tors. eta vs tors. theta energy: -43.069
Dist. restrs. and SS energy: 6.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -449.836833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.836833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.185831 (E_RNA)
where:
Base-Base interactions energy: -306.598
where: short stacking energy: -125.824
Base-Backbone interact. energy: -1.157
local terms energy: -147.927728
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -33.557
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -17.253
tors. eta vs tors. theta energy: -38.306
Dist. restrs. and SS energy: 5.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -441.526719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.526719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.504945 (E_RNA)
where:
Base-Base interactions energy: -308.347
where: short stacking energy: -129.462
Base-Backbone interact. energy: -1.538
local terms energy: -140.620291
where:
bonds (distance) C4'-P energy: -27.897
bonds (distance) P-C4' energy: -32.390
flat angles C4'-P-C4' energy: -27.820
flat angles P-C4'-P energy: -21.530
tors. eta vs tors. theta energy: -30.983
Dist. restrs. and SS energy: 8.978 (S_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: 105
Temperature: 1.200000
Total energy: -360.385674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.385674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.636223 (E_RNA)
where:
Base-Base interactions energy: -221.940
where: short stacking energy: -114.588
Base-Backbone interact. energy: -0.061
local terms energy: -144.635874
where:
bonds (distance) C4'-P energy: -30.981
bonds (distance) P-C4' energy: -35.764
flat angles C4'-P-C4' energy: -28.135
flat angles P-C4'-P energy: -20.243
tors. eta vs tors. theta energy: -29.513
Dist. restrs. and SS energy: 6.251 (S_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: 105
Temperature: 1.250000
Total energy: -413.658318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.658318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.102596 (E_RNA)
where:
Base-Base interactions energy: -278.881
where: short stacking energy: -120.530
Base-Backbone interact. energy: 0.077
local terms energy: -141.298887
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -35.330
flat angles C4'-P-C4' energy: -26.700
flat angles P-C4'-P energy: -23.292
tors. eta vs tors. theta energy: -29.175
Dist. restrs. and SS energy: 6.444 (S_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: 105
Temperature: 1.300000
Total energy: -240.120142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.120142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.649347 (E_RNA)
where:
Base-Base interactions energy: -147.006
where: short stacking energy: -61.054
Base-Backbone interact. energy: -0.990
local terms energy: -100.653554
where:
bonds (distance) C4'-P energy: -24.887
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -22.786
flat angles P-C4'-P energy: -18.113
tors. eta vs tors. theta energy: -6.231
Dist. restrs. and SS energy: 8.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -173.124455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.124455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.038585 (E_RNA)
where:
Base-Base interactions energy: -77.648
where: short stacking energy: -51.241
Base-Backbone interact. energy: -2.076
local terms energy: -103.314928
where:
bonds (distance) C4'-P energy: -28.960
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -20.811
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -5.535
Dist. restrs. and SS energy: 9.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -560.775509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.775509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.699722 (E_RNA)
where:
Base-Base interactions energy: -377.976
where: short stacking energy: -161.656
Base-Backbone interact. energy: -0.025
local terms energy: -187.698751
where:
bonds (distance) C4'-P energy: -30.152
bonds (distance) P-C4' energy: -37.706
flat angles C4'-P-C4' energy: -39.340
flat angles P-C4'-P energy: -28.219
tors. eta vs tors. theta energy: -52.281
Dist. restrs. and SS energy: 4.924 (S_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: 106
Temperature: 0.950000
Total energy: -548.492629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.492629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.673900 (E_RNA)
where:
Base-Base interactions energy: -377.279
where: short stacking energy: -153.775
Base-Backbone interact. energy: -0.664
local terms energy: -176.730315
where:
bonds (distance) C4'-P energy: -25.181
bonds (distance) P-C4' energy: -39.127
flat angles C4'-P-C4' energy: -38.057
flat angles P-C4'-P energy: -23.885
tors. eta vs tors. theta energy: -50.480
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: 3, replica: 7
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -523.835412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.835412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.521948 (E_RNA)
where:
Base-Base interactions energy: -358.743
where: short stacking energy: -162.005
Base-Backbone interact. energy: -0.837
local terms energy: -169.942037
where:
bonds (distance) C4'-P energy: -26.067
bonds (distance) P-C4' energy: -33.622
flat angles C4'-P-C4' energy: -38.831
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -48.457
Dist. restrs. and SS energy: 5.687 (S_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: 106
Temperature: 1.050000
Total energy: -451.765684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.765684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.730605 (E_RNA)
where:
Base-Base interactions energy: -310.230
where: short stacking energy: -122.806
Base-Backbone interact. energy: -0.761
local terms energy: -146.739498
where:
bonds (distance) C4'-P energy: -29.585
bonds (distance) P-C4' energy: -32.477
flat angles C4'-P-C4' energy: -37.372
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -29.150
Dist. restrs. and SS energy: 5.965 (S_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: 106
Temperature: 1.100000
Total energy: -433.214813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.214813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.187011 (E_RNA)
where:
Base-Base interactions energy: -285.233
where: short stacking energy: -134.993
Base-Backbone interact. energy: -0.576
local terms energy: -153.377544
where:
bonds (distance) C4'-P energy: -24.478
bonds (distance) P-C4' energy: -32.152
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -38.381
Dist. restrs. and SS energy: 5.972 (S_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: 106
Temperature: 1.150000
Total energy: -419.938311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.938311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.440754 (E_RNA)
where:
Base-Base interactions energy: -288.358
where: short stacking energy: -116.767
Base-Backbone interact. energy: 0.129
local terms energy: -140.212525
where:
bonds (distance) C4'-P energy: -29.081
bonds (distance) P-C4' energy: -31.258
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -28.485
Dist. restrs. and SS energy: 8.502 (S_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: 106
Temperature: 1.200000
Total energy: -430.141333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.141333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.233242 (E_RNA)
where:
Base-Base interactions energy: -289.090
where: short stacking energy: -135.966
Base-Backbone interact. energy: -0.048
local terms energy: -146.095853
where:
bonds (distance) C4'-P energy: -23.054
bonds (distance) P-C4' energy: -22.772
flat angles C4'-P-C4' energy: -40.233
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -41.667
Dist. restrs. and SS energy: 5.092 (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: 9
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -352.883393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.883393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.235227 (E_RNA)
where:
Base-Base interactions energy: -227.979
where: short stacking energy: -98.474
Base-Backbone interact. energy: -0.521
local terms energy: -130.734809
where:
bonds (distance) C4'-P energy: -33.163
bonds (distance) P-C4' energy: -29.475
flat angles C4'-P-C4' energy: -27.179
flat angles P-C4'-P energy: -15.926
tors. eta vs tors. theta energy: -24.991
Dist. restrs. and SS energy: 6.352 (S_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: 106
Temperature: 1.300000
Total energy: -273.182358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.182358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.050604 (E_RNA)
where:
Base-Base interactions energy: -158.797
where: short stacking energy: -80.961
Base-Backbone interact. energy: -0.255
local terms energy: -119.998298
where:
bonds (distance) C4'-P energy: -20.667
bonds (distance) P-C4' energy: -32.180
flat angles C4'-P-C4' energy: -26.365
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -22.566
Dist. restrs. and SS energy: 5.868 (S_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: 106
Temperature: 1.350000
Total energy: -169.520149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.520149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.562322 (E_RNA)
where:
Base-Base interactions energy: -85.545
where: short stacking energy: -68.068
Base-Backbone interact. energy: 2.716
local terms energy: -98.732983
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -30.072
flat angles P-C4'-P energy: -11.198
tors. eta vs tors. theta energy: -2.695
Dist. restrs. and SS energy: 12.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -569.334824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.334824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.884005 (E_RNA)
where:
Base-Base interactions energy: -388.618
where: short stacking energy: -158.372
Base-Backbone interact. energy: -1.248
local terms energy: -186.017620
where:
bonds (distance) C4'-P energy: -36.328
bonds (distance) P-C4' energy: -33.089
flat angles C4'-P-C4' energy: -41.934
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -47.773
Dist. restrs. and SS energy: 6.549 (S_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: 107
Temperature: 0.950000
Total energy: -546.187677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.187677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.949721 (E_RNA)
where:
Base-Base interactions energy: -370.966
where: short stacking energy: -170.295
Base-Backbone interact. energy: -0.155
local terms energy: -180.828688
where:
bonds (distance) C4'-P energy: -32.696
bonds (distance) P-C4' energy: -32.403
flat angles C4'-P-C4' energy: -39.203
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -53.737
Dist. restrs. and SS energy: 5.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -536.223854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.223854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.710680 (E_RNA)
where:
Base-Base interactions energy: -376.442
where: short stacking energy: -144.852
Base-Backbone interact. energy: -0.868
local terms energy: -164.400445
where:
bonds (distance) C4'-P energy: -28.338
bonds (distance) P-C4' energy: -34.654
flat angles C4'-P-C4' energy: -35.359
flat angles P-C4'-P energy: -22.629
tors. eta vs tors. theta energy: -43.420
Dist. restrs. and SS energy: 5.487 (S_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: 107
Temperature: 1.050000
Total energy: -457.176415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.176415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.422525 (E_RNA)
where:
Base-Base interactions energy: -303.046
where: short stacking energy: -142.155
Base-Backbone interact. energy: -0.454
local terms energy: -162.030530
where:
bonds (distance) C4'-P energy: -33.246
bonds (distance) P-C4' energy: -33.026
flat angles C4'-P-C4' energy: -32.121
flat angles P-C4'-P energy: -29.350
tors. eta vs tors. theta energy: -34.288
Dist. restrs. and SS energy: 7.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -453.017463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.017463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.245340 (E_RNA)
where:
Base-Base interactions energy: -291.335
where: short stacking energy: -143.328
Base-Backbone interact. energy: -0.103
local terms energy: -167.807504
where:
bonds (distance) C4'-P energy: -26.250
bonds (distance) P-C4' energy: -34.433
flat angles C4'-P-C4' energy: -35.092
flat angles P-C4'-P energy: -28.693
tors. eta vs tors. theta energy: -43.338
Dist. restrs. and SS energy: 6.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -427.883173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.883173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.076778 (E_RNA)
where:
Base-Base interactions energy: -286.130
where: short stacking energy: -114.016
Base-Backbone interact. energy: 1.284
local terms energy: -156.230623
where:
bonds (distance) C4'-P energy: -33.418
bonds (distance) P-C4' energy: -33.971
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -26.926
tors. eta vs tors. theta energy: -32.210
Dist. restrs. and SS energy: 13.194 (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: 10
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -408.941881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.941881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.035848 (E_RNA)
where:
Base-Base interactions energy: -274.946
where: short stacking energy: -131.419
Base-Backbone interact. energy: -1.506
local terms energy: -138.583302
where:
bonds (distance) C4'-P energy: -25.602
bonds (distance) P-C4' energy: -26.199
flat angles C4'-P-C4' energy: -29.144
flat angles P-C4'-P energy: -17.836
tors. eta vs tors. theta energy: -39.803
Dist. restrs. and SS energy: 6.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -344.693329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.693329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.543043 (E_RNA)
where:
Base-Base interactions energy: -222.237
where: short stacking energy: -93.019
Base-Backbone interact. energy: -0.392
local terms energy: -126.913930
where:
bonds (distance) C4'-P energy: -32.398
bonds (distance) P-C4' energy: -26.199
flat angles C4'-P-C4' energy: -28.544
flat angles P-C4'-P energy: -17.415
tors. eta vs tors. theta energy: -22.358
Dist. restrs. and SS energy: 4.850 (S_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: 107
Temperature: 1.300000
Total energy: -251.630618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.630618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.925501 (E_RNA)
where:
Base-Base interactions energy: -144.141
where: short stacking energy: -85.965
Base-Backbone interact. energy: -0.938
local terms energy: -115.156380
where:
bonds (distance) C4'-P energy: -22.284
bonds (distance) P-C4' energy: -28.597
flat angles C4'-P-C4' energy: -28.108
flat angles P-C4'-P energy: -16.625
tors. eta vs tors. theta energy: -19.543
Dist. restrs. and SS energy: 8.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -195.531039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.531039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.753221 (E_RNA)
where:
Base-Base interactions energy: -100.163
where: short stacking energy: -50.965
Base-Backbone interact. energy: 1.374
local terms energy: -101.963508
where:
bonds (distance) C4'-P energy: -34.359
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -18.595
flat angles P-C4'-P energy: -12.666
tors. eta vs tors. theta energy: -5.199
Dist. restrs. and SS energy: 5.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -567.305168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.305168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.205005 (E_RNA)
where:
Base-Base interactions energy: -380.842
where: short stacking energy: -171.823
Base-Backbone interact. energy: -0.059
local terms energy: -192.303669
where:
bonds (distance) C4'-P energy: -37.458
bonds (distance) P-C4' energy: -35.214
flat angles C4'-P-C4' energy: -41.649
flat angles P-C4'-P energy: -20.563
tors. eta vs tors. theta energy: -57.419
Dist. restrs. and SS energy: 5.900 (S_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: 108
Temperature: 0.950000
Total energy: -536.655124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.655124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.822643 (E_RNA)
where:
Base-Base interactions energy: -377.077
where: short stacking energy: -160.413
Base-Backbone interact. energy: 0.178
local terms energy: -166.923169
where:
bonds (distance) C4'-P energy: -30.801
bonds (distance) P-C4' energy: -31.555
flat angles C4'-P-C4' energy: -32.259
flat angles P-C4'-P energy: -23.722
tors. eta vs tors. theta energy: -48.586
Dist. restrs. and SS energy: 7.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -541.134899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.134899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.987756 (E_RNA)
where:
Base-Base interactions energy: -375.525
where: short stacking energy: -160.125
Base-Backbone interact. energy: 1.192
local terms energy: -170.654378
where:
bonds (distance) C4'-P energy: -23.755
bonds (distance) P-C4' energy: -32.222
flat angles C4'-P-C4' energy: -39.551
flat angles P-C4'-P energy: -26.107
tors. eta vs tors. theta energy: -49.020
Dist. restrs. and SS energy: 3.853 (S_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: 108
Temperature: 1.050000
Total energy: -457.970455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.970455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.861036 (E_RNA)
where:
Base-Base interactions energy: -299.365
where: short stacking energy: -133.198
Base-Backbone interact. energy: -0.222
local terms energy: -166.288470
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -32.148
flat angles C4'-P-C4' energy: -34.616
flat angles P-C4'-P energy: -23.819
tors. eta vs tors. theta energy: -47.213
Dist. restrs. and SS energy: 6.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -450.687905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.687905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.811047 (E_RNA)
where:
Base-Base interactions energy: -304.381
where: short stacking energy: -139.376
Base-Backbone interact. energy: -0.573
local terms energy: -152.857143
where:
bonds (distance) C4'-P energy: -31.395
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -23.041
tors. eta vs tors. theta energy: -38.806
Dist. restrs. and SS energy: 7.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -392.062911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.062911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.130916 (E_RNA)
where:
Base-Base interactions energy: -256.634
where: short stacking energy: -114.092
Base-Backbone interact. energy: -0.726
local terms energy: -143.131948
where:
bonds (distance) C4'-P energy: -22.334
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -35.282
flat angles P-C4'-P energy: -20.501
tors. eta vs tors. theta energy: -36.279
Dist. restrs. and SS energy: 8.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -429.447755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.447755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.704166 (E_RNA)
where:
Base-Base interactions energy: -284.286
where: short stacking energy: -119.448
Base-Backbone interact. energy: -0.750
local terms energy: -151.667793
where:
bonds (distance) C4'-P energy: -34.949
bonds (distance) P-C4' energy: -29.317
flat angles C4'-P-C4' energy: -33.838
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -30.484
Dist. restrs. and SS energy: 7.256 (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: 9
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -346.142191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.142191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.513501 (E_RNA)
where:
Base-Base interactions energy: -212.953
where: short stacking energy: -92.459
Base-Backbone interact. energy: -0.709
local terms energy: -138.850613
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -36.197
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -18.082
tors. eta vs tors. theta energy: -24.861
Dist. restrs. and SS energy: 6.371 (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: 5
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -216.301511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.301511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.751838 (E_RNA)
where:
Base-Base interactions energy: -122.224
where: short stacking energy: -56.338
Base-Backbone interact. energy: 0.330
local terms energy: -100.858236
where:
bonds (distance) C4'-P energy: -21.363
bonds (distance) P-C4' energy: -35.942
flat angles C4'-P-C4' energy: -27.540
flat angles P-C4'-P energy: -15.497
tors. eta vs tors. theta energy: -0.516
Dist. restrs. and SS energy: 6.450 (S_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: 108
Temperature: 1.350000
Total energy: -227.548151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.548151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.360357 (E_RNA)
where:
Base-Base interactions energy: -124.871
where: short stacking energy: -66.474
Base-Backbone interact. energy: -0.876
local terms energy: -113.613144
where:
bonds (distance) C4'-P energy: -33.474
bonds (distance) P-C4' energy: -25.812
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -20.622
tors. eta vs tors. theta energy: -4.290
Dist. restrs. and SS energy: 11.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -573.762500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.762500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.206430 (E_RNA)
where:
Base-Base interactions energy: -378.517
where: short stacking energy: -163.653
Base-Backbone interact. energy: -0.002
local terms energy: -200.896419
where:
bonds (distance) C4'-P energy: -37.087
bonds (distance) P-C4' energy: -35.318
flat angles C4'-P-C4' energy: -39.312
flat angles P-C4'-P energy: -30.158
tors. eta vs tors. theta energy: -59.022
Dist. restrs. and SS energy: 5.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -531.555203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.555203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.716036 (E_RNA)
where:
Base-Base interactions energy: -358.103
where: short stacking energy: -153.256
Base-Backbone interact. energy: -0.020
local terms energy: -179.593771
where:
bonds (distance) C4'-P energy: -32.951
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -40.363
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -49.382
Dist. restrs. and SS energy: 6.161 (S_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: 109
Temperature: 1.000000
Total energy: -530.965825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.965825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.509515 (E_RNA)
where:
Base-Base interactions energy: -365.299
where: short stacking energy: -170.383
Base-Backbone interact. energy: -0.958
local terms energy: -170.252363
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -32.075
flat angles C4'-P-C4' energy: -36.782
flat angles P-C4'-P energy: -22.616
tors. eta vs tors. theta energy: -50.376
Dist. restrs. and SS energy: 5.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -468.133900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.133900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.511090 (E_RNA)
where:
Base-Base interactions energy: -308.382
where: short stacking energy: -142.306
Base-Backbone interact. energy: -0.540
local terms energy: -167.494772
where:
bonds (distance) C4'-P energy: -35.447
bonds (distance) P-C4' energy: -36.074
flat angles C4'-P-C4' energy: -35.184
flat angles P-C4'-P energy: -22.408
tors. eta vs tors. theta energy: -38.381
Dist. restrs. and SS energy: 7.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -450.758168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.758168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.374211 (E_RNA)
where:
Base-Base interactions energy: -292.035
where: short stacking energy: -143.860
Base-Backbone interact. energy: -0.105
local terms energy: -165.234459
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -35.403
flat angles C4'-P-C4' energy: -35.684
flat angles P-C4'-P energy: -25.318
tors. eta vs tors. theta energy: -43.395
Dist. restrs. and SS energy: 6.616 (S_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: 109
Temperature: 1.150000
Total energy: -397.130816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.130816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.537575 (E_RNA)
where:
Base-Base interactions energy: -275.277
where: short stacking energy: -120.041
Base-Backbone interact. energy: -0.328
local terms energy: -128.932600
where:
bonds (distance) C4'-P energy: -23.858
bonds (distance) P-C4' energy: -30.998
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -30.379
Dist. restrs. and SS energy: 7.407 (S_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: 109
Temperature: 1.200000
Total energy: -387.730523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.730523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.988116 (E_RNA)
where:
Base-Base interactions energy: -256.721
where: short stacking energy: -118.209
Base-Backbone interact. energy: -0.791
local terms energy: -135.475842
where:
bonds (distance) C4'-P energy: -29.110
bonds (distance) P-C4' energy: -19.215
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -36.416
Dist. restrs. and SS energy: 5.258 (S_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: 109
Temperature: 1.250000
Total energy: -333.111923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.111923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.923100 (E_RNA)
where:
Base-Base interactions energy: -215.897
where: short stacking energy: -84.765
Base-Backbone interact. energy: -0.593
local terms energy: -123.433087
where:
bonds (distance) C4'-P energy: -23.097
bonds (distance) P-C4' energy: -36.029
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -20.408
tors. eta vs tors. theta energy: -18.075
Dist. restrs. and SS energy: 6.811 (S_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: 109
Temperature: 1.300000
Total energy: -241.753980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.753980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.098332 (E_RNA)
where:
Base-Base interactions energy: -134.262
where: short stacking energy: -68.851
Base-Backbone interact. energy: -0.232
local terms energy: -112.604613
where:
bonds (distance) C4'-P energy: -31.374
bonds (distance) P-C4' energy: -36.239
flat angles C4'-P-C4' energy: -19.098
flat angles P-C4'-P energy: -10.735
tors. eta vs tors. theta energy: -15.158
Dist. restrs. and SS energy: 5.344 (S_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: 109
Temperature: 1.350000
Total energy: -280.992539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.992539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.567391 (E_RNA)
where:
Base-Base interactions energy: -165.302
where: short stacking energy: -70.916
Base-Backbone interact. energy: -0.531
local terms energy: -119.900362
where:
bonds (distance) C4'-P energy: -31.149
bonds (distance) P-C4' energy: -24.577
flat angles C4'-P-C4' energy: -29.316
flat angles P-C4'-P energy: -16.800
tors. eta vs tors. theta energy: -18.058
Dist. restrs. and SS energy: 4.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -562.349594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.349594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.655939 (E_RNA)
where:
Base-Base interactions energy: -383.707
where: short stacking energy: -162.012
Base-Backbone interact. energy: -1.239
local terms energy: -182.709440
where:
bonds (distance) C4'-P energy: -28.820
bonds (distance) P-C4' energy: -33.832
flat angles C4'-P-C4' energy: -38.429
flat angles P-C4'-P energy: -30.969
tors. eta vs tors. theta energy: -50.659
Dist. restrs. and SS energy: 5.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -535.445703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.445703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.254793 (E_RNA)
where:
Base-Base interactions energy: -350.358
where: short stacking energy: -168.261
Base-Backbone interact. energy: -0.457
local terms energy: -190.440285
where:
bonds (distance) C4'-P energy: -30.517
bonds (distance) P-C4' energy: -41.586
flat angles C4'-P-C4' energy: -39.096
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -55.788
Dist. restrs. and SS energy: 5.809 (S_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: 110
Temperature: 1.000000
Total energy: -527.422986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.422986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.702631 (E_RNA)
where:
Base-Base interactions energy: -362.089
where: short stacking energy: -148.791
Base-Backbone interact. energy: -1.283
local terms energy: -170.330752
where:
bonds (distance) C4'-P energy: -34.852
bonds (distance) P-C4' energy: -36.292
flat angles C4'-P-C4' energy: -34.562
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -47.739
Dist. restrs. and SS energy: 6.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -436.702093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.702093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.448471 (E_RNA)
where:
Base-Base interactions energy: -296.124
where: short stacking energy: -131.117
Base-Backbone interact. energy: -0.737
local terms energy: -144.587875
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -37.123
flat angles C4'-P-C4' energy: -23.288
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -36.222
Dist. restrs. and SS energy: 4.746 (S_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: 110
Temperature: 1.100000
Total energy: -429.601685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.601685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.734014 (E_RNA)
where:
Base-Base interactions energy: -296.712
where: short stacking energy: -125.624
Base-Backbone interact. energy: -0.653
local terms energy: -140.383041
where:
bonds (distance) C4'-P energy: -31.475
bonds (distance) P-C4' energy: -30.334
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -12.105
tors. eta vs tors. theta energy: -34.408
Dist. restrs. and SS energy: 6.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -404.016652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.016652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.145915 (E_RNA)
where:
Base-Base interactions energy: -274.787
where: short stacking energy: -113.548
Base-Backbone interact. energy: 3.083
local terms energy: -138.441978
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -29.905
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -16.281
tors. eta vs tors. theta energy: -34.053
Dist. restrs. and SS energy: 6.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -410.174007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.174007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.231989 (E_RNA)
where:
Base-Base interactions energy: -271.818
where: short stacking energy: -119.698
Base-Backbone interact. energy: -0.492
local terms energy: -142.921485
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -30.664
flat angles C4'-P-C4' energy: -36.050
flat angles P-C4'-P energy: -13.904
tors. eta vs tors. theta energy: -38.631
Dist. restrs. and SS energy: 5.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -329.340472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.340472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.944845 (E_RNA)
where:
Base-Base interactions energy: -205.778
where: short stacking energy: -93.851
Base-Backbone interact. energy: -0.806
local terms energy: -129.821168
where:
bonds (distance) C4'-P energy: -26.778
bonds (distance) P-C4' energy: -27.366
flat angles C4'-P-C4' energy: -34.603
flat angles P-C4'-P energy: -15.507
tors. eta vs tors. theta energy: -25.568
Dist. restrs. and SS energy: 6.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -291.121950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.121950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.956479 (E_RNA)
where:
Base-Base interactions energy: -170.208
where: short stacking energy: -89.685
Base-Backbone interact. energy: 0.250
local terms energy: -127.998469
where:
bonds (distance) C4'-P energy: -29.986
bonds (distance) P-C4' energy: -34.119
flat angles C4'-P-C4' energy: -25.800
flat angles P-C4'-P energy: -23.069
tors. eta vs tors. theta energy: -15.024
Dist. restrs. and SS energy: 6.835 (S_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: 110
Temperature: 1.350000
Total energy: -226.392639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.392639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.255331 (E_RNA)
where:
Base-Base interactions energy: -130.273
where: short stacking energy: -79.443
Base-Backbone interact. energy: -0.414
local terms energy: -105.568240
where:
bonds (distance) C4'-P energy: -18.843
bonds (distance) P-C4' energy: -33.097
flat angles C4'-P-C4' energy: -23.882
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -11.860
Dist. restrs. and SS energy: 9.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -565.360693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.360693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.223493 (E_RNA)
where:
Base-Base interactions energy: -385.802
where: short stacking energy: -171.117
Base-Backbone interact. energy: -1.038
local terms energy: -184.383049
where:
bonds (distance) C4'-P energy: -35.787
bonds (distance) P-C4' energy: -40.529
flat angles C4'-P-C4' energy: -35.009
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -50.869
Dist. restrs. and SS energy: 5.863 (S_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: 111
Temperature: 0.950000
Total energy: -531.669263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.669263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.965148 (E_RNA)
where:
Base-Base interactions energy: -371.991
where: short stacking energy: -157.062
Base-Backbone interact. energy: -0.331
local terms energy: -164.643010
where:
bonds (distance) C4'-P energy: -27.145
bonds (distance) P-C4' energy: -31.605
flat angles C4'-P-C4' energy: -33.491
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -47.875
Dist. restrs. and SS energy: 5.296 (S_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: 111
Temperature: 1.000000
Total energy: -524.434786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.434786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.198193 (E_RNA)
where:
Base-Base interactions energy: -353.317
where: short stacking energy: -163.483
Base-Backbone interact. energy: -0.002
local terms energy: -177.879829
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -34.245
flat angles C4'-P-C4' energy: -35.909
flat angles P-C4'-P energy: -26.605
tors. eta vs tors. theta energy: -51.898
Dist. restrs. and SS energy: 6.763 (S_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: 111
Temperature: 1.050000
Total energy: -435.193485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.193485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.588858 (E_RNA)
where:
Base-Base interactions energy: -299.401
where: short stacking energy: -113.792
Base-Backbone interact. energy: 0.661
local terms energy: -142.848667
where:
bonds (distance) C4'-P energy: -25.914
bonds (distance) P-C4' energy: -36.107
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -29.527
Dist. restrs. and SS energy: 6.395 (S_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: 111
Temperature: 1.100000
Total energy: -452.137409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.137409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.975004 (E_RNA)
where:
Base-Base interactions energy: -304.103
where: short stacking energy: -127.541
Base-Backbone interact. energy: -0.426
local terms energy: -153.445657
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -32.762
flat angles C4'-P-C4' energy: -37.769
flat angles P-C4'-P energy: -19.086
tors. eta vs tors. theta energy: -38.069
Dist. restrs. and SS energy: 5.838 (S_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: 111
Temperature: 1.150000
Total energy: -393.330923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.330923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.864456 (E_RNA)
where:
Base-Base interactions energy: -263.549
where: short stacking energy: -104.552
Base-Backbone interact. energy: -0.701
local terms energy: -137.696345
where:
bonds (distance) C4'-P energy: -30.016
bonds (distance) P-C4' energy: -33.232
flat angles C4'-P-C4' energy: -24.082
flat angles P-C4'-P energy: -26.523
tors. eta vs tors. theta energy: -23.843
Dist. restrs. and SS energy: 8.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -400.371708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.371708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.967613 (E_RNA)
where:
Base-Base interactions energy: -263.016
where: short stacking energy: -106.607
Base-Backbone interact. energy: -0.813
local terms energy: -142.138091
where:
bonds (distance) C4'-P energy: -28.114
bonds (distance) P-C4' energy: -31.400
flat angles C4'-P-C4' energy: -27.796
flat angles P-C4'-P energy: -23.319
tors. eta vs tors. theta energy: -31.509
Dist. restrs. and SS energy: 5.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -348.963819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.963819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.602080 (E_RNA)
where:
Base-Base interactions energy: -230.881
where: short stacking energy: -104.745
Base-Backbone interact. energy: -0.721
local terms energy: -123.999929
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -33.358
flat angles C4'-P-C4' energy: -22.653
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -27.966
Dist. restrs. and SS energy: 6.638 (S_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: 111
Temperature: 1.300000
Total energy: -279.896836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.896836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.053972 (E_RNA)
where:
Base-Base interactions energy: -167.054
where: short stacking energy: -81.058
Base-Backbone interact. energy: 2.677
local terms energy: -120.677711
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -31.624
flat angles C4'-P-C4' energy: -27.020
flat angles P-C4'-P energy: -20.158
tors. eta vs tors. theta energy: -15.936
Dist. restrs. and SS energy: 5.157 (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: 5
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -210.304838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.304838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.223288 (E_RNA)
where:
Base-Base interactions energy: -109.530
where: short stacking energy: -54.540
Base-Backbone interact. energy: -0.474
local terms energy: -111.455687
where:
bonds (distance) C4'-P energy: -21.381
bonds (distance) P-C4' energy: -33.635
flat angles C4'-P-C4' energy: -25.681
flat angles P-C4'-P energy: -20.661
tors. eta vs tors. theta energy: -10.097
Dist. restrs. and SS energy: 10.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -565.900362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.900362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.696544 (E_RNA)
where:
Base-Base interactions energy: -385.648
where: short stacking energy: -167.736
Base-Backbone interact. energy: -0.009
local terms energy: -187.038864
where:
bonds (distance) C4'-P energy: -32.331
bonds (distance) P-C4' energy: -35.167
flat angles C4'-P-C4' energy: -38.284
flat angles P-C4'-P energy: -24.386
tors. eta vs tors. theta energy: -56.871
Dist. restrs. and SS energy: 6.796 (S_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: 112
Temperature: 0.950000
Total energy: -527.712514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.712514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.458278 (E_RNA)
where:
Base-Base interactions energy: -355.715
where: short stacking energy: -160.696
Base-Backbone interact. energy: -0.358
local terms energy: -177.385582
where:
bonds (distance) C4'-P energy: -36.372
bonds (distance) P-C4' energy: -32.973
flat angles C4'-P-C4' energy: -36.212
flat angles P-C4'-P energy: -22.933
tors. eta vs tors. theta energy: -48.896
Dist. restrs. and SS energy: 5.746 (S_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: 112
Temperature: 1.000000
Total energy: -536.476976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.476976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.947083 (E_RNA)
where:
Base-Base interactions energy: -368.025
where: short stacking energy: -165.854
Base-Backbone interact. energy: -0.012
local terms energy: -173.909575
where:
bonds (distance) C4'-P energy: -21.136
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -39.229
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -58.517
Dist. restrs. and SS energy: 5.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -453.148650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.148650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.530746 (E_RNA)
where:
Base-Base interactions energy: -291.894
where: short stacking energy: -131.197
Base-Backbone interact. energy: -0.857
local terms energy: -165.779717
where:
bonds (distance) C4'-P energy: -36.113
bonds (distance) P-C4' energy: -31.258
flat angles C4'-P-C4' energy: -33.875
flat angles P-C4'-P energy: -29.255
tors. eta vs tors. theta energy: -35.279
Dist. restrs. and SS energy: 5.382 (S_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: 112
Temperature: 1.100000
Total energy: -434.146680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.250963 (E_RNA)
where:
Base-Base interactions energy: -297.462
where: short stacking energy: -130.483
Base-Backbone interact. energy: 0.141
local terms energy: -144.317381
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -30.801
flat angles C4'-P-C4' energy: -27.664
flat angles P-C4'-P energy: -29.113
tors. eta vs tors. theta energy: -33.082
Dist. restrs. and SS energy: 6.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -414.081865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.081865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.566466 (E_RNA)
where:
Base-Base interactions energy: -284.524
where: short stacking energy: -108.885
Base-Backbone interact. energy: -0.246
local terms energy: -140.362118
where:
bonds (distance) C4'-P energy: -32.471
bonds (distance) P-C4' energy: -29.099
flat angles C4'-P-C4' energy: -33.331
flat angles P-C4'-P energy: -18.275
tors. eta vs tors. theta energy: -27.186
Dist. restrs. and SS energy: 8.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.566 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -407.102913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.102913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.469216 (E_RNA)
where:
Base-Base interactions energy: -266.581
where: short stacking energy: -107.260
Base-Backbone interact. energy: -0.822
local terms energy: -147.066209
where:
bonds (distance) C4'-P energy: -32.877
bonds (distance) P-C4' energy: -33.261
flat angles C4'-P-C4' energy: -35.850
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -27.033
Dist. restrs. and SS energy: 7.366 (S_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: 112
Temperature: 1.250000
Total energy: -379.508068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.508068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.103657 (E_RNA)
where:
Base-Base interactions energy: -230.673
where: short stacking energy: -117.784
Base-Backbone interact. energy: -0.997
local terms energy: -154.434005
where:
bonds (distance) C4'-P energy: -36.026
bonds (distance) P-C4' energy: -29.538
flat angles C4'-P-C4' energy: -30.694
flat angles P-C4'-P energy: -23.767
tors. eta vs tors. theta energy: -34.408
Dist. restrs. and SS energy: 6.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -269.328020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.328020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.371614 (E_RNA)
where:
Base-Base interactions energy: -147.408
where: short stacking energy: -82.459
Base-Backbone interact. energy: 0.369
local terms energy: -129.332520
where:
bonds (distance) C4'-P energy: -27.889
bonds (distance) P-C4' energy: -30.506
flat angles C4'-P-C4' energy: -34.583
flat angles P-C4'-P energy: -19.274
tors. eta vs tors. theta energy: -17.080
Dist. restrs. and SS energy: 7.044 (S_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: 112
Temperature: 1.350000
Total energy: -223.921989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.921989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.087258 (E_RNA)
where:
Base-Base interactions energy: -113.243
where: short stacking energy: -74.223
Base-Backbone interact. energy: 2.898
local terms energy: -120.741727
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -32.127
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -24.027
tors. eta vs tors. theta energy: -9.085
Dist. restrs. and SS energy: 7.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -571.656203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.656203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.812628 (E_RNA)
where:
Base-Base interactions energy: -400.801
where: short stacking energy: -172.737
Base-Backbone interact. energy: -0.714
local terms energy: -176.297534
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -28.161
flat angles C4'-P-C4' energy: -37.789
flat angles P-C4'-P energy: -25.954
tors. eta vs tors. theta energy: -54.632
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -549.198802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.198802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.820786 (E_RNA)
where:
Base-Base interactions energy: -372.057
where: short stacking energy: -166.878
Base-Backbone interact. energy: -0.345
local terms energy: -183.418887
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -38.341
flat angles C4'-P-C4' energy: -35.244
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -56.091
Dist. restrs. and SS energy: 6.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -527.233042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.233042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.082440 (E_RNA)
where:
Base-Base interactions energy: -361.844
where: short stacking energy: -159.554
Base-Backbone interact. energy: -0.202
local terms energy: -171.036357
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -34.586
flat angles C4'-P-C4' energy: -38.333
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -46.486
Dist. restrs. and SS energy: 5.849 (S_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: 113
Temperature: 1.050000
Total energy: -453.666370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.666370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.789742 (E_RNA)
where:
Base-Base interactions energy: -295.684
where: short stacking energy: -135.859
Base-Backbone interact. energy: 0.014
local terms energy: -163.119800
where:
bonds (distance) C4'-P energy: -27.175
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -37.212
flat angles P-C4'-P energy: -27.459
tors. eta vs tors. theta energy: -38.537
Dist. restrs. and SS energy: 5.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -436.543538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.543538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.288692 (E_RNA)
where:
Base-Base interactions energy: -285.777
where: short stacking energy: -138.388
Base-Backbone interact. energy: 1.264
local terms energy: -157.775345
where:
bonds (distance) C4'-P energy: -31.055
bonds (distance) P-C4' energy: -32.019
flat angles C4'-P-C4' energy: -33.717
flat angles P-C4'-P energy: -20.370
tors. eta vs tors. theta energy: -40.615
Dist. restrs. and SS energy: 5.745 (S_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: 113
Temperature: 1.150000
Total energy: -403.514087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.514087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.424241 (E_RNA)
where:
Base-Base interactions energy: -259.935
where: short stacking energy: -96.410
Base-Backbone interact. energy: 2.084
local terms energy: -153.573486
where:
bonds (distance) C4'-P energy: -26.682
bonds (distance) P-C4' energy: -36.218
flat angles C4'-P-C4' energy: -35.499
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -32.594
Dist. restrs. and SS energy: 7.910 (S_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: 113
Temperature: 1.200000
Total energy: -427.907982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.907982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.680845 (E_RNA)
where:
Base-Base interactions energy: -289.263
where: short stacking energy: -121.944
Base-Backbone interact. energy: -0.481
local terms energy: -143.937146
where:
bonds (distance) C4'-P energy: -30.873
bonds (distance) P-C4' energy: -35.515
flat angles C4'-P-C4' energy: -22.882
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -31.806
Dist. restrs. and SS energy: 5.773 (S_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: 113
Temperature: 1.250000
Total energy: -339.268704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.268704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.831292 (E_RNA)
where:
Base-Base interactions energy: -217.114
where: short stacking energy: -105.248
Base-Backbone interact. energy: 1.956
local terms energy: -128.672768
where:
bonds (distance) C4'-P energy: -20.240
bonds (distance) P-C4' energy: -32.246
flat angles C4'-P-C4' energy: -27.090
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -26.662
Dist. restrs. and SS energy: 4.563 (S_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: 113
Temperature: 1.300000
Total energy: -276.829641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.829641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.959463 (E_RNA)
where:
Base-Base interactions energy: -162.934
where: short stacking energy: -87.942
Base-Backbone interact. energy: 1.456
local terms energy: -121.481780
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -29.114
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -20.504
tors. eta vs tors. theta energy: -11.657
Dist. restrs. and SS energy: 6.130 (S_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: 113
Temperature: 1.350000
Total energy: -213.496666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.496666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.558488 (E_RNA)
where:
Base-Base interactions energy: -109.477
where: short stacking energy: -62.016
Base-Backbone interact. energy: -0.666
local terms energy: -110.415156
where:
bonds (distance) C4'-P energy: -24.034
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -34.725
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -6.415
Dist. restrs. and SS energy: 7.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -577.969675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.969675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.634767 (E_RNA)
where:
Base-Base interactions energy: -392.671
where: short stacking energy: -169.887
Base-Backbone interact. energy: -2.683
local terms energy: -188.280272
where:
bonds (distance) C4'-P energy: -27.289
bonds (distance) P-C4' energy: -36.433
flat angles C4'-P-C4' energy: -36.898
flat angles P-C4'-P energy: -32.006
tors. eta vs tors. theta energy: -55.654
Dist. restrs. and SS energy: 5.665 (S_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: 114
Temperature: 0.950000
Total energy: -558.357745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.357745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.282323 (E_RNA)
where:
Base-Base interactions energy: -387.051
where: short stacking energy: -170.136
Base-Backbone interact. energy: -0.002
local terms energy: -176.228395
where:
bonds (distance) C4'-P energy: -31.630
bonds (distance) P-C4' energy: -33.573
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -24.085
tors. eta vs tors. theta energy: -53.333
Dist. restrs. and SS energy: 4.925 (S_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: 114
Temperature: 1.000000
Total energy: -515.840221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.840221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.290287 (E_RNA)
where:
Base-Base interactions energy: -348.969
where: short stacking energy: -154.412
Base-Backbone interact. energy: -0.229
local terms energy: -172.092681
where:
bonds (distance) C4'-P energy: -30.711
bonds (distance) P-C4' energy: -31.808
flat angles C4'-P-C4' energy: -37.568
flat angles P-C4'-P energy: -25.712
tors. eta vs tors. theta energy: -46.294
Dist. restrs. and SS energy: 5.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -474.242494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.242494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.668194 (E_RNA)
where:
Base-Base interactions energy: -315.591
where: short stacking energy: -138.210
Base-Backbone interact. energy: -0.523
local terms energy: -164.554576
where:
bonds (distance) C4'-P energy: -35.252
bonds (distance) P-C4' energy: -36.288
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -40.532
Dist. restrs. and SS energy: 6.426 (S_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: 114
Temperature: 1.100000
Total energy: -460.363080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.363080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.249048 (E_RNA)
where:
Base-Base interactions energy: -315.675
where: short stacking energy: -131.994
Base-Backbone interact. energy: -0.451
local terms energy: -153.123251
where:
bonds (distance) C4'-P energy: -34.316
bonds (distance) P-C4' energy: -27.941
flat angles C4'-P-C4' energy: -39.242
flat angles P-C4'-P energy: -16.395
tors. eta vs tors. theta energy: -35.229
Dist. restrs. and SS energy: 8.886 (S_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: 114
Temperature: 1.150000
Total energy: -421.878009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.878009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.671412 (E_RNA)
where:
Base-Base interactions energy: -290.481
where: short stacking energy: -111.139
Base-Backbone interact. energy: -1.550
local terms energy: -135.640510
where:
bonds (distance) C4'-P energy: -33.402
bonds (distance) P-C4' energy: -26.145
flat angles C4'-P-C4' energy: -26.061
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -30.269
Dist. restrs. and SS energy: 5.793 (S_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: 114
Temperature: 1.200000
Total energy: -414.233343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.233343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.881102 (E_RNA)
where:
Base-Base interactions energy: -267.839
where: short stacking energy: -123.817
Base-Backbone interact. energy: -0.123
local terms energy: -152.919883
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -37.700
flat angles C4'-P-C4' energy: -33.573
flat angles P-C4'-P energy: -15.246
tors. eta vs tors. theta energy: -41.249
Dist. restrs. and SS energy: 6.648 (S_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: 114
Temperature: 1.250000
Total energy: -360.470158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.470158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.472276 (E_RNA)
where:
Base-Base interactions energy: -236.796
where: short stacking energy: -120.098
Base-Backbone interact. energy: -0.213
local terms energy: -131.056117
where:
bonds (distance) C4'-P energy: -24.543
bonds (distance) P-C4' energy: -26.977
flat angles C4'-P-C4' energy: -36.625
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -26.028
Dist. restrs. and SS energy: 7.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -289.076566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.076566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.566099 (E_RNA)
where:
Base-Base interactions energy: -179.504
where: short stacking energy: -95.371
Base-Backbone interact. energy: -0.595
local terms energy: -114.466660
where:
bonds (distance) C4'-P energy: -34.876
bonds (distance) P-C4' energy: -26.062
flat angles C4'-P-C4' energy: -12.343
flat angles P-C4'-P energy: -22.907
tors. eta vs tors. theta energy: -18.278
Dist. restrs. and SS energy: 5.490 (S_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: 114
Temperature: 1.350000
Total energy: -222.612212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.612212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.761645 (E_RNA)
where:
Base-Base interactions energy: -113.417
where: short stacking energy: -61.784
Base-Backbone interact. energy: -0.807
local terms energy: -112.537331
where:
bonds (distance) C4'-P energy: -22.273
bonds (distance) P-C4' energy: -35.220
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: -10.638
Dist. restrs. and SS energy: 4.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -570.978064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.978064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.401846 (E_RNA)
where:
Base-Base interactions energy: -393.304
where: short stacking energy: -176.204
Base-Backbone interact. energy: -0.464
local terms energy: -183.952641
where:
bonds (distance) C4'-P energy: -27.847
bonds (distance) P-C4' energy: -35.603
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -31.032
tors. eta vs tors. theta energy: -56.367
Dist. restrs. and SS energy: 6.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -558.123648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.123648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.968859 (E_RNA)
where:
Base-Base interactions energy: -371.354
where: short stacking energy: -181.631
Base-Backbone interact. energy: -0.077
local terms energy: -192.537684
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -32.822
flat angles C4'-P-C4' energy: -40.825
flat angles P-C4'-P energy: -30.654
tors. eta vs tors. theta energy: -57.577
Dist. restrs. and SS energy: 5.845 (S_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: 115
Temperature: 1.000000
Total energy: -524.848564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.848564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.954092 (E_RNA)
where:
Base-Base interactions energy: -364.113
where: short stacking energy: -153.570
Base-Backbone interact. energy: -1.618
local terms energy: -165.223572
where:
bonds (distance) C4'-P energy: -30.662
bonds (distance) P-C4' energy: -26.530
flat angles C4'-P-C4' energy: -34.080
flat angles P-C4'-P energy: -26.868
tors. eta vs tors. theta energy: -47.083
Dist. restrs. and SS energy: 6.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -475.402634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.402634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.969874 (E_RNA)
where:
Base-Base interactions energy: -323.671
where: short stacking energy: -139.483
Base-Backbone interact. energy: -1.327
local terms energy: -157.971380
where:
bonds (distance) C4'-P energy: -27.378
bonds (distance) P-C4' energy: -35.243
flat angles C4'-P-C4' energy: -32.690
flat angles P-C4'-P energy: -24.576
tors. eta vs tors. theta energy: -38.085
Dist. restrs. and SS energy: 7.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -452.011073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.011073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.248887 (E_RNA)
where:
Base-Base interactions energy: -318.560
where: short stacking energy: -129.879
Base-Backbone interact. energy: -0.946
local terms energy: -140.742345
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -31.575
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -34.872
Dist. restrs. and SS energy: 8.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -413.199532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.199532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.671789 (E_RNA)
where:
Base-Base interactions energy: -281.927
where: short stacking energy: -121.176
Base-Backbone interact. energy: -1.182
local terms energy: -136.562694
where:
bonds (distance) C4'-P energy: -20.924
bonds (distance) P-C4' energy: -37.249
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -23.646
Dist. restrs. and SS energy: 6.472 (S_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: 115
Temperature: 1.200000
Total energy: -421.334727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.334727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.823868 (E_RNA)
where:
Base-Base interactions energy: -277.673
where: short stacking energy: -118.182
Base-Backbone interact. energy: -1.760
local terms energy: -148.390812
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -34.265
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -41.950
Dist. restrs. and SS energy: 6.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -356.868778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.868778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.746573 (E_RNA)
where:
Base-Base interactions energy: -239.894
where: short stacking energy: -113.477
Base-Backbone interact. energy: -0.332
local terms energy: -122.520218
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -32.642
flat angles C4'-P-C4' energy: -21.068
flat angles P-C4'-P energy: -17.282
tors. eta vs tors. theta energy: -24.275
Dist. restrs. and SS energy: 5.878 (S_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: 115
Temperature: 1.300000
Total energy: -286.106613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.106613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.472022 (E_RNA)
where:
Base-Base interactions energy: -172.633
where: short stacking energy: -86.383
Base-Backbone interact. energy: 0.741
local terms energy: -119.580764
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -27.510
flat angles P-C4'-P energy: -17.894
tors. eta vs tors. theta energy: -22.394
Dist. restrs. and SS energy: 5.365 (S_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: 115
Temperature: 1.350000
Total energy: -222.800194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.800194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.152141 (E_RNA)
where:
Base-Base interactions energy: -117.603
where: short stacking energy: -63.563
Base-Backbone interact. energy: 1.653
local terms energy: -111.847488
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -29.148
flat angles C4'-P-C4' energy: -29.568
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -7.757
Dist. restrs. and SS energy: 4.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -560.747102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.747102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.195146 (E_RNA)
where:
Base-Base interactions energy: -368.142
where: short stacking energy: -163.887
Base-Backbone interact. energy: -0.165
local terms energy: -197.888714
where:
bonds (distance) C4'-P energy: -41.655
bonds (distance) P-C4' energy: -37.486
flat angles C4'-P-C4' energy: -39.839
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -55.573
Dist. restrs. and SS energy: 5.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -550.796971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.796971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.406954 (E_RNA)
where:
Base-Base interactions energy: -368.039
where: short stacking energy: -162.382
Base-Backbone interact. energy: -0.971
local terms energy: -187.396608
where:
bonds (distance) C4'-P energy: -35.576
bonds (distance) P-C4' energy: -34.855
flat angles C4'-P-C4' energy: -34.553
flat angles P-C4'-P energy: -30.960
tors. eta vs tors. theta energy: -51.452
Dist. restrs. and SS energy: 5.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -487.884976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.884976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.132096 (E_RNA)
where:
Base-Base interactions energy: -330.809
where: short stacking energy: -146.242
Base-Backbone interact. energy: -0.799
local terms energy: -162.207320
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -31.446
flat angles C4'-P-C4' energy: -33.556
flat angles P-C4'-P energy: -25.836
tors. eta vs tors. theta energy: -45.382
Dist. restrs. and SS energy: 5.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -495.495852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.495852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.973577 (E_RNA)
where:
Base-Base interactions energy: -334.392
where: short stacking energy: -135.523
Base-Backbone interact. energy: -0.863
local terms energy: -166.718137
where:
bonds (distance) C4'-P energy: -35.837
bonds (distance) P-C4' energy: -35.413
flat angles C4'-P-C4' energy: -26.317
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -44.574
Dist. restrs. and SS energy: 6.478 (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: 4
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -430.416204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.416204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.140700 (E_RNA)
where:
Base-Base interactions energy: -298.126
where: short stacking energy: -124.825
Base-Backbone interact. energy: -1.743
local terms energy: -140.271510
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -35.522
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -14.306
tors. eta vs tors. theta energy: -30.730
Dist. restrs. and SS energy: 9.724 (S_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: 116
Temperature: 1.150000
Total energy: -430.933653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.933653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.006250 (E_RNA)
where:
Base-Base interactions energy: -301.946
where: short stacking energy: -128.701
Base-Backbone interact. energy: -0.225
local terms energy: -134.835798
where:
bonds (distance) C4'-P energy: -31.605
bonds (distance) P-C4' energy: -22.134
flat angles C4'-P-C4' energy: -23.833
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -34.016
Dist. restrs. and SS energy: 6.073 (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: 9
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -365.514197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.514197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.516160 (E_RNA)
where:
Base-Base interactions energy: -226.601
where: short stacking energy: -109.588
Base-Backbone interact. energy: -0.753
local terms energy: -145.162438
where:
bonds (distance) C4'-P energy: -34.189
bonds (distance) P-C4' energy: -31.173
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -18.600
tors. eta vs tors. theta energy: -30.959
Dist. restrs. and SS energy: 7.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -411.855542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.855542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.961217 (E_RNA)
where:
Base-Base interactions energy: -270.305
where: short stacking energy: -131.431
Base-Backbone interact. energy: -0.111
local terms energy: -148.254707
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -28.595
flat angles C4'-P-C4' energy: -35.549
flat angles P-C4'-P energy: -16.015
tors. eta vs tors. theta energy: -41.372
Dist. restrs. and SS energy: 6.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -274.294067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.294067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.305873 (E_RNA)
where:
Base-Base interactions energy: -163.920
where: short stacking energy: -82.489
Base-Backbone interact. energy: -0.554
local terms energy: -116.831813
where:
bonds (distance) C4'-P energy: -21.294
bonds (distance) P-C4' energy: -31.196
flat angles C4'-P-C4' energy: -30.909
flat angles P-C4'-P energy: -17.282
tors. eta vs tors. theta energy: -16.150
Dist. restrs. and SS energy: 7.012 (S_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: 116
Temperature: 1.350000
Total energy: -183.825523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.825523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.260428 (E_RNA)
where:
Base-Base interactions energy: -93.178
where: short stacking energy: -62.949
Base-Backbone interact. energy: 2.584
local terms energy: -98.665941
where:
bonds (distance) C4'-P energy: -20.036
bonds (distance) P-C4' energy: -23.681
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -19.011
tors. eta vs tors. theta energy: -8.163
Dist. restrs. and SS energy: 5.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -568.347003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.347003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.682940 (E_RNA)
where:
Base-Base interactions energy: -384.973
where: short stacking energy: -174.756
Base-Backbone interact. energy: -0.006
local terms energy: -189.704166
where:
bonds (distance) C4'-P energy: -37.020
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -36.001
flat angles P-C4'-P energy: -29.778
tors. eta vs tors. theta energy: -57.041
Dist. restrs. and SS energy: 6.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -550.192744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.192744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.791887 (E_RNA)
where:
Base-Base interactions energy: -361.917
where: short stacking energy: -166.360
Base-Backbone interact. energy: -0.130
local terms energy: -193.745102
where:
bonds (distance) C4'-P energy: -33.535
bonds (distance) P-C4' energy: -38.967
flat angles C4'-P-C4' energy: -37.269
flat angles P-C4'-P energy: -30.525
tors. eta vs tors. theta energy: -53.450
Dist. restrs. and SS energy: 5.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -497.304252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.304252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.391367 (E_RNA)
where:
Base-Base interactions energy: -348.706
where: short stacking energy: -142.987
Base-Backbone interact. energy: -0.460
local terms energy: -155.588856
where:
bonds (distance) C4'-P energy: -28.883
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -36.052
flat angles P-C4'-P energy: -23.776
tors. eta vs tors. theta energy: -37.836
Dist. restrs. and SS energy: 7.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -493.852288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.852288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.924596 (E_RNA)
where:
Base-Base interactions energy: -339.997
where: short stacking energy: -136.837
Base-Backbone interact. energy: -0.570
local terms energy: -159.358098
where:
bonds (distance) C4'-P energy: -33.552
bonds (distance) P-C4' energy: -33.107
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -43.594
Dist. restrs. and SS energy: 6.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -391.356219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.356219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.851275 (E_RNA)
where:
Base-Base interactions energy: -271.111
where: short stacking energy: -104.087
Base-Backbone interact. energy: -1.790
local terms energy: -127.950580
where:
bonds (distance) C4'-P energy: -14.350
bonds (distance) P-C4' energy: -31.895
flat angles C4'-P-C4' energy: -35.867
flat angles P-C4'-P energy: -18.691
tors. eta vs tors. theta energy: -27.148
Dist. restrs. and SS energy: 9.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -420.952369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.952369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.456843 (E_RNA)
where:
Base-Base interactions energy: -273.149
where: short stacking energy: -132.256
Base-Backbone interact. energy: 1.880
local terms energy: -154.187741
where:
bonds (distance) C4'-P energy: -35.331
bonds (distance) P-C4' energy: -36.236
flat angles C4'-P-C4' energy: -28.157
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -32.786
Dist. restrs. and SS energy: 4.504 (S_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: 117
Temperature: 1.200000
Total energy: -380.742226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.742226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.876367 (E_RNA)
where:
Base-Base interactions energy: -250.539
where: short stacking energy: -115.592
Base-Backbone interact. energy: 2.386
local terms energy: -137.722908
where:
bonds (distance) C4'-P energy: -24.451
bonds (distance) P-C4' energy: -25.582
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -31.609
Dist. restrs. and SS energy: 5.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -410.968985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.968985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.178979 (E_RNA)
where:
Base-Base interactions energy: -271.655
where: short stacking energy: -121.945
Base-Backbone interact. energy: -0.319
local terms energy: -145.204708
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -36.117
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -19.552
tors. eta vs tors. theta energy: -31.776
Dist. restrs. and SS energy: 6.210 (S_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: 117
Temperature: 1.300000
Total energy: -296.946641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.946641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.102749 (E_RNA)
where:
Base-Base interactions energy: -170.842
where: short stacking energy: -96.054
Base-Backbone interact. energy: -0.238
local terms energy: -133.021840
where:
bonds (distance) C4'-P energy: -31.421
bonds (distance) P-C4' energy: -33.606
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -17.697
tors. eta vs tors. theta energy: -21.644
Dist. restrs. and SS energy: 7.156 (S_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: 117
Temperature: 1.350000
Total energy: -200.566096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.566096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.550496 (E_RNA)
where:
Base-Base interactions energy: -90.018
where: short stacking energy: -54.344
Base-Backbone interact. energy: -1.193
local terms energy: -115.994075
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -32.839
flat angles C4'-P-C4' energy: -25.212
flat angles P-C4'-P energy: -21.345
tors. eta vs tors. theta energy: -13.452
Dist. restrs. and SS energy: 5.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -561.706242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.706242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.982655 (E_RNA)
where:
Base-Base interactions energy: -376.117
where: short stacking energy: -170.854
Base-Backbone interact. energy: -0.193
local terms energy: -190.672638
where:
bonds (distance) C4'-P energy: -34.109
bonds (distance) P-C4' energy: -31.486
flat angles C4'-P-C4' energy: -40.208
flat angles P-C4'-P energy: -31.786
tors. eta vs tors. theta energy: -53.084
Dist. restrs. and SS energy: 5.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -527.296043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.296043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.105732 (E_RNA)
where:
Base-Base interactions energy: -350.697
where: short stacking energy: -174.349
Base-Backbone interact. energy: -0.002
local terms energy: -182.406728
where:
bonds (distance) C4'-P energy: -31.963
bonds (distance) P-C4' energy: -35.497
flat angles C4'-P-C4' energy: -35.612
flat angles P-C4'-P energy: -24.768
tors. eta vs tors. theta energy: -54.566
Dist. restrs. and SS energy: 5.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -503.601765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.601765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.548479 (E_RNA)
where:
Base-Base interactions energy: -340.400
where: short stacking energy: -144.462
Base-Backbone interact. energy: -0.195
local terms energy: -168.954047
where:
bonds (distance) C4'-P energy: -32.758
bonds (distance) P-C4' energy: -32.984
flat angles C4'-P-C4' energy: -37.086
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -40.197
Dist. restrs. and SS energy: 5.947 (S_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: 118
Temperature: 1.050000
Total energy: -467.199598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.199598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.131683 (E_RNA)
where:
Base-Base interactions energy: -328.766
where: short stacking energy: -139.848
Base-Backbone interact. energy: -0.849
local terms energy: -144.516268
where:
bonds (distance) C4'-P energy: -25.173
bonds (distance) P-C4' energy: -31.723
flat angles C4'-P-C4' energy: -33.387
flat angles P-C4'-P energy: -17.648
tors. eta vs tors. theta energy: -36.586
Dist. restrs. and SS energy: 6.932 (S_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: 118
Temperature: 1.100000
Total energy: -444.021942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.021942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.269303 (E_RNA)
where:
Base-Base interactions energy: -296.999
where: short stacking energy: -149.045
Base-Backbone interact. energy: -0.282
local terms energy: -152.987602
where:
bonds (distance) C4'-P energy: -33.918
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -19.209
tors. eta vs tors. theta energy: -40.567
Dist. restrs. and SS energy: 6.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -414.282169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.282169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.646189 (E_RNA)
where:
Base-Base interactions energy: -289.532
where: short stacking energy: -110.797
Base-Backbone interact. energy: -1.194
local terms energy: -132.919988
where:
bonds (distance) C4'-P energy: -23.180
bonds (distance) P-C4' energy: -31.860
flat angles C4'-P-C4' energy: -27.102
flat angles P-C4'-P energy: -24.658
tors. eta vs tors. theta energy: -26.120
Dist. restrs. and SS energy: 9.364 (S_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: 118
Temperature: 1.200000
Total energy: -429.913926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.913926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.602841 (E_RNA)
where:
Base-Base interactions energy: -304.365
where: short stacking energy: -130.026
Base-Backbone interact. energy: -0.552
local terms energy: -132.221436
where:
bonds (distance) C4'-P energy: -20.916
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -27.060
flat angles P-C4'-P energy: -21.976
tors. eta vs tors. theta energy: -35.796
Dist. restrs. and SS energy: 5.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -367.337410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.337410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.322904 (E_RNA)
where:
Base-Base interactions energy: -233.948
where: short stacking energy: -100.245
Base-Backbone interact. energy: -0.471
local terms energy: -139.903700
where:
bonds (distance) C4'-P energy: -30.197
bonds (distance) P-C4' energy: -35.258
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -24.886
Dist. restrs. and SS energy: 6.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -298.194427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.194427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.420487 (E_RNA)
where:
Base-Base interactions energy: -193.809
where: short stacking energy: -88.809
Base-Backbone interact. energy: -1.595
local terms energy: -109.016462
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -21.196
flat angles P-C4'-P energy: -15.201
tors. eta vs tors. theta energy: -17.852
Dist. restrs. and SS energy: 6.226 (S_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: 118
Temperature: 1.350000
Total energy: -201.568447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.568447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.044362 (E_RNA)
where:
Base-Base interactions energy: -92.961
where: short stacking energy: -48.821
Base-Backbone interact. energy: -0.436
local terms energy: -116.647117
where:
bonds (distance) C4'-P energy: -26.405
bonds (distance) P-C4' energy: -32.664
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -0.818
Dist. restrs. and SS energy: 8.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -560.673705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.673705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.539287 (E_RNA)
where:
Base-Base interactions energy: -377.526
where: short stacking energy: -158.739
Base-Backbone interact. energy: -0.004
local terms energy: -190.008952
where:
bonds (distance) C4'-P energy: -38.369
bonds (distance) P-C4' energy: -36.498
flat angles C4'-P-C4' energy: -38.940
flat angles P-C4'-P energy: -25.795
tors. eta vs tors. theta energy: -50.407
Dist. restrs. and SS energy: 6.866 (S_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: 119
Temperature: 0.950000
Total energy: -519.792739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.792739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.997033 (E_RNA)
where:
Base-Base interactions energy: -363.087
where: short stacking energy: -145.746
Base-Backbone interact. energy: 0.510
local terms energy: -163.419441
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -30.477
flat angles C4'-P-C4' energy: -34.232
flat angles P-C4'-P energy: -27.608
tors. eta vs tors. theta energy: -42.967
Dist. restrs. and SS energy: 6.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -515.121045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.121045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.103110 (E_RNA)
where:
Base-Base interactions energy: -355.703
where: short stacking energy: -146.078
Base-Backbone interact. energy: -1.959
local terms energy: -163.440721
where:
bonds (distance) C4'-P energy: -29.206
bonds (distance) P-C4' energy: -27.950
flat angles C4'-P-C4' energy: -38.952
flat angles P-C4'-P energy: -26.522
tors. eta vs tors. theta energy: -40.811
Dist. restrs. and SS energy: 5.982 (S_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: 119
Temperature: 1.050000
Total energy: -486.360073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.360073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.381657 (E_RNA)
where:
Base-Base interactions energy: -346.128
where: short stacking energy: -141.420
Base-Backbone interact. energy: 0.507
local terms energy: -147.759767
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -34.780
flat angles C4'-P-C4' energy: -32.109
flat angles P-C4'-P energy: -20.858
tors. eta vs tors. theta energy: -41.675
Dist. restrs. and SS energy: 6.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -462.106458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.106458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.116329 (E_RNA)
where:
Base-Base interactions energy: -324.797
where: short stacking energy: -127.485
Base-Backbone interact. energy: -0.438
local terms energy: -142.881719
where:
bonds (distance) C4'-P energy: -24.003
bonds (distance) P-C4' energy: -28.117
flat angles C4'-P-C4' energy: -35.384
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -35.014
Dist. restrs. and SS energy: 6.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -464.246448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.246448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.437911 (E_RNA)
where:
Base-Base interactions energy: -312.152
where: short stacking energy: -150.393
Base-Backbone interact. energy: -0.779
local terms energy: -157.507254
where:
bonds (distance) C4'-P energy: -30.604
bonds (distance) P-C4' energy: -29.328
flat angles C4'-P-C4' energy: -27.969
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -48.834
Dist. restrs. and SS energy: 6.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -382.219138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.219138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.771362 (E_RNA)
where:
Base-Base interactions energy: -253.225
where: short stacking energy: -95.507
Base-Backbone interact. energy: 5.515
local terms energy: -142.061639
where:
bonds (distance) C4'-P energy: -34.761
bonds (distance) P-C4' energy: -34.910
flat angles C4'-P-C4' energy: -30.838
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -20.870
Dist. restrs. and SS energy: 7.552 (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: 9
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -353.588524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.588524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.094838 (E_RNA)
where:
Base-Base interactions energy: -230.388
where: short stacking energy: -104.865
Base-Backbone interact. energy: -0.923
local terms energy: -126.783440
where:
bonds (distance) C4'-P energy: -33.502
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -28.114
flat angles P-C4'-P energy: -15.853
tors. eta vs tors. theta energy: -24.010
Dist. restrs. and SS energy: 4.506 (S_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: 119
Temperature: 1.300000
Total energy: -289.138730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.138730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.348790 (E_RNA)
where:
Base-Base interactions energy: -180.175
where: short stacking energy: -99.903
Base-Backbone interact. energy: 1.143
local terms energy: -115.316326
where:
bonds (distance) C4'-P energy: -32.586
bonds (distance) P-C4' energy: -31.972
flat angles C4'-P-C4' energy: -18.171
flat angles P-C4'-P energy: -16.317
tors. eta vs tors. theta energy: -16.270
Dist. restrs. and SS energy: 5.210 (S_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: 119
Temperature: 1.350000
Total energy: -221.862137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.862137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.744139 (E_RNA)
where:
Base-Base interactions energy: -124.469
where: short stacking energy: -72.996
Base-Backbone interact. energy: 1.567
local terms energy: -108.841948
where:
bonds (distance) C4'-P energy: -17.754
bonds (distance) P-C4' energy: -34.079
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -7.897
Dist. restrs. and SS energy: 9.882 (S_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: 120
Temperature: 0.900000
Total energy: -554.212907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.212907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.378414 (E_RNA)
where:
Base-Base interactions energy: -370.261
where: short stacking energy: -169.793
Base-Backbone interact. energy: -0.146
local terms energy: -189.971601
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -37.909
flat angles C4'-P-C4' energy: -38.831
flat angles P-C4'-P energy: -28.605
tors. eta vs tors. theta energy: -54.013
Dist. restrs. and SS energy: 6.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -513.152273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.152273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.965650 (E_RNA)
where:
Base-Base interactions energy: -358.653
where: short stacking energy: -149.007
Base-Backbone interact. energy: -0.392
local terms energy: -159.920008
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -25.795
tors. eta vs tors. theta energy: -42.575
Dist. restrs. and SS energy: 5.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -527.131505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.131505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.413457 (E_RNA)
where:
Base-Base interactions energy: -367.788
where: short stacking energy: -160.258
Base-Backbone interact. energy: -0.596
local terms energy: -165.028904
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -33.753
flat angles C4'-P-C4' energy: -31.350
flat angles P-C4'-P energy: -27.582
tors. eta vs tors. theta energy: -47.704
Dist. restrs. and SS energy: 6.282 (S_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: 120
Temperature: 1.050000
Total energy: -482.298209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.298209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.526818 (E_RNA)
where:
Base-Base interactions energy: -332.986
where: short stacking energy: -135.679
Base-Backbone interact. energy: -0.258
local terms energy: -156.505508
where:
bonds (distance) C4'-P energy: -29.978
bonds (distance) P-C4' energy: -32.152
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -14.045
tors. eta vs tors. theta energy: -47.278
Dist. restrs. and SS energy: 7.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -473.106942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.106942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.421167 (E_RNA)
where:
Base-Base interactions energy: -324.606
where: short stacking energy: -145.974
Base-Backbone interact. energy: -0.849
local terms energy: -153.966743
where:
bonds (distance) C4'-P energy: -24.112
bonds (distance) P-C4' energy: -27.989
flat angles C4'-P-C4' energy: -35.814
flat angles P-C4'-P energy: -25.104
tors. eta vs tors. theta energy: -40.947
Dist. restrs. and SS energy: 6.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -433.571708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.571708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.313672 (E_RNA)
where:
Base-Base interactions energy: -280.792
where: short stacking energy: -114.666
Base-Backbone interact. energy: -1.143
local terms energy: -157.378737
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -34.407
flat angles C4'-P-C4' energy: -35.288
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -38.383
Dist. restrs. and SS energy: 5.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -405.871200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.871200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.710414 (E_RNA)
where:
Base-Base interactions energy: -279.312
where: short stacking energy: -119.510
Base-Backbone interact. energy: -0.831
local terms energy: -134.109184
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -37.559
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -14.418
tors. eta vs tors. theta energy: -29.122
Dist. restrs. and SS energy: 7.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -336.773512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.773512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.014440 (E_RNA)
where:
Base-Base interactions energy: -216.732
where: short stacking energy: -108.088
Base-Backbone interact. energy: -0.409
local terms energy: -126.532049
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -25.160
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -25.578
Dist. restrs. and SS energy: 5.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -250.482521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.482521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.602672 (E_RNA)
where:
Base-Base interactions energy: -147.843
where: short stacking energy: -84.894
Base-Backbone interact. energy: -0.546
local terms energy: -112.213330
where:
bonds (distance) C4'-P energy: -24.460
bonds (distance) P-C4' energy: -33.441
flat angles C4'-P-C4' energy: -26.126
flat angles P-C4'-P energy: -13.423
tors. eta vs tors. theta energy: -14.763
Dist. restrs. and SS energy: 10.120 (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: 5
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -160.678956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.678956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.811111 (E_RNA)
where:
Base-Base interactions energy: -81.631
where: short stacking energy: -57.343
Base-Backbone interact. energy: 0.992
local terms energy: -96.171248
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -12.628
tors. eta vs tors. theta energy: -0.238
Dist. restrs. and SS energy: 16.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -548.873244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.873244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.278616 (E_RNA)
where:
Base-Base interactions energy: -364.285
where: short stacking energy: -169.709
Base-Backbone interact. energy: -0.364
local terms energy: -190.629566
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -36.878
flat angles C4'-P-C4' energy: -39.713
flat angles P-C4'-P energy: -28.446
tors. eta vs tors. theta energy: -59.714
Dist. restrs. and SS energy: 6.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -544.919586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.919586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.770160 (E_RNA)
where:
Base-Base interactions energy: -367.296
where: short stacking energy: -151.111
Base-Backbone interact. energy: -0.492
local terms energy: -182.982033
where:
bonds (distance) C4'-P energy: -39.400
bonds (distance) P-C4' energy: -33.777
flat angles C4'-P-C4' energy: -33.731
flat angles P-C4'-P energy: -26.522
tors. eta vs tors. theta energy: -49.551
Dist. restrs. and SS energy: 5.851 (S_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: 121
Temperature: 1.000000
Total energy: -527.100539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.100539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.703645 (E_RNA)
where:
Base-Base interactions energy: -359.902
where: short stacking energy: -160.558
Base-Backbone interact. energy: 0.042
local terms energy: -172.842996
where:
bonds (distance) C4'-P energy: -34.743
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -37.189
flat angles P-C4'-P energy: -24.552
tors. eta vs tors. theta energy: -50.517
Dist. restrs. and SS energy: 5.603 (S_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: 121
Temperature: 1.050000
Total energy: -475.227370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.227370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.433904 (E_RNA)
where:
Base-Base interactions energy: -318.929
where: short stacking energy: -155.602
Base-Backbone interact. energy: -0.642
local terms energy: -162.863107
where:
bonds (distance) C4'-P energy: -35.273
bonds (distance) P-C4' energy: -28.653
flat angles C4'-P-C4' energy: -35.152
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -44.391
Dist. restrs. and SS energy: 7.207 (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: 6
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -491.019974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.019974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.994493 (E_RNA)
where:
Base-Base interactions energy: -335.654
where: short stacking energy: -137.838
Base-Backbone interact. energy: -0.647
local terms energy: -159.692981
where:
bonds (distance) C4'-P energy: -30.902
bonds (distance) P-C4' energy: -37.155
flat angles C4'-P-C4' energy: -32.980
flat angles P-C4'-P energy: -20.370
tors. eta vs tors. theta energy: -38.286
Dist. restrs. and SS energy: 4.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -435.503462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.503462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.639304 (E_RNA)
where:
Base-Base interactions energy: -296.786
where: short stacking energy: -139.370
Base-Backbone interact. energy: 0.693
local terms energy: -146.546811
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -36.268
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -17.844
tors. eta vs tors. theta energy: -37.246
Dist. restrs. and SS energy: 7.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -392.420299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.420299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.321803 (E_RNA)
where:
Base-Base interactions energy: -262.156
where: short stacking energy: -109.365
Base-Backbone interact. energy: 0.602
local terms energy: -139.767679
where:
bonds (distance) C4'-P energy: -35.507
bonds (distance) P-C4' energy: -31.256
flat angles C4'-P-C4' energy: -33.887
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -23.900
Dist. restrs. and SS energy: 8.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -314.906245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.906245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.557845 (E_RNA)
where:
Base-Base interactions energy: -194.431
where: short stacking energy: -109.084
Base-Backbone interact. energy: -0.871
local terms energy: -125.256002
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -22.495
flat angles C4'-P-C4' energy: -21.519
flat angles P-C4'-P energy: -25.235
tors. eta vs tors. theta energy: -27.514
Dist. restrs. and SS energy: 5.652 (S_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: 121
Temperature: 1.300000
Total energy: -294.189335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.189335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.446985 (E_RNA)
where:
Base-Base interactions energy: -180.767
where: short stacking energy: -99.714
Base-Backbone interact. energy: -0.170
local terms energy: -118.510588
where:
bonds (distance) C4'-P energy: -33.600
bonds (distance) P-C4' energy: -26.352
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -8.656
tors. eta vs tors. theta energy: -19.938
Dist. restrs. and SS energy: 5.258 (S_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: 121
Temperature: 1.350000
Total energy: -140.294614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.294614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.588256 (E_RNA)
where:
Base-Base interactions energy: -60.163
where: short stacking energy: -43.829
Base-Backbone interact. energy: -0.765
local terms energy: -92.659511
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -30.707
flat angles C4'-P-C4' energy: -23.099
flat angles P-C4'-P energy: -11.759
tors. eta vs tors. theta energy: 1.653
Dist. restrs. and SS energy: 13.294 (S_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: 122
Temperature: 0.900000
Total energy: -552.559464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.559464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.830296 (E_RNA)
where:
Base-Base interactions energy: -368.948
where: short stacking energy: -175.446
Base-Backbone interact. energy: -0.005
local terms energy: -188.877938
where:
bonds (distance) C4'-P energy: -31.350
bonds (distance) P-C4' energy: -35.914
flat angles C4'-P-C4' energy: -39.671
flat angles P-C4'-P energy: -27.782
tors. eta vs tors. theta energy: -54.161
Dist. restrs. and SS energy: 5.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -532.140476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.140476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.406563 (E_RNA)
where:
Base-Base interactions energy: -357.950
where: short stacking energy: -152.435
Base-Backbone interact. energy: -0.391
local terms energy: -179.066101
where:
bonds (distance) C4'-P energy: -34.515
bonds (distance) P-C4' energy: -35.770
flat angles C4'-P-C4' energy: -37.890
flat angles P-C4'-P energy: -27.490
tors. eta vs tors. theta energy: -43.401
Dist. restrs. and SS energy: 5.266 (S_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: 122
Temperature: 1.000000
Total energy: -501.751365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.751365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.578045 (E_RNA)
where:
Base-Base interactions energy: -334.063
where: short stacking energy: -155.573
Base-Backbone interact. energy: -1.001
local terms energy: -172.514527
where:
bonds (distance) C4'-P energy: -22.966
bonds (distance) P-C4' energy: -36.719
flat angles C4'-P-C4' energy: -39.054
flat angles P-C4'-P energy: -26.757
tors. eta vs tors. theta energy: -47.019
Dist. restrs. and SS energy: 5.827 (S_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: 122
Temperature: 1.050000
Total energy: -484.356609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.356609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.743557 (E_RNA)
where:
Base-Base interactions energy: -322.973
where: short stacking energy: -143.491
Base-Backbone interact. energy: -0.230
local terms energy: -166.540791
where:
bonds (distance) C4'-P energy: -35.658
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -37.186
flat angles P-C4'-P energy: -22.481
tors. eta vs tors. theta energy: -41.243
Dist. restrs. and SS energy: 5.387 (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: 6
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -475.369685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.369685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.650555 (E_RNA)
where:
Base-Base interactions energy: -323.039
where: short stacking energy: -133.065
Base-Backbone interact. energy: 0.152
local terms energy: -157.958322
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -29.599
flat angles C4'-P-C4' energy: -36.556
flat angles P-C4'-P energy: -24.233
tors. eta vs tors. theta energy: -39.121
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -431.050185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.050185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.568074 (E_RNA)
where:
Base-Base interactions energy: -291.736
where: short stacking energy: -131.616
Base-Backbone interact. energy: -0.193
local terms energy: -145.639809
where:
bonds (distance) C4'-P energy: -26.939
bonds (distance) P-C4' energy: -32.372
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -18.671
tors. eta vs tors. theta energy: -36.138
Dist. restrs. and SS energy: 6.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -380.397815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.397815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.676630 (E_RNA)
where:
Base-Base interactions energy: -268.914
where: short stacking energy: -107.440
Base-Backbone interact. energy: 0.463
local terms energy: -119.225513
where:
bonds (distance) C4'-P energy: -14.471
bonds (distance) P-C4' energy: -35.263
flat angles C4'-P-C4' energy: -28.748
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -22.404
Dist. restrs. and SS energy: 7.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -327.085681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.085681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.503107 (E_RNA)
where:
Base-Base interactions energy: -217.221
where: short stacking energy: -115.035
Base-Backbone interact. energy: -0.714
local terms energy: -114.568634
where:
bonds (distance) C4'-P energy: -22.057
bonds (distance) P-C4' energy: -28.621
flat angles C4'-P-C4' energy: -22.358
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -26.751
Dist. restrs. and SS energy: 5.417 (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: 1
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -268.678450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.678450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.203979 (E_RNA)
where:
Base-Base interactions energy: -169.439
where: short stacking energy: -74.689
Base-Backbone interact. energy: 1.660
local terms energy: -107.425680
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -24.582
flat angles C4'-P-C4' energy: -22.523
flat angles P-C4'-P energy: -14.466
tors. eta vs tors. theta energy: -18.930
Dist. restrs. and SS energy: 6.526 (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: 5
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -154.129897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.129897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.781791 (E_RNA)
where:
Base-Base interactions energy: -67.610
where: short stacking energy: -44.379
Base-Backbone interact. energy: -0.405
local terms energy: -94.766770
where:
bonds (distance) C4'-P energy: -34.792
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -28.034
flat angles P-C4'-P energy: -8.389
tors. eta vs tors. theta energy: 3.495
Dist. restrs. and SS energy: 8.652 (S_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: 123
Temperature: 0.900000
Total energy: -559.772281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.772281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.777378 (E_RNA)
where:
Base-Base interactions energy: -378.950
where: short stacking energy: -168.705
Base-Backbone interact. energy: -0.170
local terms energy: -186.656765
where:
bonds (distance) C4'-P energy: -34.363
bonds (distance) P-C4' energy: -35.289
flat angles C4'-P-C4' energy: -37.105
flat angles P-C4'-P energy: -27.353
tors. eta vs tors. theta energy: -52.547
Dist. restrs. and SS energy: 6.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -518.201596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.201596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.205161 (E_RNA)
where:
Base-Base interactions energy: -335.531
where: short stacking energy: -147.134
Base-Backbone interact. energy: -0.019
local terms energy: -188.655561
where:
bonds (distance) C4'-P energy: -33.173
bonds (distance) P-C4' energy: -37.460
flat angles C4'-P-C4' energy: -36.069
flat angles P-C4'-P energy: -30.054
tors. eta vs tors. theta energy: -51.899
Dist. restrs. and SS energy: 6.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -496.746510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.746510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.449391 (E_RNA)
where:
Base-Base interactions energy: -345.840
where: short stacking energy: -142.336
Base-Backbone interact. energy: -0.320
local terms energy: -156.289086
where:
bonds (distance) C4'-P energy: -33.575
bonds (distance) P-C4' energy: -31.555
flat angles C4'-P-C4' energy: -29.290
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -39.716
Dist. restrs. and SS energy: 5.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -495.851757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.851757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.881300 (E_RNA)
where:
Base-Base interactions energy: -342.056
where: short stacking energy: -138.090
Base-Backbone interact. energy: -0.597
local terms energy: -159.738818
where:
bonds (distance) C4'-P energy: -27.702
bonds (distance) P-C4' energy: -30.739
flat angles C4'-P-C4' energy: -29.821
flat angles P-C4'-P energy: -26.399
tors. eta vs tors. theta energy: -45.079
Dist. restrs. and SS energy: 5.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -482.071723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.071723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.963408 (E_RNA)
where:
Base-Base interactions energy: -326.730
where: short stacking energy: -148.707
Base-Backbone interact. energy: -0.904
local terms energy: -161.050186
where:
bonds (distance) C4'-P energy: -25.745
bonds (distance) P-C4' energy: -29.911
flat angles C4'-P-C4' energy: -39.582
flat angles P-C4'-P energy: -19.645
tors. eta vs tors. theta energy: -46.167
Dist. restrs. and SS energy: 5.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -353.838907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.838907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.248218 (E_RNA)
where:
Base-Base interactions energy: -244.818
where: short stacking energy: -97.333
Base-Backbone interact. energy: -0.538
local terms energy: -116.891918
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -13.811
tors. eta vs tors. theta energy: -14.244
Dist. restrs. and SS energy: 8.409 (S_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: 123
Temperature: 1.200000
Total energy: -440.008090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.008090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.725638 (E_RNA)
where:
Base-Base interactions energy: -299.219
where: short stacking energy: -134.555
Base-Backbone interact. energy: 1.641
local terms energy: -149.147374
where:
bonds (distance) C4'-P energy: -21.920
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -34.676
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -39.829
Dist. restrs. and SS energy: 6.718 (S_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: 123
Temperature: 1.250000
Total energy: -329.661620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.661620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.239482 (E_RNA)
where:
Base-Base interactions energy: -215.374
where: short stacking energy: -87.112
Base-Backbone interact. energy: -0.684
local terms energy: -120.182086
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -29.417
flat angles P-C4'-P energy: -17.844
tors. eta vs tors. theta energy: -15.320
Dist. restrs. and SS energy: 6.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -281.056627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.056627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.641034 (E_RNA)
where:
Base-Base interactions energy: -173.772
where: short stacking energy: -84.019
Base-Backbone interact. energy: -0.384
local terms energy: -111.485398
where:
bonds (distance) C4'-P energy: -35.421
bonds (distance) P-C4' energy: -27.471
flat angles C4'-P-C4' energy: -26.725
flat angles P-C4'-P energy: -9.910
tors. eta vs tors. theta energy: -11.958
Dist. restrs. and SS energy: 4.584 (S_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: 123
Temperature: 1.350000
Total energy: -148.995688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.995688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.372933 (E_RNA)
where:
Base-Base interactions energy: -66.884
where: short stacking energy: -52.116
Base-Backbone interact. energy: -0.187
local terms energy: -90.301659
where:
bonds (distance) C4'-P energy: -31.621
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -19.123
flat angles P-C4'-P energy: -5.439
tors. eta vs tors. theta energy: -6.022
Dist. restrs. and SS energy: 8.377 (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: 7
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -567.022761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.022761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.612183 (E_RNA)
where:
Base-Base interactions energy: -379.311
where: short stacking energy: -165.685
Base-Backbone interact. energy: -0.002
local terms energy: -192.299909
where:
bonds (distance) C4'-P energy: -37.494
bonds (distance) P-C4' energy: -40.169
flat angles C4'-P-C4' energy: -36.852
flat angles P-C4'-P energy: -25.689
tors. eta vs tors. theta energy: -52.096
Dist. restrs. and SS energy: 4.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -526.981152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.981152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.185012 (E_RNA)
where:
Base-Base interactions energy: -364.344
where: short stacking energy: -152.857
Base-Backbone interact. energy: 0.262
local terms energy: -169.103228
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -38.981
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -26.799
tors. eta vs tors. theta energy: -48.490
Dist. restrs. and SS energy: 6.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -515.258883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.258883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.085155 (E_RNA)
where:
Base-Base interactions energy: -342.982
where: short stacking energy: -136.616
Base-Backbone interact. energy: -1.307
local terms energy: -178.090777
where:
bonds (distance) C4'-P energy: -37.366
bonds (distance) P-C4' energy: -34.027
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -27.746
tors. eta vs tors. theta energy: -44.750
Dist. restrs. and SS energy: 6.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -482.850352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.850352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.637652 (E_RNA)
where:
Base-Base interactions energy: -338.190
where: short stacking energy: -134.993
Base-Backbone interact. energy: -0.445
local terms energy: -151.002928
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -34.095
flat angles C4'-P-C4' energy: -32.592
flat angles P-C4'-P energy: -19.789
tors. eta vs tors. theta energy: -34.629
Dist. restrs. and SS energy: 6.787 (S_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: 124
Temperature: 1.100000
Total energy: -439.333203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.333203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.423276 (E_RNA)
where:
Base-Base interactions energy: -301.922
where: short stacking energy: -142.719
Base-Backbone interact. energy: 1.124
local terms energy: -144.072592
where:
bonds (distance) C4'-P energy: -14.659
bonds (distance) P-C4' energy: -22.876
flat angles C4'-P-C4' energy: -36.111
flat angles P-C4'-P energy: -32.618
tors. eta vs tors. theta energy: -37.810
Dist. restrs. and SS energy: 5.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -336.511723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.511723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.959460 (E_RNA)
where:
Base-Base interactions energy: -219.252
where: short stacking energy: -70.444
Base-Backbone interact. energy: -0.765
local terms energy: -123.312645
where:
bonds (distance) C4'-P energy: -30.580
bonds (distance) P-C4' energy: -26.861
flat angles C4'-P-C4' energy: -33.192
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -9.878
Dist. restrs. and SS energy: 6.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -415.323158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.323158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.784637 (E_RNA)
where:
Base-Base interactions energy: -264.065
where: short stacking energy: -117.725
Base-Backbone interact. energy: 0.519
local terms energy: -157.238152
where:
bonds (distance) C4'-P energy: -30.011
bonds (distance) P-C4' energy: -39.498
flat angles C4'-P-C4' energy: -32.800
flat angles P-C4'-P energy: -19.606
tors. eta vs tors. theta energy: -35.324
Dist. restrs. and SS energy: 5.461 (S_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: 124
Temperature: 1.250000
Total energy: -333.885996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.885996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.769896 (E_RNA)
where:
Base-Base interactions energy: -223.624
where: short stacking energy: -91.890
Base-Backbone interact. energy: 0.773
local terms energy: -115.918532
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -21.027
flat angles P-C4'-P energy: -18.829
tors. eta vs tors. theta energy: -22.933
Dist. restrs. and SS energy: 4.884 (S_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: 124
Temperature: 1.300000
Total energy: -266.371085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.371085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.779911 (E_RNA)
where:
Base-Base interactions energy: -162.913
where: short stacking energy: -82.940
Base-Backbone interact. energy: 2.381
local terms energy: -112.248715
where:
bonds (distance) C4'-P energy: -28.049
bonds (distance) P-C4' energy: -27.619
flat angles C4'-P-C4' energy: -30.266
flat angles P-C4'-P energy: -13.854
tors. eta vs tors. theta energy: -12.461
Dist. restrs. and SS energy: 6.409 (S_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: 124
Temperature: 1.350000
Total energy: -151.909964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.909964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.359593 (E_RNA)
where:
Base-Base interactions energy: -58.987
where: short stacking energy: -48.133
Base-Backbone interact. energy: 0.594
local terms energy: -117.966768
where:
bonds (distance) C4'-P energy: -32.581
bonds (distance) P-C4' energy: -34.487
flat angles C4'-P-C4' energy: -34.224
flat angles P-C4'-P energy: -18.730
tors. eta vs tors. theta energy: 2.055
Dist. restrs. and SS energy: 24.450 (S_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: 125
Temperature: 0.900000
Total energy: -556.550193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.550193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.361210 (E_RNA)
where:
Base-Base interactions energy: -378.965
where: short stacking energy: -178.318
Base-Backbone interact. energy: -0.611
local terms energy: -182.784976
where:
bonds (distance) C4'-P energy: -33.475
bonds (distance) P-C4' energy: -37.774
flat angles C4'-P-C4' energy: -38.580
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -50.763
Dist. restrs. and SS energy: 5.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -512.663131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.663131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.675774 (E_RNA)
where:
Base-Base interactions energy: -341.066
where: short stacking energy: -144.691
Base-Backbone interact. energy: -1.051
local terms energy: -177.654140
where:
bonds (distance) C4'-P energy: -30.401
bonds (distance) P-C4' energy: -35.551
flat angles C4'-P-C4' energy: -38.889
flat angles P-C4'-P energy: -29.976
tors. eta vs tors. theta energy: -42.837
Dist. restrs. and SS energy: 5.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -534.762682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.762682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.347340 (E_RNA)
where:
Base-Base interactions energy: -367.007
where: short stacking energy: -144.595
Base-Backbone interact. energy: -0.036
local terms energy: -174.304024
where:
bonds (distance) C4'-P energy: -34.566
bonds (distance) P-C4' energy: -33.680
flat angles C4'-P-C4' energy: -37.370
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -44.383
Dist. restrs. and SS energy: 6.585 (S_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: 125
Temperature: 1.050000
Total energy: -486.930158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.930158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.106615 (E_RNA)
where:
Base-Base interactions energy: -332.434
where: short stacking energy: -138.597
Base-Backbone interact. energy: -0.227
local terms energy: -160.445209
where:
bonds (distance) C4'-P energy: -33.618
bonds (distance) P-C4' energy: -29.045
flat angles C4'-P-C4' energy: -36.398
flat angles P-C4'-P energy: -25.515
tors. eta vs tors. theta energy: -35.869
Dist. restrs. and SS energy: 6.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -459.636511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.636511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.844867 (E_RNA)
where:
Base-Base interactions energy: -311.397
where: short stacking energy: -134.690
Base-Backbone interact. energy: -0.449
local terms energy: -152.999784
where:
bonds (distance) C4'-P energy: -21.456
bonds (distance) P-C4' energy: -33.303
flat angles C4'-P-C4' energy: -35.745
flat angles P-C4'-P energy: -29.012
tors. eta vs tors. theta energy: -33.484
Dist. restrs. and SS energy: 5.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -466.088659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.088659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.254921 (E_RNA)
where:
Base-Base interactions energy: -326.286
where: short stacking energy: -145.347
Base-Backbone interact. energy: -0.461
local terms energy: -145.507959
where:
bonds (distance) C4'-P energy: -22.108
bonds (distance) P-C4' energy: -25.640
flat angles C4'-P-C4' energy: -34.184
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -43.976
Dist. restrs. and SS energy: 6.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -371.159115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.159115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.103555 (E_RNA)
where:
Base-Base interactions energy: -249.822
where: short stacking energy: -102.089
Base-Backbone interact. energy: 1.982
local terms energy: -131.264109
where:
bonds (distance) C4'-P energy: -26.175
bonds (distance) P-C4' energy: -36.321
flat angles C4'-P-C4' energy: -28.191
flat angles P-C4'-P energy: -19.500
tors. eta vs tors. theta energy: -21.078
Dist. restrs. and SS energy: 7.944 (S_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: 125
Temperature: 1.250000
Total energy: -311.407813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.407813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.869866 (E_RNA)
where:
Base-Base interactions energy: -200.156
where: short stacking energy: -87.130
Base-Backbone interact. energy: 1.598
local terms energy: -120.312343
where:
bonds (distance) C4'-P energy: -21.672
bonds (distance) P-C4' energy: -38.770
flat angles C4'-P-C4' energy: -23.219
flat angles P-C4'-P energy: -17.079
tors. eta vs tors. theta energy: -19.573
Dist. restrs. and SS energy: 7.462 (S_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: 125
Temperature: 1.300000
Total energy: -311.360817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.360817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.555035 (E_RNA)
where:
Base-Base interactions energy: -196.790
where: short stacking energy: -82.649
Base-Backbone interact. energy: -2.008
local terms energy: -118.756971
where:
bonds (distance) C4'-P energy: -31.075
bonds (distance) P-C4' energy: -26.973
flat angles C4'-P-C4' energy: -28.512
flat angles P-C4'-P energy: -16.331
tors. eta vs tors. theta energy: -15.865
Dist. restrs. and SS energy: 6.194 (S_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: 125
Temperature: 1.350000
Total energy: -174.145924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.145924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.401439 (E_RNA)
where:
Base-Base interactions energy: -82.625
where: short stacking energy: -58.432
Base-Backbone interact. energy: -0.186
local terms energy: -103.589908
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -27.642
flat angles C4'-P-C4' energy: -30.158
flat angles P-C4'-P energy: -11.903
tors. eta vs tors. theta energy: -7.506
Dist. restrs. and SS energy: 12.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -555.158796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.158796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.987648 (E_RNA)
where:
Base-Base interactions energy: -376.053
where: short stacking energy: -161.421
Base-Backbone interact. energy: -0.012
local terms energy: -183.922916
where:
bonds (distance) C4'-P energy: -33.359
bonds (distance) P-C4' energy: -35.703
flat angles C4'-P-C4' energy: -34.828
flat angles P-C4'-P energy: -26.768
tors. eta vs tors. theta energy: -53.265
Dist. restrs. and SS energy: 4.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -532.781883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.781883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.537782 (E_RNA)
where:
Base-Base interactions energy: -366.588
where: short stacking energy: -157.287
Base-Backbone interact. energy: -1.395
local terms energy: -172.280664
where:
bonds (distance) C4'-P energy: -21.254
bonds (distance) P-C4' energy: -33.447
flat angles C4'-P-C4' energy: -39.488
flat angles P-C4'-P energy: -27.954
tors. eta vs tors. theta energy: -50.138
Dist. restrs. and SS energy: 6.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -509.760077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.760077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.221130 (E_RNA)
where:
Base-Base interactions energy: -347.429
where: short stacking energy: -150.314
Base-Backbone interact. energy: -0.134
local terms energy: -168.658166
where:
bonds (distance) C4'-P energy: -33.286
bonds (distance) P-C4' energy: -29.785
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -28.605
tors. eta vs tors. theta energy: -45.644
Dist. restrs. and SS energy: 6.461 (S_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: 126
Temperature: 1.050000
Total energy: -515.302786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.302786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.479325 (E_RNA)
where:
Base-Base interactions energy: -359.451
where: short stacking energy: -153.377
Base-Backbone interact. energy: -0.001
local terms energy: -161.027597
where:
bonds (distance) C4'-P energy: -28.518
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -38.049
flat angles P-C4'-P energy: -19.341
tors. eta vs tors. theta energy: -46.738
Dist. restrs. and SS energy: 5.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -454.145656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.145656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.911221 (E_RNA)
where:
Base-Base interactions energy: -301.674
where: short stacking energy: -144.646
Base-Backbone interact. energy: -0.468
local terms energy: -157.769505
where:
bonds (distance) C4'-P energy: -33.189
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -20.203
tors. eta vs tors. theta energy: -41.898
Dist. restrs. and SS energy: 5.766 (S_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: 126
Temperature: 1.150000
Total energy: -452.628937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.628937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.974756 (E_RNA)
where:
Base-Base interactions energy: -312.289
where: short stacking energy: -139.137
Base-Backbone interact. energy: -0.489
local terms energy: -146.970072
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -28.992
flat angles C4'-P-C4' energy: -28.432
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -36.022
Dist. restrs. and SS energy: 5.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -366.174766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.174766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.121717 (E_RNA)
where:
Base-Base interactions energy: -233.396
where: short stacking energy: -120.886
Base-Backbone interact. energy: -0.893
local terms energy: -137.833396
where:
bonds (distance) C4'-P energy: -29.974
bonds (distance) P-C4' energy: -22.986
flat angles C4'-P-C4' energy: -37.269
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -24.013
Dist. restrs. and SS energy: 5.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -296.802219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.802219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.656681 (E_RNA)
where:
Base-Base interactions energy: -174.990
where: short stacking energy: -77.297
Base-Backbone interact. energy: -0.629
local terms energy: -129.037524
where:
bonds (distance) C4'-P energy: -32.775
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -28.552
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -13.041
Dist. restrs. and SS energy: 7.854 (S_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: 126
Temperature: 1.300000
Total energy: -290.343563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.343563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.447423 (E_RNA)
where:
Base-Base interactions energy: -186.678
where: short stacking energy: -93.086
Base-Backbone interact. energy: -0.367
local terms energy: -108.402273
where:
bonds (distance) C4'-P energy: -25.417
bonds (distance) P-C4' energy: -18.656
flat angles C4'-P-C4' energy: -31.687
flat angles P-C4'-P energy: -15.394
tors. eta vs tors. theta energy: -17.248
Dist. restrs. and SS energy: 5.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -175.244358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.244358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.428488 (E_RNA)
where:
Base-Base interactions energy: -79.087
where: short stacking energy: -51.577
Base-Backbone interact. energy: -0.096
local terms energy: -106.245659
where:
bonds (distance) C4'-P energy: -28.412
bonds (distance) P-C4' energy: -34.067
flat angles C4'-P-C4' energy: -27.264
flat angles P-C4'-P energy: -12.735
tors. eta vs tors. theta energy: -3.767
Dist. restrs. and SS energy: 10.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -556.451353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.451353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.302623 (E_RNA)
where:
Base-Base interactions energy: -374.984
where: short stacking energy: -165.946
Base-Backbone interact. energy: -0.149
local terms energy: -188.169021
where:
bonds (distance) C4'-P energy: -33.268
bonds (distance) P-C4' energy: -32.008
flat angles C4'-P-C4' energy: -42.559
flat angles P-C4'-P energy: -26.654
tors. eta vs tors. theta energy: -53.679
Dist. restrs. and SS energy: 6.851 (S_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: 127
Temperature: 0.950000
Total energy: -532.744322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.744322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.567421 (E_RNA)
where:
Base-Base interactions energy: -365.964
where: short stacking energy: -155.236
Base-Backbone interact. energy: -0.429
local terms energy: -172.509963
where:
bonds (distance) C4'-P energy: -34.098
bonds (distance) P-C4' energy: -30.281
flat angles C4'-P-C4' energy: -34.289
flat angles P-C4'-P energy: -30.251
tors. eta vs tors. theta energy: -43.591
Dist. restrs. and SS energy: 5.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -536.636180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.636180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.658578 (E_RNA)
where:
Base-Base interactions energy: -371.834
where: short stacking energy: -157.631
Base-Backbone interact. energy: -0.972
local terms energy: -169.853076
where:
bonds (distance) C4'-P energy: -36.540
bonds (distance) P-C4' energy: -33.398
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -20.789
tors. eta vs tors. theta energy: -47.324
Dist. restrs. and SS energy: 6.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -498.202926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.202926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.542492 (E_RNA)
where:
Base-Base interactions energy: -342.701
where: short stacking energy: -127.586
Base-Backbone interact. energy: -0.584
local terms energy: -161.257811
where:
bonds (distance) C4'-P energy: -29.607
bonds (distance) P-C4' energy: -35.236
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -42.202
Dist. restrs. and SS energy: 6.340 (S_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: 127
Temperature: 1.100000
Total energy: -462.714135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.714135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.246210 (E_RNA)
where:
Base-Base interactions energy: -311.565
where: short stacking energy: -145.081
Base-Backbone interact. energy: -0.733
local terms energy: -155.947375
where:
bonds (distance) C4'-P energy: -28.211
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -33.674
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -42.624
Dist. restrs. and SS energy: 5.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -441.688490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.688490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.512430 (E_RNA)
where:
Base-Base interactions energy: -284.249
where: short stacking energy: -128.003
Base-Backbone interact. energy: -0.109
local terms energy: -163.155288
where:
bonds (distance) C4'-P energy: -39.122
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -26.450
tors. eta vs tors. theta energy: -36.570
Dist. restrs. and SS energy: 5.824 (S_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: 127
Temperature: 1.200000
Total energy: -343.355540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.355540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.851459 (E_RNA)
where:
Base-Base interactions energy: -217.546
where: short stacking energy: -102.783
Base-Backbone interact. energy: 0.473
local terms energy: -134.778162
where:
bonds (distance) C4'-P energy: -30.361
bonds (distance) P-C4' energy: -29.387
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -19.084
tors. eta vs tors. theta energy: -27.231
Dist. restrs. and SS energy: 8.496 (S_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: 127
Temperature: 1.250000
Total energy: -316.103274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.103274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.602791 (E_RNA)
where:
Base-Base interactions energy: -184.826
where: short stacking energy: -93.724
Base-Backbone interact. energy: -0.832
local terms energy: -138.944853
where:
bonds (distance) C4'-P energy: -34.907
bonds (distance) P-C4' energy: -26.820
flat angles C4'-P-C4' energy: -28.871
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -29.231
Dist. restrs. and SS energy: 8.500 (S_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: 127
Temperature: 1.300000
Total energy: -254.603450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.603450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.963824 (E_RNA)
where:
Base-Base interactions energy: -148.430
where: short stacking energy: -78.353
Base-Backbone interact. energy: -0.827
local terms energy: -111.707002
where:
bonds (distance) C4'-P energy: -30.447
bonds (distance) P-C4' energy: -34.218
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -9.181
tors. eta vs tors. theta energy: -8.302
Dist. restrs. and SS energy: 6.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -238.735718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.735718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.788176 (E_RNA)
where:
Base-Base interactions energy: -136.522
where: short stacking energy: -73.406
Base-Backbone interact. energy: 0.520
local terms energy: -109.786453
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -28.373
flat angles C4'-P-C4' energy: -24.048
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -14.848
Dist. restrs. and SS energy: 7.052 (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: 3
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -550.725754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.725754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.696794 (E_RNA)
where:
Base-Base interactions energy: -378.554
where: short stacking energy: -169.118
Base-Backbone interact. energy: -0.327
local terms energy: -177.106863
where:
bonds (distance) C4'-P energy: -33.102
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -37.237
flat angles P-C4'-P energy: -26.852
tors. eta vs tors. theta energy: -49.682
Dist. restrs. and SS energy: 4.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -537.807236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.807236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.733250 (E_RNA)
where:
Base-Base interactions energy: -359.754
where: short stacking energy: -152.106
Base-Backbone interact. energy: -0.670
local terms energy: -182.308637
where:
bonds (distance) C4'-P energy: -31.074
bonds (distance) P-C4' energy: -37.748
flat angles C4'-P-C4' energy: -35.336
flat angles P-C4'-P energy: -27.107
tors. eta vs tors. theta energy: -51.044
Dist. restrs. and SS energy: 4.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -517.034344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.034344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.210270 (E_RNA)
where:
Base-Base interactions energy: -364.083
where: short stacking energy: -140.908
Base-Backbone interact. energy: -1.228
local terms energy: -156.899968
where:
bonds (distance) C4'-P energy: -35.066
bonds (distance) P-C4' energy: -26.315
flat angles C4'-P-C4' energy: -28.373
flat angles P-C4'-P energy: -24.322
tors. eta vs tors. theta energy: -42.824
Dist. restrs. and SS energy: 5.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -486.023325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.023325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.527171 (E_RNA)
where:
Base-Base interactions energy: -341.502
where: short stacking energy: -138.831
Base-Backbone interact. energy: -0.191
local terms energy: -150.834706
where:
bonds (distance) C4'-P energy: -31.131
bonds (distance) P-C4' energy: -35.313
flat angles C4'-P-C4' energy: -34.383
flat angles P-C4'-P energy: -14.392
tors. eta vs tors. theta energy: -35.616
Dist. restrs. and SS energy: 6.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -482.928606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.928606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.692553 (E_RNA)
where:
Base-Base interactions energy: -320.404
where: short stacking energy: -134.424
Base-Backbone interact. energy: -0.143
local terms energy: -170.881298
where:
bonds (distance) C4'-P energy: -35.300
bonds (distance) P-C4' energy: -28.703
flat angles C4'-P-C4' energy: -37.068
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -44.418
Dist. restrs. and SS energy: 6.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -418.068705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.068705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.009675 (E_RNA)
where:
Base-Base interactions energy: -275.929
where: short stacking energy: -116.217
Base-Backbone interact. energy: -1.495
local terms energy: -146.586052
where:
bonds (distance) C4'-P energy: -30.090
bonds (distance) P-C4' energy: -31.899
flat angles C4'-P-C4' energy: -29.513
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -33.673
Dist. restrs. and SS energy: 5.941 (S_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: 128
Temperature: 1.200000
Total energy: -324.764771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.764771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.641069 (E_RNA)
where:
Base-Base interactions energy: -186.564
where: short stacking energy: -91.610
Base-Backbone interact. energy: 0.340
local terms energy: -145.417544
where:
bonds (distance) C4'-P energy: -28.355
bonds (distance) P-C4' energy: -40.289
flat angles C4'-P-C4' energy: -30.393
flat angles P-C4'-P energy: -16.177
tors. eta vs tors. theta energy: -30.204
Dist. restrs. and SS energy: 6.876 (S_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: 128
Temperature: 1.250000
Total energy: -393.183421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.183421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.614434 (E_RNA)
where:
Base-Base interactions energy: -269.540
where: short stacking energy: -116.867
Base-Backbone interact. energy: -1.567
local terms energy: -130.508264
where:
bonds (distance) C4'-P energy: -29.882
bonds (distance) P-C4' energy: -29.913
flat angles C4'-P-C4' energy: -22.952
flat angles P-C4'-P energy: -14.114
tors. eta vs tors. theta energy: -33.646
Dist. restrs. and SS energy: 8.431 (S_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: 128
Temperature: 1.300000
Total energy: -216.205659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.205659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.165412 (E_RNA)
where:
Base-Base interactions energy: -122.851
where: short stacking energy: -73.426
Base-Backbone interact. energy: 1.796
local terms energy: -106.109991
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -26.018
flat angles C4'-P-C4' energy: -28.469
flat angles P-C4'-P energy: -16.776
tors. eta vs tors. theta energy: -9.512
Dist. restrs. and SS energy: 10.960 (S_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: 128
Temperature: 1.350000
Total energy: -221.784699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.784699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.882991 (E_RNA)
where:
Base-Base interactions energy: -125.230
where: short stacking energy: -69.943
Base-Backbone interact. energy: -0.196
local terms energy: -102.457328
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -19.364
flat angles C4'-P-C4' energy: -32.373
flat angles P-C4'-P energy: -13.165
tors. eta vs tors. theta energy: -11.349
Dist. restrs. and SS energy: 6.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -559.628542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.628542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.952069 (E_RNA)
where:
Base-Base interactions energy: -381.338
where: short stacking energy: -147.556
Base-Backbone interact. energy: -0.233
local terms energy: -185.381064
where:
bonds (distance) C4'-P energy: -32.333
bonds (distance) P-C4' energy: -36.283
flat angles C4'-P-C4' energy: -43.163
flat angles P-C4'-P energy: -27.479
tors. eta vs tors. theta energy: -46.124
Dist. restrs. and SS energy: 7.324 (S_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: 129
Temperature: 0.950000
Total energy: -543.222449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.222449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.963484 (E_RNA)
where:
Base-Base interactions energy: -367.208
where: short stacking energy: -168.669
Base-Backbone interact. energy: -0.095
local terms energy: -180.660202
where:
bonds (distance) C4'-P energy: -31.332
bonds (distance) P-C4' energy: -29.828
flat angles C4'-P-C4' energy: -39.681
flat angles P-C4'-P energy: -24.461
tors. eta vs tors. theta energy: -55.358
Dist. restrs. and SS energy: 4.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -496.046546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.046546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.098190 (E_RNA)
where:
Base-Base interactions energy: -341.330
where: short stacking energy: -140.275
Base-Backbone interact. energy: 0.090
local terms energy: -161.660910
where:
bonds (distance) C4'-P energy: -30.842
bonds (distance) P-C4' energy: -30.484
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -29.391
tors. eta vs tors. theta energy: -37.381
Dist. restrs. and SS energy: 6.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -512.610486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.610486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.000821 (E_RNA)
where:
Base-Base interactions energy: -361.740
where: short stacking energy: -149.770
Base-Backbone interact. energy: -0.784
local terms energy: -156.477423
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -30.085
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -45.343
Dist. restrs. and SS energy: 6.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -497.620048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.620048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.744652 (E_RNA)
where:
Base-Base interactions energy: -352.851
where: short stacking energy: -155.486
Base-Backbone interact. energy: -0.515
local terms energy: -155.516974
where:
bonds (distance) C4'-P energy: -31.660
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -33.591
flat angles P-C4'-P energy: -14.786
tors. eta vs tors. theta energy: -48.177
Dist. restrs. and SS energy: 6.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.138 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -421.327395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.327395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.901418 (E_RNA)
where:
Base-Base interactions energy: -286.744
where: short stacking energy: -118.803
Base-Backbone interact. energy: -0.545
local terms energy: -139.612694
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -33.473
flat angles P-C4'-P energy: -21.751
tors. eta vs tors. theta energy: -33.300
Dist. restrs. and SS energy: 5.574 (S_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: 129
Temperature: 1.200000
Total energy: -361.846555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.846555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.930874 (E_RNA)
where:
Base-Base interactions energy: -226.261
where: short stacking energy: -108.224
Base-Backbone interact. energy: -0.208
local terms energy: -143.461944
where:
bonds (distance) C4'-P energy: -34.833
bonds (distance) P-C4' energy: -29.359
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -18.892
tors. eta vs tors. theta energy: -29.699
Dist. restrs. and SS energy: 8.084 (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: 129
Temperature: 1.250000
Total energy: -390.748893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.748893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.588768 (E_RNA)
where:
Base-Base interactions energy: -265.363
where: short stacking energy: -106.731
Base-Backbone interact. energy: -0.698
local terms energy: -132.528348
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -35.956
flat angles C4'-P-C4' energy: -26.141
flat angles P-C4'-P energy: -14.045
tors. eta vs tors. theta energy: -29.651
Dist. restrs. and SS energy: 7.840 (S_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: 129
Temperature: 1.300000
Total energy: -225.541558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.541558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.530068 (E_RNA)
where:
Base-Base interactions energy: -122.944
where: short stacking energy: -54.301
Base-Backbone interact. energy: 0.299
local terms energy: -107.884658
where:
bonds (distance) C4'-P energy: -28.160
bonds (distance) P-C4' energy: -34.723
flat angles C4'-P-C4' energy: -30.839
flat angles P-C4'-P energy: -8.605
tors. eta vs tors. theta energy: -5.557
Dist. restrs. and SS energy: 4.989 (S_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: 129
Temperature: 1.350000
Total energy: -235.037418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.037418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.547972 (E_RNA)
where:
Base-Base interactions energy: -129.622
where: short stacking energy: -76.293
Base-Backbone interact. energy: -0.576
local terms energy: -110.350118
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -23.902
flat angles C4'-P-C4' energy: -28.194
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -13.215
Dist. restrs. and SS energy: 5.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -543.534334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.534334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.981130 (E_RNA)
where:
Base-Base interactions energy: -367.293
where: short stacking energy: -164.800
Base-Backbone interact. energy: -0.686
local terms energy: -182.059012
where:
bonds (distance) C4'-P energy: -37.617
bonds (distance) P-C4' energy: -33.777
flat angles C4'-P-C4' energy: -33.556
flat angles P-C4'-P energy: -26.350
tors. eta vs tors. theta energy: -50.760
Dist. restrs. and SS energy: 6.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -525.818454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.818454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.208610 (E_RNA)
where:
Base-Base interactions energy: -355.788
where: short stacking energy: -153.314
Base-Backbone interact. energy: -0.766
local terms energy: -175.654887
where:
bonds (distance) C4'-P energy: -28.596
bonds (distance) P-C4' energy: -31.385
flat angles C4'-P-C4' energy: -39.302
flat angles P-C4'-P energy: -26.696
tors. eta vs tors. theta energy: -49.675
Dist. restrs. and SS energy: 6.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -525.491007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.491007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.967314 (E_RNA)
where:
Base-Base interactions energy: -351.728
where: short stacking energy: -177.347
Base-Backbone interact. energy: -0.001
local terms energy: -179.238278
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -33.218
flat angles C4'-P-C4' energy: -31.671
flat angles P-C4'-P energy: -28.893
tors. eta vs tors. theta energy: -55.514
Dist. restrs. and SS energy: 5.476 (S_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: 130
Temperature: 1.050000
Total energy: -476.266529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.266529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.514648 (E_RNA)
where:
Base-Base interactions energy: -322.099
where: short stacking energy: -140.081
Base-Backbone interact. energy: -1.297
local terms energy: -159.172852
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -28.673
flat angles C4'-P-C4' energy: -34.067
flat angles P-C4'-P energy: -24.205
tors. eta vs tors. theta energy: -43.584
Dist. restrs. and SS energy: 6.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -500.370712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.370712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.197522 (E_RNA)
where:
Base-Base interactions energy: -353.591
where: short stacking energy: -151.074
Base-Backbone interact. energy: -0.536
local terms energy: -153.070956
where:
bonds (distance) C4'-P energy: -20.770
bonds (distance) P-C4' energy: -31.652
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -26.092
tors. eta vs tors. theta energy: -44.622
Dist. restrs. and SS energy: 6.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -435.174482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.174482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.031868 (E_RNA)
where:
Base-Base interactions energy: -290.787
where: short stacking energy: -132.237
Base-Backbone interact. energy: -0.198
local terms energy: -151.046687
where:
bonds (distance) C4'-P energy: -25.022
bonds (distance) P-C4' energy: -37.665
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -15.915
tors. eta vs tors. theta energy: -40.221
Dist. restrs. and SS energy: 6.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -372.881494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.881494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.620230 (E_RNA)
where:
Base-Base interactions energy: -231.698
where: short stacking energy: -107.783
Base-Backbone interact. energy: -0.076
local terms energy: -146.846549
where:
bonds (distance) C4'-P energy: -31.043
bonds (distance) P-C4' energy: -25.353
flat angles C4'-P-C4' energy: -34.460
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -35.033
Dist. restrs. and SS energy: 5.739 (S_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: 130
Temperature: 1.250000
Total energy: -342.075785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.075785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.113226 (E_RNA)
where:
Base-Base interactions energy: -214.715
where: short stacking energy: -97.475
Base-Backbone interact. energy: -0.269
local terms energy: -133.099008
where:
bonds (distance) C4'-P energy: -33.322
bonds (distance) P-C4' energy: -31.126
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -16.231
tors. eta vs tors. theta energy: -21.666
Dist. restrs. and SS energy: 5.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -260.885086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.885086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.305380 (E_RNA)
where:
Base-Base interactions energy: -145.984
where: short stacking energy: -78.629
Base-Backbone interact. energy: -0.430
local terms energy: -118.912760
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -38.533
flat angles C4'-P-C4' energy: -21.056
flat angles P-C4'-P energy: -15.212
tors. eta vs tors. theta energy: -19.918
Dist. restrs. and SS energy: 4.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -220.193918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.193918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.894054 (E_RNA)
where:
Base-Base interactions energy: -123.387
where: short stacking energy: -59.857
Base-Backbone interact. energy: -1.324
local terms energy: -105.183376
where:
bonds (distance) C4'-P energy: -29.860
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -27.765
flat angles P-C4'-P energy: -17.248
tors. eta vs tors. theta energy: -0.508
Dist. restrs. and SS energy: 9.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -548.529017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.529017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.416682 (E_RNA)
where:
Base-Base interactions energy: -371.448
where: short stacking energy: -170.652
Base-Backbone interact. energy: -0.258
local terms energy: -183.710857
where:
bonds (distance) C4'-P energy: -33.761
bonds (distance) P-C4' energy: -38.734
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -23.517
tors. eta vs tors. theta energy: -56.208
Dist. restrs. and SS energy: 6.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -535.129659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.129659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.664818 (E_RNA)
where:
Base-Base interactions energy: -376.914
where: short stacking energy: -152.737
Base-Backbone interact. energy: -0.233
local terms energy: -163.518332
where:
bonds (distance) C4'-P energy: -19.375
bonds (distance) P-C4' energy: -35.633
flat angles C4'-P-C4' energy: -37.841
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -48.434
Dist. restrs. and SS energy: 5.535 (S_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: 131
Temperature: 1.000000
Total energy: -529.490157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.490157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.241584 (E_RNA)
where:
Base-Base interactions energy: -372.484
where: short stacking energy: -160.527
Base-Backbone interact. energy: -0.263
local terms energy: -162.494585
where:
bonds (distance) C4'-P energy: -29.078
bonds (distance) P-C4' energy: -31.155
flat angles C4'-P-C4' energy: -35.461
flat angles P-C4'-P energy: -18.846
tors. eta vs tors. theta energy: -47.954
Dist. restrs. and SS energy: 5.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -501.627602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.627602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.041186 (E_RNA)
where:
Base-Base interactions energy: -349.070
where: short stacking energy: -145.535
Base-Backbone interact. energy: -0.520
local terms energy: -157.524142
where:
bonds (distance) C4'-P energy: -35.671
bonds (distance) P-C4' energy: -29.418
flat angles C4'-P-C4' energy: -34.911
flat angles P-C4'-P energy: -16.091
tors. eta vs tors. theta energy: -41.433
Dist. restrs. and SS energy: 5.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -475.046964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.046964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.993089 (E_RNA)
where:
Base-Base interactions energy: -327.776
where: short stacking energy: -140.255
Base-Backbone interact. energy: -1.280
local terms energy: -152.936410
where:
bonds (distance) C4'-P energy: -19.630
bonds (distance) P-C4' energy: -31.764
flat angles C4'-P-C4' energy: -35.152
flat angles P-C4'-P energy: -27.142
tors. eta vs tors. theta energy: -39.248
Dist. restrs. and SS energy: 6.946 (S_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: 131
Temperature: 1.150000
Total energy: -426.071548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.071548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.518269 (E_RNA)
where:
Base-Base interactions energy: -284.316
where: short stacking energy: -126.201
Base-Backbone interact. energy: 2.086
local terms energy: -150.288380
where:
bonds (distance) C4'-P energy: -28.467
bonds (distance) P-C4' energy: -26.242
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -22.243
tors. eta vs tors. theta energy: -39.727
Dist. restrs. and SS energy: 6.447 (S_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: 131
Temperature: 1.200000
Total energy: -366.006301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.006301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.771563 (E_RNA)
where:
Base-Base interactions energy: -238.865
where: short stacking energy: -106.713
Base-Backbone interact. energy: -0.702
local terms energy: -133.204653
where:
bonds (distance) C4'-P energy: -32.952
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -25.886
flat angles P-C4'-P energy: -23.131
tors. eta vs tors. theta energy: -25.173
Dist. restrs. and SS energy: 6.765 (S_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: 131
Temperature: 1.250000
Total energy: -365.915726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.915726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.641590 (E_RNA)
where:
Base-Base interactions energy: -240.660
where: short stacking energy: -104.255
Base-Backbone interact. energy: -1.113
local terms energy: -131.873709
where:
bonds (distance) C4'-P energy: -29.163
bonds (distance) P-C4' energy: -33.319
flat angles C4'-P-C4' energy: -29.693
flat angles P-C4'-P energy: -15.898
tors. eta vs tors. theta energy: -23.801
Dist. restrs. and SS energy: 7.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -279.266239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.266239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.789130 (E_RNA)
where:
Base-Base interactions energy: -161.649
where: short stacking energy: -80.085
Base-Backbone interact. energy: -0.372
local terms energy: -123.767355
where:
bonds (distance) C4'-P energy: -29.056
bonds (distance) P-C4' energy: -33.135
flat angles C4'-P-C4' energy: -24.793
flat angles P-C4'-P energy: -23.087
tors. eta vs tors. theta energy: -13.696
Dist. restrs. and SS energy: 6.523 (S_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: 131
Temperature: 1.350000
Total energy: -225.792307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.792307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.929891 (E_RNA)
where:
Base-Base interactions energy: -123.341
where: short stacking energy: -73.123
Base-Backbone interact. energy: -2.218
local terms energy: -109.371046
where:
bonds (distance) C4'-P energy: -31.506
bonds (distance) P-C4' energy: -29.437
flat angles C4'-P-C4' energy: -17.467
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -10.619
Dist. restrs. and SS energy: 9.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -555.414628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.414628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.242813 (E_RNA)
where:
Base-Base interactions energy: -381.165
where: short stacking energy: -163.685
Base-Backbone interact. energy: -0.438
local terms energy: -179.639552
where:
bonds (distance) C4'-P energy: -29.035
bonds (distance) P-C4' energy: -35.089
flat angles C4'-P-C4' energy: -39.058
flat angles P-C4'-P energy: -27.630
tors. eta vs tors. theta energy: -48.829
Dist. restrs. and SS energy: 5.828 (S_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: 132
Temperature: 0.950000
Total energy: -552.983338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.983338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.327392 (E_RNA)
where:
Base-Base interactions energy: -375.465
where: short stacking energy: -166.397
Base-Backbone interact. energy: -0.439
local terms energy: -183.423709
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -35.274
flat angles C4'-P-C4' energy: -38.046
flat angles P-C4'-P energy: -27.940
tors. eta vs tors. theta energy: -55.854
Dist. restrs. and SS energy: 6.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -533.500781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.500781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.571532 (E_RNA)
where:
Base-Base interactions energy: -370.669
where: short stacking energy: -163.681
Base-Backbone interact. energy: -0.175
local terms energy: -169.726964
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -30.533
flat angles C4'-P-C4' energy: -37.387
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -50.521
Dist. restrs. and SS energy: 7.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -495.646298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.646298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.871702 (E_RNA)
where:
Base-Base interactions energy: -352.326
where: short stacking energy: -144.576
Base-Backbone interact. energy: -1.182
local terms energy: -150.399989
where:
bonds (distance) C4'-P energy: -22.750
bonds (distance) P-C4' energy: -31.335
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -44.451
Dist. restrs. and SS energy: 7.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -455.006901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.006901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.227071 (E_RNA)
where:
Base-Base interactions energy: -298.094
where: short stacking energy: -129.637
Base-Backbone interact. energy: -0.291
local terms energy: -172.645510
where:
bonds (distance) C4'-P energy: -35.955
bonds (distance) P-C4' energy: -33.901
flat angles C4'-P-C4' energy: -34.911
flat angles P-C4'-P energy: -27.265
tors. eta vs tors. theta energy: -40.614
Dist. restrs. and SS energy: 14.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -407.387358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.387358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.167305 (E_RNA)
where:
Base-Base interactions energy: -279.877
where: short stacking energy: -127.267
Base-Backbone interact. energy: -0.548
local terms energy: -134.742609
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -23.437
flat angles C4'-P-C4' energy: -27.080
flat angles P-C4'-P energy: -26.829
tors. eta vs tors. theta energy: -29.863
Dist. restrs. and SS energy: 7.780 (S_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: 132
Temperature: 1.200000
Total energy: -382.572392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.572392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.383277 (E_RNA)
where:
Base-Base interactions energy: -249.566
where: short stacking energy: -120.515
Base-Backbone interact. energy: -0.064
local terms energy: -138.753233
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -32.543
flat angles C4'-P-C4' energy: -26.504
flat angles P-C4'-P energy: -17.950
tors. eta vs tors. theta energy: -36.117
Dist. restrs. and SS energy: 5.811 (S_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: 132
Temperature: 1.250000
Total energy: -311.389232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.389232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.165826 (E_RNA)
where:
Base-Base interactions energy: -196.263
where: short stacking energy: -74.016
Base-Backbone interact. energy: 0.442
local terms energy: -123.344746
where:
bonds (distance) C4'-P energy: -23.753
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -29.601
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -17.724
Dist. restrs. and SS energy: 7.777 (S_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: 132
Temperature: 1.300000
Total energy: -303.889664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.889664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.792943 (E_RNA)
where:
Base-Base interactions energy: -189.549
where: short stacking energy: -91.389
Base-Backbone interact. energy: -0.578
local terms energy: -119.665659
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -35.243
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -13.724
tors. eta vs tors. theta energy: -15.741
Dist. restrs. and SS energy: 5.903 (S_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: 132
Temperature: 1.350000
Total energy: -197.444359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.444359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.979988 (E_RNA)
where:
Base-Base interactions energy: -90.039
where: short stacking energy: -31.408
Base-Backbone interact. energy: -0.521
local terms energy: -113.420646
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -30.832
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -4.356
Dist. restrs. and SS energy: 6.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -559.300586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.300586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.863188 (E_RNA)
where:
Base-Base interactions energy: -384.255
where: short stacking energy: -170.059
Base-Backbone interact. energy: -0.878
local terms energy: -179.730924
where:
bonds (distance) C4'-P energy: -31.208
bonds (distance) P-C4' energy: -35.390
flat angles C4'-P-C4' energy: -36.884
flat angles P-C4'-P energy: -21.308
tors. eta vs tors. theta energy: -54.941
Dist. restrs. and SS energy: 5.563 (S_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: 133
Temperature: 0.950000
Total energy: -536.932723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.932723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.514998 (E_RNA)
where:
Base-Base interactions energy: -347.651
where: short stacking energy: -163.208
Base-Backbone interact. energy: -0.421
local terms energy: -195.442451
where:
bonds (distance) C4'-P energy: -39.803
bonds (distance) P-C4' energy: -30.357
flat angles C4'-P-C4' energy: -38.494
flat angles P-C4'-P energy: -30.946
tors. eta vs tors. theta energy: -55.842
Dist. restrs. and SS energy: 6.582 (S_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: 133
Temperature: 1.000000
Total energy: -528.420552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.420552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.958305 (E_RNA)
where:
Base-Base interactions energy: -363.341
where: short stacking energy: -147.517
Base-Backbone interact. energy: -0.290
local terms energy: -170.327233
where:
bonds (distance) C4'-P energy: -32.524
bonds (distance) P-C4' energy: -25.548
flat angles C4'-P-C4' energy: -37.513
flat angles P-C4'-P energy: -27.251
tors. eta vs tors. theta energy: -47.491
Dist. restrs. and SS energy: 5.538 (S_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: 133
Temperature: 1.050000
Total energy: -495.927406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.927406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.480021 (E_RNA)
where:
Base-Base interactions energy: -333.188
where: short stacking energy: -156.520
Base-Backbone interact. energy: -0.252
local terms energy: -169.039689
where:
bonds (distance) C4'-P energy: -30.960
bonds (distance) P-C4' energy: -25.291
flat angles C4'-P-C4' energy: -39.333
flat angles P-C4'-P energy: -26.370
tors. eta vs tors. theta energy: -47.086
Dist. restrs. and SS energy: 6.553 (S_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: 133
Temperature: 1.100000
Total energy: -458.948087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.948087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.195627 (E_RNA)
where:
Base-Base interactions energy: -307.304
where: short stacking energy: -138.835
Base-Backbone interact. energy: 0.532
local terms energy: -157.489612
where:
bonds (distance) C4'-P energy: -33.502
bonds (distance) P-C4' energy: -29.106
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -41.984
Dist. restrs. and SS energy: 5.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -401.294479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.294479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.008694 (E_RNA)
where:
Base-Base interactions energy: -257.295
where: short stacking energy: -118.093
Base-Backbone interact. energy: -0.774
local terms energy: -148.940168
where:
bonds (distance) C4'-P energy: -30.546
bonds (distance) P-C4' energy: -32.107
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -21.331
tors. eta vs tors. theta energy: -30.222
Dist. restrs. and SS energy: 5.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -384.370483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.370483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.040534 (E_RNA)
where:
Base-Base interactions energy: -254.729
where: short stacking energy: -124.104
Base-Backbone interact. energy: 2.193
local terms energy: -137.504882
where:
bonds (distance) C4'-P energy: -22.698
bonds (distance) P-C4' energy: -27.949
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -22.646
tors. eta vs tors. theta energy: -33.108
Dist. restrs. and SS energy: 5.670 (S_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: 133
Temperature: 1.250000
Total energy: -264.025498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.025498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.617309 (E_RNA)
where:
Base-Base interactions energy: -160.834
where: short stacking energy: -82.716
Base-Backbone interact. energy: -0.424
local terms energy: -118.566062
where:
bonds (distance) C4'-P energy: -32.682
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -12.900
tors. eta vs tors. theta energy: -13.630
Dist. restrs. and SS energy: 14.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -274.530663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.530663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.070601 (E_RNA)
where:
Base-Base interactions energy: -175.562
where: short stacking energy: -63.983
Base-Backbone interact. energy: -0.533
local terms energy: -112.862767
where:
bonds (distance) C4'-P energy: -29.220
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -26.236
flat angles P-C4'-P energy: -22.744
tors. eta vs tors. theta energy: -7.967
Dist. restrs. and SS energy: 11.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.887 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -157.818934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.818934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.251019 (E_RNA)
where:
Base-Base interactions energy: -77.247
where: short stacking energy: -38.544
Base-Backbone interact. energy: 0.293
local terms energy: -95.405199
where:
bonds (distance) C4'-P energy: -28.348
bonds (distance) P-C4' energy: -23.181
flat angles C4'-P-C4' energy: -32.398
flat angles P-C4'-P energy: -13.432
tors. eta vs tors. theta energy: 1.954
Dist. restrs. and SS energy: 14.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -561.666510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.666510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.633786 (E_RNA)
where:
Base-Base interactions energy: -383.372
where: short stacking energy: -171.700
Base-Backbone interact. energy: -0.084
local terms energy: -184.178185
where:
bonds (distance) C4'-P energy: -32.597
bonds (distance) P-C4' energy: -35.895
flat angles C4'-P-C4' energy: -37.782
flat angles P-C4'-P energy: -28.732
tors. eta vs tors. theta energy: -49.173
Dist. restrs. and SS energy: 5.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -549.182582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.182582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.395158 (E_RNA)
where:
Base-Base interactions energy: -383.465
where: short stacking energy: -163.765
Base-Backbone interact. energy: -0.376
local terms energy: -171.554136
where:
bonds (distance) C4'-P energy: -25.938
bonds (distance) P-C4' energy: -36.137
flat angles C4'-P-C4' energy: -40.610
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -48.333
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -538.259662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.259662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.304430 (E_RNA)
where:
Base-Base interactions energy: -361.253
where: short stacking energy: -174.784
Base-Backbone interact. energy: -0.383
local terms energy: -182.667718
where:
bonds (distance) C4'-P energy: -34.722
bonds (distance) P-C4' energy: -31.012
flat angles C4'-P-C4' energy: -38.657
flat angles P-C4'-P energy: -24.946
tors. eta vs tors. theta energy: -53.331
Dist. restrs. and SS energy: 6.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -518.370887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.370887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.821720 (E_RNA)
where:
Base-Base interactions energy: -354.375
where: short stacking energy: -155.332
Base-Backbone interact. energy: 0.154
local terms energy: -170.600807
where:
bonds (distance) C4'-P energy: -31.888
bonds (distance) P-C4' energy: -33.268
flat angles C4'-P-C4' energy: -35.534
flat angles P-C4'-P energy: -26.013
tors. eta vs tors. theta energy: -43.897
Dist. restrs. and SS energy: 6.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -454.153159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.153159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.339754 (E_RNA)
where:
Base-Base interactions energy: -298.302
where: short stacking energy: -130.836
Base-Backbone interact. energy: -1.914
local terms energy: -161.398158
where:
bonds (distance) C4'-P energy: -31.891
bonds (distance) P-C4' energy: -23.736
flat angles C4'-P-C4' energy: -38.823
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -44.875
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -421.075971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.075971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.841055 (E_RNA)
where:
Base-Base interactions energy: -285.372
where: short stacking energy: -131.280
Base-Backbone interact. energy: -0.273
local terms energy: -143.195595
where:
bonds (distance) C4'-P energy: -32.119
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -33.449
flat angles P-C4'-P energy: -13.593
tors. eta vs tors. theta energy: -34.019
Dist. restrs. and SS energy: 7.765 (S_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: 134
Temperature: 1.200000
Total energy: -366.542976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.542976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.336791 (E_RNA)
where:
Base-Base interactions energy: -242.405
where: short stacking energy: -99.166
Base-Backbone interact. energy: -0.095
local terms energy: -129.837104
where:
bonds (distance) C4'-P energy: -24.582
bonds (distance) P-C4' energy: -28.636
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -18.493
tors. eta vs tors. theta energy: -28.711
Dist. restrs. and SS energy: 5.794 (S_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: 134
Temperature: 1.250000
Total energy: -276.197718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.197718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.406874 (E_RNA)
where:
Base-Base interactions energy: -173.600
where: short stacking energy: -81.144
Base-Backbone interact. energy: -0.159
local terms energy: -110.647952
where:
bonds (distance) C4'-P energy: -28.865
bonds (distance) P-C4' energy: -18.363
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -8.315
Dist. restrs. and SS energy: 8.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -227.847570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.847570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.833695 (E_RNA)
where:
Base-Base interactions energy: -131.017
where: short stacking energy: -57.383
Base-Backbone interact. energy: -0.875
local terms energy: -110.941352
where:
bonds (distance) C4'-P energy: -30.331
bonds (distance) P-C4' energy: -31.991
flat angles C4'-P-C4' energy: -29.569
flat angles P-C4'-P energy: -15.183
tors. eta vs tors. theta energy: -3.867
Dist. restrs. and SS energy: 14.986 (S_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: 134
Temperature: 1.350000
Total energy: -179.368964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.368964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.908721 (E_RNA)
where:
Base-Base interactions energy: -70.200
where: short stacking energy: -42.170
Base-Backbone interact. energy: -1.119
local terms energy: -113.590171
where:
bonds (distance) C4'-P energy: -25.525
bonds (distance) P-C4' energy: -37.542
flat angles C4'-P-C4' energy: -32.211
flat angles P-C4'-P energy: -13.908
tors. eta vs tors. theta energy: -4.404
Dist. restrs. and SS energy: 5.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -558.891276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.891276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.663875 (E_RNA)
where:
Base-Base interactions energy: -381.078
where: short stacking energy: -167.299
Base-Backbone interact. energy: -0.737
local terms energy: -181.848269
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -39.657
flat angles C4'-P-C4' energy: -35.859
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -52.423
Dist. restrs. and SS energy: 4.773 (S_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: 135
Temperature: 0.950000
Total energy: -544.688949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.688949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.696769 (E_RNA)
where:
Base-Base interactions energy: -371.978
where: short stacking energy: -156.674
Base-Backbone interact. energy: -0.701
local terms energy: -178.018219
where:
bonds (distance) C4'-P energy: -29.733
bonds (distance) P-C4' energy: -30.341
flat angles C4'-P-C4' energy: -38.155
flat angles P-C4'-P energy: -28.181
tors. eta vs tors. theta energy: -51.609
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -519.447772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.447772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.938222 (E_RNA)
where:
Base-Base interactions energy: -362.993
where: short stacking energy: -159.158
Base-Backbone interact. energy: -0.013
local terms energy: -162.932105
where:
bonds (distance) C4'-P energy: -21.793
bonds (distance) P-C4' energy: -32.387
flat angles C4'-P-C4' energy: -31.690
flat angles P-C4'-P energy: -26.372
tors. eta vs tors. theta energy: -50.691
Dist. restrs. and SS energy: 6.490 (S_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: 135
Temperature: 1.050000
Total energy: -506.011846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.011846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.703426 (E_RNA)
where:
Base-Base interactions energy: -351.749
where: short stacking energy: -149.620
Base-Backbone interact. energy: -0.164
local terms energy: -159.790330
where:
bonds (distance) C4'-P energy: -32.109
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -34.375
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -43.010
Dist. restrs. and SS energy: 5.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -461.058920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.058920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.170888 (E_RNA)
where:
Base-Base interactions energy: -300.268
where: short stacking energy: -134.481
Base-Backbone interact. energy: -0.944
local terms energy: -166.118488
where:
bonds (distance) C4'-P energy: -32.789
bonds (distance) P-C4' energy: -33.765
flat angles C4'-P-C4' energy: -35.642
flat angles P-C4'-P energy: -20.994
tors. eta vs tors. theta energy: -42.929
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -416.805095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.805095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.336814 (E_RNA)
where:
Base-Base interactions energy: -282.080
where: short stacking energy: -135.699
Base-Backbone interact. energy: -0.182
local terms energy: -141.074477
where:
bonds (distance) C4'-P energy: -24.569
bonds (distance) P-C4' energy: -34.502
flat angles C4'-P-C4' energy: -32.326
flat angles P-C4'-P energy: -17.071
tors. eta vs tors. theta energy: -32.607
Dist. restrs. and SS energy: 6.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -374.475819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.475819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.459966 (E_RNA)
where:
Base-Base interactions energy: -238.197
where: short stacking energy: -103.060
Base-Backbone interact. energy: -0.055
local terms energy: -140.207206
where:
bonds (distance) C4'-P energy: -29.338
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -26.549
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -35.104
Dist. restrs. and SS energy: 3.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -248.125645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.125645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.513033 (E_RNA)
where:
Base-Base interactions energy: -134.776
where: short stacking energy: -65.518
Base-Backbone interact. energy: 1.007
local terms energy: -126.744184
where:
bonds (distance) C4'-P energy: -32.607
bonds (distance) P-C4' energy: -32.083
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -23.134
tors. eta vs tors. theta energy: -9.177
Dist. restrs. and SS energy: 12.387 (S_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: 135
Temperature: 1.300000
Total energy: -261.886069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.886069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.903883 (E_RNA)
where:
Base-Base interactions energy: -153.977
where: short stacking energy: -86.669
Base-Backbone interact. energy: 0.446
local terms energy: -115.372705
where:
bonds (distance) C4'-P energy: -23.339
bonds (distance) P-C4' energy: -30.715
flat angles C4'-P-C4' energy: -29.687
flat angles P-C4'-P energy: -18.117
tors. eta vs tors. theta energy: -13.515
Dist. restrs. and SS energy: 7.018 (S_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: 135
Temperature: 1.350000
Total energy: -169.852179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.852179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.554246 (E_RNA)
where:
Base-Base interactions energy: -81.939
where: short stacking energy: -42.451
Base-Backbone interact. energy: -0.878
local terms energy: -93.737590
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -37.192
flat angles C4'-P-C4' energy: -14.895
flat angles P-C4'-P energy: -18.086
tors. eta vs tors. theta energy: 1.385
Dist. restrs. and SS energy: 6.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -552.730056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.730056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.636772 (E_RNA)
where:
Base-Base interactions energy: -365.655
where: short stacking energy: -157.099
Base-Backbone interact. energy: -0.138
local terms energy: -192.843124
where:
bonds (distance) C4'-P energy: -37.673
bonds (distance) P-C4' energy: -36.776
flat angles C4'-P-C4' energy: -39.754
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -55.648
Dist. restrs. and SS energy: 5.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -538.898488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.898488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.928538 (E_RNA)
where:
Base-Base interactions energy: -358.290
where: short stacking energy: -176.571
Base-Backbone interact. energy: -0.155
local terms energy: -186.483499
where:
bonds (distance) C4'-P energy: -30.760
bonds (distance) P-C4' energy: -36.889
flat angles C4'-P-C4' energy: -37.884
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -54.762
Dist. restrs. and SS energy: 6.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -534.478044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.478044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.017988 (E_RNA)
where:
Base-Base interactions energy: -360.589
where: short stacking energy: -160.173
Base-Backbone interact. energy: -1.154
local terms energy: -178.275005
where:
bonds (distance) C4'-P energy: -29.714
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -36.698
flat angles P-C4'-P energy: -32.393
tors. eta vs tors. theta energy: -49.190
Dist. restrs. and SS energy: 5.540 (S_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: 136
Temperature: 1.050000
Total energy: -504.380279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.380279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.492490 (E_RNA)
where:
Base-Base interactions energy: -347.701
where: short stacking energy: -154.828
Base-Backbone interact. energy: -0.132
local terms energy: -163.050687
where:
bonds (distance) C4'-P energy: -27.307
bonds (distance) P-C4' energy: -29.275
flat angles C4'-P-C4' energy: -33.674
flat angles P-C4'-P energy: -26.120
tors. eta vs tors. theta energy: -46.675
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -504.848122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.848122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.921989 (E_RNA)
where:
Base-Base interactions energy: -347.873
where: short stacking energy: -152.784
Base-Backbone interact. energy: -0.498
local terms energy: -162.550861
where:
bonds (distance) C4'-P energy: -30.819
bonds (distance) P-C4' energy: -36.299
flat angles C4'-P-C4' energy: -32.994
flat angles P-C4'-P energy: -19.186
tors. eta vs tors. theta energy: -43.252
Dist. restrs. and SS energy: 6.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -444.553077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.553077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.748192 (E_RNA)
where:
Base-Base interactions energy: -293.368
where: short stacking energy: -136.538
Base-Backbone interact. energy: 0.213
local terms energy: -157.593085
where:
bonds (distance) C4'-P energy: -36.805
bonds (distance) P-C4' energy: -35.134
flat angles C4'-P-C4' energy: -30.070
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -34.283
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -395.193952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.193952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.736807 (E_RNA)
where:
Base-Base interactions energy: -280.600
where: short stacking energy: -117.921
Base-Backbone interact. energy: -1.154
local terms energy: -117.983136
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -22.843
flat angles P-C4'-P energy: -17.708
tors. eta vs tors. theta energy: -27.220
Dist. restrs. and SS energy: 4.543 (S_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: 136
Temperature: 1.250000
Total energy: -260.195450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.195450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.690721 (E_RNA)
where:
Base-Base interactions energy: -153.924
where: short stacking energy: -78.651
Base-Backbone interact. energy: -1.754
local terms energy: -116.013110
where:
bonds (distance) C4'-P energy: -24.354
bonds (distance) P-C4' energy: -33.771
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -17.083
tors. eta vs tors. theta energy: -10.392
Dist. restrs. and SS energy: 11.495 (S_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: 136
Temperature: 1.300000
Total energy: -294.081654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.081654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.016911 (E_RNA)
where:
Base-Base interactions energy: -176.863
where: short stacking energy: -90.611
Base-Backbone interact. energy: 0.681
local terms energy: -126.938188
where:
bonds (distance) C4'-P energy: -29.764
bonds (distance) P-C4' energy: -32.663
flat angles C4'-P-C4' energy: -27.682
flat angles P-C4'-P energy: -17.997
tors. eta vs tors. theta energy: -18.833
Dist. restrs. and SS energy: 6.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -181.996241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.996241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.840403 (E_RNA)
where:
Base-Base interactions energy: -84.951
where: short stacking energy: -37.059
Base-Backbone interact. energy: 0.427
local terms energy: -107.316034
where:
bonds (distance) C4'-P energy: -26.815
bonds (distance) P-C4' energy: -31.719
flat angles C4'-P-C4' energy: -22.758
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -1.350
Dist. restrs. and SS energy: 9.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -564.841934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.841934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.190908 (E_RNA)
where:
Base-Base interactions energy: -380.351
where: short stacking energy: -174.691
Base-Backbone interact. energy: -0.002
local terms energy: -189.837286
where:
bonds (distance) C4'-P energy: -32.377
bonds (distance) P-C4' energy: -35.717
flat angles C4'-P-C4' energy: -39.236
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: -59.880
Dist. restrs. and SS energy: 5.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -541.394625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.394625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.947282 (E_RNA)
where:
Base-Base interactions energy: -355.994
where: short stacking energy: -168.666
Base-Backbone interact. energy: -0.056
local terms energy: -189.897119
where:
bonds (distance) C4'-P energy: -31.372
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -39.729
flat angles P-C4'-P energy: -27.746
tors. eta vs tors. theta energy: -57.857
Dist. restrs. and SS energy: 4.553 (S_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: 137
Temperature: 1.000000
Total energy: -536.854398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.854398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.139839 (E_RNA)
where:
Base-Base interactions energy: -366.039
where: short stacking energy: -160.652
Base-Backbone interact. energy: -0.008
local terms energy: -176.092990
where:
bonds (distance) C4'-P energy: -25.460
bonds (distance) P-C4' energy: -41.997
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -53.756
Dist. restrs. and SS energy: 5.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -521.343810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.343810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.561121 (E_RNA)
where:
Base-Base interactions energy: -360.281
where: short stacking energy: -164.392
Base-Backbone interact. energy: -1.535
local terms energy: -167.189307
where:
bonds (distance) C4'-P energy: -32.318
bonds (distance) P-C4' energy: -35.388
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -47.579
Dist. restrs. and SS energy: 6.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -508.313486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.313486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.308422 (E_RNA)
where:
Base-Base interactions energy: -344.224
where: short stacking energy: -142.966
Base-Backbone interact. energy: -0.036
local terms energy: -170.047765
where:
bonds (distance) C4'-P energy: -30.744
bonds (distance) P-C4' energy: -34.811
flat angles C4'-P-C4' energy: -35.034
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -49.473
Dist. restrs. and SS energy: 5.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -454.360804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.360804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.042450 (E_RNA)
where:
Base-Base interactions energy: -306.386
where: short stacking energy: -133.739
Base-Backbone interact. energy: -0.502
local terms energy: -153.154778
where:
bonds (distance) C4'-P energy: -32.028
bonds (distance) P-C4' energy: -30.305
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -25.173
tors. eta vs tors. theta energy: -34.166
Dist. restrs. and SS energy: 5.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -397.542354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.542354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.718976 (E_RNA)
where:
Base-Base interactions energy: -269.352
where: short stacking energy: -127.125
Base-Backbone interact. energy: -0.323
local terms energy: -133.043661
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -30.584
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -15.739
tors. eta vs tors. theta energy: -32.557
Dist. restrs. and SS energy: 5.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -329.255368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.255368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.377437 (E_RNA)
where:
Base-Base interactions energy: -206.304
where: short stacking energy: -88.634
Base-Backbone interact. energy: -0.450
local terms energy: -128.623326
where:
bonds (distance) C4'-P energy: -34.072
bonds (distance) P-C4' energy: -23.838
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -22.557
tors. eta vs tors. theta energy: -17.339
Dist. restrs. and SS energy: 6.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -231.585718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.585718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.381219 (E_RNA)
where:
Base-Base interactions energy: -128.574
where: short stacking energy: -53.019
Base-Backbone interact. energy: -1.930
local terms energy: -108.877903
where:
bonds (distance) C4'-P energy: -27.422
bonds (distance) P-C4' energy: -33.236
flat angles C4'-P-C4' energy: -24.723
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -6.003
Dist. restrs. and SS energy: 7.796 (S_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: 137
Temperature: 1.350000
Total energy: -229.882673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.882673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.775791 (E_RNA)
where:
Base-Base interactions energy: -133.295
where: short stacking energy: -68.156
Base-Backbone interact. energy: -1.047
local terms energy: -105.434421
where:
bonds (distance) C4'-P energy: -29.532
bonds (distance) P-C4' energy: -19.963
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -7.373
Dist. restrs. and SS energy: 9.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -544.375292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.375292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.646684 (E_RNA)
where:
Base-Base interactions energy: -375.665
where: short stacking energy: -167.165
Base-Backbone interact. energy: -0.106
local terms energy: -175.875703
where:
bonds (distance) C4'-P energy: -33.492
bonds (distance) P-C4' energy: -36.818
flat angles C4'-P-C4' energy: -39.715
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -44.882
Dist. restrs. and SS energy: 7.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -555.829750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.829750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.879351 (E_RNA)
where:
Base-Base interactions energy: -378.937
where: short stacking energy: -167.315
Base-Backbone interact. energy: -0.001
local terms energy: -181.941660
where:
bonds (distance) C4'-P energy: -33.620
bonds (distance) P-C4' energy: -33.402
flat angles C4'-P-C4' energy: -34.626
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -54.274
Dist. restrs. and SS energy: 5.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -534.161854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.161854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.274940 (E_RNA)
where:
Base-Base interactions energy: -362.626
where: short stacking energy: -158.982
Base-Backbone interact. energy: -1.250
local terms energy: -179.261368
where:
bonds (distance) C4'-P energy: -33.350
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -39.490
flat angles P-C4'-P energy: -28.399
tors. eta vs tors. theta energy: -46.789
Dist. restrs. and SS energy: 6.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -525.731936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.731936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.704517 (E_RNA)
where:
Base-Base interactions energy: -350.755
where: short stacking energy: -153.758
Base-Backbone interact. energy: 1.626
local terms energy: -183.575527
where:
bonds (distance) C4'-P energy: -34.154
bonds (distance) P-C4' energy: -34.708
flat angles C4'-P-C4' energy: -36.862
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -50.949
Dist. restrs. and SS energy: 6.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -508.749925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.749925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.057473 (E_RNA)
where:
Base-Base interactions energy: -350.689
where: short stacking energy: -160.626
Base-Backbone interact. energy: -0.137
local terms energy: -163.231850
where:
bonds (distance) C4'-P energy: -26.704
bonds (distance) P-C4' energy: -37.358
flat angles C4'-P-C4' energy: -35.208
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -43.033
Dist. restrs. and SS energy: 5.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -427.470462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.470462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.704063 (E_RNA)
where:
Base-Base interactions energy: -276.229
where: short stacking energy: -134.304
Base-Backbone interact. energy: -0.082
local terms energy: -157.393514
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -23.212
flat angles C4'-P-C4' energy: -36.060
flat angles P-C4'-P energy: -26.882
tors. eta vs tors. theta energy: -42.940
Dist. restrs. and SS energy: 6.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -392.114786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.114786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.035203 (E_RNA)
where:
Base-Base interactions energy: -249.020
where: short stacking energy: -120.093
Base-Backbone interact. energy: -0.449
local terms energy: -150.566631
where:
bonds (distance) C4'-P energy: -33.446
bonds (distance) P-C4' energy: -37.006
flat angles C4'-P-C4' energy: -33.715
flat angles P-C4'-P energy: -14.605
tors. eta vs tors. theta energy: -31.794
Dist. restrs. and SS energy: 7.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -320.792175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.792175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.690816 (E_RNA)
where:
Base-Base interactions energy: -200.049
where: short stacking energy: -96.829
Base-Backbone interact. energy: -1.030
local terms energy: -126.040914
where:
bonds (distance) C4'-P energy: -33.763
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -11.890
tors. eta vs tors. theta energy: -22.853
Dist. restrs. and SS energy: 5.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -234.607015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.607015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.370669 (E_RNA)
where:
Base-Base interactions energy: -134.360
where: short stacking energy: -67.584
Base-Backbone interact. energy: -0.670
local terms energy: -106.341601
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -26.629
flat angles C4'-P-C4' energy: -20.879
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -11.721
Dist. restrs. and SS energy: 6.764 (S_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: 138
Temperature: 1.350000
Total energy: -207.230522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.230522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.813709 (E_RNA)
where:
Base-Base interactions energy: -99.609
where: short stacking energy: -60.920
Base-Backbone interact. energy: -1.532
local terms energy: -108.673130
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -28.852
flat angles C4'-P-C4' energy: -22.098
flat angles P-C4'-P energy: -14.478
tors. eta vs tors. theta energy: -13.586
Dist. restrs. and SS energy: 2.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -560.156403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.156403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.333707 (E_RNA)
where:
Base-Base interactions energy: -378.825
where: short stacking energy: -178.294
Base-Backbone interact. energy: -0.705
local terms energy: -185.803349
where:
bonds (distance) C4'-P energy: -31.232
bonds (distance) P-C4' energy: -37.422
flat angles C4'-P-C4' energy: -37.178
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -56.594
Dist. restrs. and SS energy: 5.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -579.600771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.600771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.886731 (E_RNA)
where:
Base-Base interactions energy: -408.127
where: short stacking energy: -175.970
Base-Backbone interact. energy: 0.042
local terms energy: -177.802319
where:
bonds (distance) C4'-P energy: -34.027
bonds (distance) P-C4' energy: -32.534
flat angles C4'-P-C4' energy: -35.674
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -52.724
Dist. restrs. and SS energy: 6.286 (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: 6
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -539.641510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.641510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.222184 (E_RNA)
where:
Base-Base interactions energy: -365.853
where: short stacking energy: -159.375
Base-Backbone interact. energy: -0.275
local terms energy: -178.094303
where:
bonds (distance) C4'-P energy: -35.753
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -35.193
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -52.290
Dist. restrs. and SS energy: 4.581 (S_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: 139
Temperature: 1.050000
Total energy: -526.602016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.602016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.463880 (E_RNA)
where:
Base-Base interactions energy: -372.252
where: short stacking energy: -155.833
Base-Backbone interact. energy: -0.624
local terms energy: -159.587828
where:
bonds (distance) C4'-P energy: -30.200
bonds (distance) P-C4' energy: -26.498
flat angles C4'-P-C4' energy: -28.236
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -52.860
Dist. restrs. and SS energy: 5.862 (S_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: 139
Temperature: 1.100000
Total energy: -495.550235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.550235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.806111 (E_RNA)
where:
Base-Base interactions energy: -339.695
where: short stacking energy: -142.619
Base-Backbone interact. energy: -0.287
local terms energy: -161.824676
where:
bonds (distance) C4'-P energy: -30.205
bonds (distance) P-C4' energy: -33.639
flat angles C4'-P-C4' energy: -36.244
flat angles P-C4'-P energy: -20.155
tors. eta vs tors. theta energy: -41.581
Dist. restrs. and SS energy: 6.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -430.975142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.975142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.113847 (E_RNA)
where:
Base-Base interactions energy: -297.579
where: short stacking energy: -137.973
Base-Backbone interact. energy: -0.198
local terms energy: -138.337254
where:
bonds (distance) C4'-P energy: -23.593
bonds (distance) P-C4' energy: -35.722
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -14.861
tors. eta vs tors. theta energy: -35.098
Dist. restrs. and SS energy: 5.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -394.759713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.759713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.809172 (E_RNA)
where:
Base-Base interactions energy: -241.609
where: short stacking energy: -122.495
Base-Backbone interact. energy: -0.514
local terms energy: -158.686239
where:
bonds (distance) C4'-P energy: -33.979
bonds (distance) P-C4' energy: -39.344
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -24.018
tors. eta vs tors. theta energy: -34.621
Dist. restrs. and SS energy: 6.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -326.470999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.470999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.815808 (E_RNA)
where:
Base-Base interactions energy: -207.843
where: short stacking energy: -91.270
Base-Backbone interact. energy: 0.092
local terms energy: -124.064708
where:
bonds (distance) C4'-P energy: -32.148
bonds (distance) P-C4' energy: -30.674
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -10.578
tors. eta vs tors. theta energy: -20.598
Dist. restrs. and SS energy: 5.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -278.854268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.854268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.042675 (E_RNA)
where:
Base-Base interactions energy: -174.194
where: short stacking energy: -80.996
Base-Backbone interact. energy: -1.721
local terms energy: -113.127345
where:
bonds (distance) C4'-P energy: -21.786
bonds (distance) P-C4' energy: -34.802
flat angles C4'-P-C4' energy: -20.437
flat angles P-C4'-P energy: -16.944
tors. eta vs tors. theta energy: -19.158
Dist. restrs. and SS energy: 10.188 (S_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: 139
Temperature: 1.350000
Total energy: -256.576960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.576960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.907793 (E_RNA)
where:
Base-Base interactions energy: -143.716
where: short stacking energy: -82.545
Base-Backbone interact. energy: 1.165
local terms energy: -122.356281
where:
bonds (distance) C4'-P energy: -34.395
bonds (distance) P-C4' energy: -33.293
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -4.079
tors. eta vs tors. theta energy: -19.454
Dist. restrs. and SS energy: 8.331 (S_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: 140
Temperature: 0.900000
Total energy: -572.041826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.041826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.751018 (E_RNA)
where:
Base-Base interactions energy: -398.889
where: short stacking energy: -178.230
Base-Backbone interact. energy: -1.154
local terms energy: -177.707669
where:
bonds (distance) C4'-P energy: -31.132
bonds (distance) P-C4' energy: -29.955
flat angles C4'-P-C4' energy: -33.717
flat angles P-C4'-P energy: -26.387
tors. eta vs tors. theta energy: -56.517
Dist. restrs. and SS energy: 5.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -538.755918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.755918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.930543 (E_RNA)
where:
Base-Base interactions energy: -367.104
where: short stacking energy: -162.363
Base-Backbone interact. energy: -0.158
local terms energy: -176.668408
where:
bonds (distance) C4'-P energy: -29.999
bonds (distance) P-C4' energy: -35.950
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -28.736
tors. eta vs tors. theta energy: -50.721
Dist. restrs. and SS energy: 5.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -529.834815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.834815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.873930 (E_RNA)
where:
Base-Base interactions energy: -360.001
where: short stacking energy: -137.603
Base-Backbone interact. energy: -0.075
local terms energy: -175.797984
where:
bonds (distance) C4'-P energy: -34.659
bonds (distance) P-C4' energy: -32.123
flat angles C4'-P-C4' energy: -37.639
flat angles P-C4'-P energy: -25.493
tors. eta vs tors. theta energy: -45.884
Dist. restrs. and SS energy: 6.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -518.284411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.284411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.781000 (E_RNA)
where:
Base-Base interactions energy: -367.450
where: short stacking energy: -158.001
Base-Backbone interact. energy: -0.432
local terms energy: -154.898856
where:
bonds (distance) C4'-P energy: -24.346
bonds (distance) P-C4' energy: -22.907
flat angles C4'-P-C4' energy: -37.480
flat angles P-C4'-P energy: -25.945
tors. eta vs tors. theta energy: -44.220
Dist. restrs. and SS energy: 4.497 (S_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: 140
Temperature: 1.100000
Total energy: -515.380374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.380374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.650084 (E_RNA)
where:
Base-Base interactions energy: -352.071
where: short stacking energy: -147.607
Base-Backbone interact. energy: -0.321
local terms energy: -169.877414
where:
bonds (distance) C4'-P energy: -28.223
bonds (distance) P-C4' energy: -31.102
flat angles C4'-P-C4' energy: -37.512
flat angles P-C4'-P energy: -26.164
tors. eta vs tors. theta energy: -46.877
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -450.395363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.395363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.763148 (E_RNA)
where:
Base-Base interactions energy: -315.533
where: short stacking energy: -139.618
Base-Backbone interact. energy: -0.172
local terms energy: -140.057723
where:
bonds (distance) C4'-P energy: -26.056
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -23.259
flat angles P-C4'-P energy: -22.210
tors. eta vs tors. theta energy: -39.773
Dist. restrs. and SS energy: 5.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -383.309811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.309811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.161412 (E_RNA)
where:
Base-Base interactions energy: -250.306
where: short stacking energy: -107.849
Base-Backbone interact. energy: -0.347
local terms energy: -137.508465
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -32.422
flat angles C4'-P-C4' energy: -32.885
flat angles P-C4'-P energy: -20.401
tors. eta vs tors. theta energy: -29.552
Dist. restrs. and SS energy: 4.852 (S_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: 140
Temperature: 1.250000
Total energy: -361.970885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.970885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.951421 (E_RNA)
where:
Base-Base interactions energy: -229.427
where: short stacking energy: -94.574
Base-Backbone interact. energy: -0.471
local terms energy: -138.054359
where:
bonds (distance) C4'-P energy: -21.163
bonds (distance) P-C4' energy: -37.348
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -27.442
Dist. restrs. and SS energy: 5.981 (S_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: 140
Temperature: 1.300000
Total energy: -240.261740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.261740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.831008 (E_RNA)
where:
Base-Base interactions energy: -133.818
where: short stacking energy: -68.028
Base-Backbone interact. energy: -0.647
local terms energy: -110.365958
where:
bonds (distance) C4'-P energy: -25.506
bonds (distance) P-C4' energy: -28.394
flat angles C4'-P-C4' energy: -28.258
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -4.241
Dist. restrs. and SS energy: 4.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -250.358374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.358374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.043362 (E_RNA)
where:
Base-Base interactions energy: -149.791
where: short stacking energy: -68.022
Base-Backbone interact. energy: -0.484
local terms energy: -107.768262
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -37.764
flat angles C4'-P-C4' energy: -25.933
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -4.811
Dist. restrs. and SS energy: 7.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -567.161563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.161563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.398463 (E_RNA)
where:
Base-Base interactions energy: -392.164
where: short stacking energy: -170.094
Base-Backbone interact. energy: -0.997
local terms energy: -179.236917
where:
bonds (distance) C4'-P energy: -27.828
bonds (distance) P-C4' energy: -35.650
flat angles C4'-P-C4' energy: -36.254
flat angles P-C4'-P energy: -24.073
tors. eta vs tors. theta energy: -55.433
Dist. restrs. and SS energy: 5.237 (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: 8
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -552.125257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.125257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.189461 (E_RNA)
where:
Base-Base interactions energy: -376.902
where: short stacking energy: -174.372
Base-Backbone interact. energy: -0.021
local terms energy: -181.267022
where:
bonds (distance) C4'-P energy: -31.477
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -34.918
flat angles P-C4'-P energy: -28.233
tors. eta vs tors. theta energy: -56.064
Dist. restrs. and SS energy: 6.064 (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: 6
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -522.044149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.044149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.484663 (E_RNA)
where:
Base-Base interactions energy: -355.370
where: short stacking energy: -149.070
Base-Backbone interact. energy: -0.729
local terms energy: -172.386178
where:
bonds (distance) C4'-P energy: -34.138
bonds (distance) P-C4' energy: -36.843
flat angles C4'-P-C4' energy: -30.624
flat angles P-C4'-P energy: -24.956
tors. eta vs tors. theta energy: -45.825
Dist. restrs. and SS energy: 6.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -508.361349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.361349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.437523 (E_RNA)
where:
Base-Base interactions energy: -344.439
where: short stacking energy: -160.879
Base-Backbone interact. energy: -0.768
local terms energy: -169.231161
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -35.615
flat angles C4'-P-C4' energy: -36.879
flat angles P-C4'-P energy: -23.404
tors. eta vs tors. theta energy: -46.997
Dist. restrs. and SS energy: 6.076 (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: 3
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -524.929723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.929723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.527566 (E_RNA)
where:
Base-Base interactions energy: -363.370
where: short stacking energy: -160.319
Base-Backbone interact. energy: -0.765
local terms energy: -167.393210
where:
bonds (distance) C4'-P energy: -36.410
bonds (distance) P-C4' energy: -34.577
flat angles C4'-P-C4' energy: -28.791
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -46.665
Dist. restrs. and SS energy: 6.598 (S_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: 141
Temperature: 1.150000
Total energy: -443.749393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.749393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.019193 (E_RNA)
where:
Base-Base interactions energy: -290.301
where: short stacking energy: -145.674
Base-Backbone interact. energy: -0.880
local terms energy: -158.838036
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -31.543
flat angles C4'-P-C4' energy: -39.888
flat angles P-C4'-P energy: -20.477
tors. eta vs tors. theta energy: -42.137
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -379.039312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.039312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.083021 (E_RNA)
where:
Base-Base interactions energy: -234.791
where: short stacking energy: -100.400
Base-Backbone interact. energy: -1.106
local terms energy: -148.186334
where:
bonds (distance) C4'-P energy: -30.530
bonds (distance) P-C4' energy: -35.988
flat angles C4'-P-C4' energy: -34.456
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -24.902
Dist. restrs. and SS energy: 5.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -333.568643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.568643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.744341 (E_RNA)
where:
Base-Base interactions energy: -210.520
where: short stacking energy: -108.236
Base-Backbone interact. energy: -0.111
local terms energy: -128.112585
where:
bonds (distance) C4'-P energy: -36.156
bonds (distance) P-C4' energy: -31.332
flat angles C4'-P-C4' energy: -23.316
flat angles P-C4'-P energy: -15.069
tors. eta vs tors. theta energy: -22.240
Dist. restrs. and SS energy: 5.176 (S_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: 141
Temperature: 1.300000
Total energy: -284.587177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.587177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.412622 (E_RNA)
where:
Base-Base interactions energy: -179.968
where: short stacking energy: -100.897
Base-Backbone interact. energy: 2.697
local terms energy: -112.140943
where:
bonds (distance) C4'-P energy: -34.124
bonds (distance) P-C4' energy: -19.793
flat angles C4'-P-C4' energy: -26.529
flat angles P-C4'-P energy: -15.049
tors. eta vs tors. theta energy: -16.646
Dist. restrs. and SS energy: 4.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -300.700378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.700378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.298906 (E_RNA)
where:
Base-Base interactions energy: -191.334
where: short stacking energy: -84.858
Base-Backbone interact. energy: 1.471
local terms energy: -118.435507
where:
bonds (distance) C4'-P energy: -24.236
bonds (distance) P-C4' energy: -32.715
flat angles C4'-P-C4' energy: -24.373
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -18.449
Dist. restrs. and SS energy: 7.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -568.237546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.237546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.479234 (E_RNA)
where:
Base-Base interactions energy: -374.959
where: short stacking energy: -171.896
Base-Backbone interact. energy: -0.646
local terms energy: -197.874247
where:
bonds (distance) C4'-P energy: -39.044
bonds (distance) P-C4' energy: -36.503
flat angles C4'-P-C4' energy: -37.251
flat angles P-C4'-P energy: -28.349
tors. eta vs tors. theta energy: -56.727
Dist. restrs. and SS energy: 5.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -546.139407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.139407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.406813 (E_RNA)
where:
Base-Base interactions energy: -367.683
where: short stacking energy: -156.762
Base-Backbone interact. energy: -0.423
local terms energy: -183.300675
where:
bonds (distance) C4'-P energy: -37.710
bonds (distance) P-C4' energy: -35.678
flat angles C4'-P-C4' energy: -35.050
flat angles P-C4'-P energy: -19.381
tors. eta vs tors. theta energy: -55.481
Dist. restrs. and SS energy: 5.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -553.400843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.400843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.342591 (E_RNA)
where:
Base-Base interactions energy: -373.664
where: short stacking energy: -171.376
Base-Backbone interact. energy: -0.665
local terms energy: -184.013263
where:
bonds (distance) C4'-P energy: -33.658
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -39.244
flat angles P-C4'-P energy: -29.533
tors. eta vs tors. theta energy: -52.288
Dist. restrs. and SS energy: 4.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -516.122957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.122957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.361581 (E_RNA)
where:
Base-Base interactions energy: -354.844
where: short stacking energy: -153.010
Base-Backbone interact. energy: -0.222
local terms energy: -166.295906
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -34.068
flat angles C4'-P-C4' energy: -36.365
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 5.239 (S_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: 142
Temperature: 1.100000
Total energy: -477.405505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.405505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.914899 (E_RNA)
where:
Base-Base interactions energy: -307.650
where: short stacking energy: -142.523
Base-Backbone interact. energy: -0.199
local terms energy: -175.065460
where:
bonds (distance) C4'-P energy: -37.467
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -36.324
flat angles P-C4'-P energy: -23.465
tors. eta vs tors. theta energy: -47.539
Dist. restrs. and SS energy: 5.509 (S_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: 142
Temperature: 1.150000
Total energy: -491.090483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.090483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.619196 (E_RNA)
where:
Base-Base interactions energy: -345.899
where: short stacking energy: -158.486
Base-Backbone interact. energy: -1.148
local terms energy: -150.573082
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -36.472
flat angles C4'-P-C4' energy: -29.481
flat angles P-C4'-P energy: -17.080
tors. eta vs tors. theta energy: -42.290
Dist. restrs. and SS energy: 6.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -382.715885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.715885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.975474 (E_RNA)
where:
Base-Base interactions energy: -248.744
where: short stacking energy: -113.992
Base-Backbone interact. energy: -0.264
local terms energy: -138.967705
where:
bonds (distance) C4'-P energy: -34.474
bonds (distance) P-C4' energy: -19.945
flat angles C4'-P-C4' energy: -31.084
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -29.296
Dist. restrs. and SS energy: 5.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -352.041348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.041348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.077675 (E_RNA)
where:
Base-Base interactions energy: -223.507
where: short stacking energy: -111.121
Base-Backbone interact. energy: -0.773
local terms energy: -133.798365
where:
bonds (distance) C4'-P energy: -28.490
bonds (distance) P-C4' energy: -33.082
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -18.961
tors. eta vs tors. theta energy: -25.178
Dist. restrs. and SS energy: 6.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -246.025960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.025960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.829218 (E_RNA)
where:
Base-Base interactions energy: -146.112
where: short stacking energy: -61.056
Base-Backbone interact. energy: -1.558
local terms energy: -108.160032
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -35.058
flat angles C4'-P-C4' energy: -28.671
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -2.958
Dist. restrs. and SS energy: 9.803 (S_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: 142
Temperature: 1.350000
Total energy: -280.577138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.577138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.240598 (E_RNA)
where:
Base-Base interactions energy: -169.463
where: short stacking energy: -85.751
Base-Backbone interact. energy: -0.267
local terms energy: -117.510859
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -31.032
flat angles P-C4'-P energy: -18.177
tors. eta vs tors. theta energy: -14.130
Dist. restrs. and SS energy: 6.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -570.765551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.765551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.427656 (E_RNA)
where:
Base-Base interactions energy: -379.253
where: short stacking energy: -176.041
Base-Backbone interact. energy: -0.621
local terms energy: -196.553397
where:
bonds (distance) C4'-P energy: -35.885
bonds (distance) P-C4' energy: -36.106
flat angles C4'-P-C4' energy: -38.323
flat angles P-C4'-P energy: -28.301
tors. eta vs tors. theta energy: -57.939
Dist. restrs. and SS energy: 5.662 (S_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: 143
Temperature: 0.950000
Total energy: -557.429986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.429986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.696093 (E_RNA)
where:
Base-Base interactions energy: -380.526
where: short stacking energy: -166.574
Base-Backbone interact. energy: -0.963
local terms energy: -182.207805
where:
bonds (distance) C4'-P energy: -26.896
bonds (distance) P-C4' energy: -35.491
flat angles C4'-P-C4' energy: -37.720
flat angles P-C4'-P energy: -30.366
tors. eta vs tors. theta energy: -51.735
Dist. restrs. and SS energy: 6.266 (S_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: 143
Temperature: 1.000000
Total energy: -534.538072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.538072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.534532 (E_RNA)
where:
Base-Base interactions energy: -364.513
where: short stacking energy: -166.055
Base-Backbone interact. energy: -0.142
local terms energy: -175.879658
where:
bonds (distance) C4'-P energy: -29.009
bonds (distance) P-C4' energy: -30.614
flat angles C4'-P-C4' energy: -32.911
flat angles P-C4'-P energy: -27.004
tors. eta vs tors. theta energy: -56.342
Dist. restrs. and SS energy: 5.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -518.993949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.993949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.626440 (E_RNA)
where:
Base-Base interactions energy: -355.185
where: short stacking energy: -159.288
Base-Backbone interact. energy: -0.665
local terms energy: -170.676150
where:
bonds (distance) C4'-P energy: -32.612
bonds (distance) P-C4' energy: -34.085
flat angles C4'-P-C4' energy: -37.862
flat angles P-C4'-P energy: -15.397
tors. eta vs tors. theta energy: -50.721
Dist. restrs. and SS energy: 6.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -493.011270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.011270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.988477 (E_RNA)
where:
Base-Base interactions energy: -337.009
where: short stacking energy: -149.224
Base-Backbone interact. energy: -0.221
local terms energy: -160.758196
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -35.173
flat angles C4'-P-C4' energy: -38.184
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -42.498
Dist. restrs. and SS energy: 4.977 (S_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: 143
Temperature: 1.150000
Total energy: -464.356036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.356036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.875479 (E_RNA)
where:
Base-Base interactions energy: -311.457
where: short stacking energy: -136.299
Base-Backbone interact. energy: -1.193
local terms energy: -157.225604
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -29.479
flat angles P-C4'-P energy: -27.267
tors. eta vs tors. theta energy: -47.576
Dist. restrs. and SS energy: 5.519 (S_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: 143
Temperature: 1.200000
Total energy: -397.439335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.439335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.588159 (E_RNA)
where:
Base-Base interactions energy: -262.101
where: short stacking energy: -120.021
Base-Backbone interact. energy: -0.040
local terms energy: -143.446865
where:
bonds (distance) C4'-P energy: -30.546
bonds (distance) P-C4' energy: -25.851
flat angles C4'-P-C4' energy: -31.844
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -35.101
Dist. restrs. and SS energy: 8.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -336.261131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.261131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.861089 (E_RNA)
where:
Base-Base interactions energy: -198.520
where: short stacking energy: -99.533
Base-Backbone interact. energy: -0.450
local terms energy: -143.891250
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -33.711
flat angles C4'-P-C4' energy: -28.194
flat angles P-C4'-P energy: -29.433
tors. eta vs tors. theta energy: -21.563
Dist. restrs. and SS energy: 6.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -248.870633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.870633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.428617 (E_RNA)
where:
Base-Base interactions energy: -154.521
where: short stacking energy: -62.863
Base-Backbone interact. energy: -0.434
local terms energy: -104.473925
where:
bonds (distance) C4'-P energy: -23.150
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -14.233
tors. eta vs tors. theta energy: -4.136
Dist. restrs. and SS energy: 10.558 (S_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: 143
Temperature: 1.350000
Total energy: -269.361485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.361485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.298623 (E_RNA)
where:
Base-Base interactions energy: -171.290
where: short stacking energy: -86.914
Base-Backbone interact. energy: 6.842
local terms energy: -111.850305
where:
bonds (distance) C4'-P energy: -26.409
bonds (distance) P-C4' energy: -32.847
flat angles C4'-P-C4' energy: -21.138
flat angles P-C4'-P energy: -13.960
tors. eta vs tors. theta energy: -17.497
Dist. restrs. and SS energy: 6.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -578.131159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.131159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.257082 (E_RNA)
where:
Base-Base interactions energy: -398.837
where: short stacking energy: -169.248
Base-Backbone interact. energy: -0.718
local terms energy: -184.702367
where:
bonds (distance) C4'-P energy: -37.997
bonds (distance) P-C4' energy: -30.604
flat angles C4'-P-C4' energy: -36.797
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -53.145
Dist. restrs. and SS energy: 6.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -573.585253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.585253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.475380 (E_RNA)
where:
Base-Base interactions energy: -394.108
where: short stacking energy: -176.120
Base-Backbone interact. energy: -0.246
local terms energy: -186.971764
where:
bonds (distance) C4'-P energy: -30.229
bonds (distance) P-C4' energy: -34.941
flat angles C4'-P-C4' energy: -37.291
flat angles P-C4'-P energy: -29.185
tors. eta vs tors. theta energy: -55.325
Dist. restrs. and SS energy: 6.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -541.939471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.939471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.318508 (E_RNA)
where:
Base-Base interactions energy: -378.062
where: short stacking energy: -161.020
Base-Backbone interact. energy: -0.699
local terms energy: -169.370629
where:
bonds (distance) C4'-P energy: -32.173
bonds (distance) P-C4' energy: -28.635
flat angles C4'-P-C4' energy: -36.421
flat angles P-C4'-P energy: -25.280
tors. eta vs tors. theta energy: -46.861
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -502.786520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.786520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.366603 (E_RNA)
where:
Base-Base interactions energy: -358.450
where: short stacking energy: -154.498
Base-Backbone interact. energy: -0.052
local terms energy: -149.865061
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -26.571
flat angles C4'-P-C4' energy: -30.815
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -45.748
Dist. restrs. and SS energy: 5.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -489.971632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.971632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.067929 (E_RNA)
where:
Base-Base interactions energy: -325.537
where: short stacking energy: -142.703
Base-Backbone interact. energy: -0.078
local terms energy: -169.452879
where:
bonds (distance) C4'-P energy: -31.025
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -36.018
flat angles P-C4'-P energy: -27.035
tors. eta vs tors. theta energy: -45.387
Dist. restrs. and SS energy: 5.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -493.916535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.916535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.730456 (E_RNA)
where:
Base-Base interactions energy: -338.433
where: short stacking energy: -154.298
Base-Backbone interact. energy: -0.336
local terms energy: -160.961416
where:
bonds (distance) C4'-P energy: -23.783
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -35.224
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -48.356
Dist. restrs. and SS energy: 5.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -419.479571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.479571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.558050 (E_RNA)
where:
Base-Base interactions energy: -273.173
where: short stacking energy: -127.432
Base-Backbone interact. energy: -0.617
local terms energy: -151.768263
where:
bonds (distance) C4'-P energy: -28.488
bonds (distance) P-C4' energy: -33.243
flat angles C4'-P-C4' energy: -29.372
flat angles P-C4'-P energy: -17.292
tors. eta vs tors. theta energy: -43.373
Dist. restrs. and SS energy: 6.078 (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: 144
Temperature: 1.250000
Total energy: -308.415958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.415958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.507360 (E_RNA)
where:
Base-Base interactions energy: -191.293
where: short stacking energy: -106.884
Base-Backbone interact. energy: -0.567
local terms energy: -123.174239
where:
bonds (distance) C4'-P energy: -29.296
bonds (distance) P-C4' energy: -26.610
flat angles C4'-P-C4' energy: -34.356
flat angles P-C4'-P energy: -6.156
tors. eta vs tors. theta energy: -26.757
Dist. restrs. and SS energy: 6.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -282.259842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.259842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.050121 (E_RNA)
where:
Base-Base interactions energy: -168.816
where: short stacking energy: -86.827
Base-Backbone interact. energy: 2.213
local terms energy: -120.447161
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -13.798
tors. eta vs tors. theta energy: -25.260
Dist. restrs. and SS energy: 4.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -260.609812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.609812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.013936 (E_RNA)
where:
Base-Base interactions energy: -164.244
where: short stacking energy: -68.570
Base-Backbone interact. energy: -1.789
local terms energy: -101.981069
where:
bonds (distance) C4'-P energy: -20.350
bonds (distance) P-C4' energy: -36.790
flat angles C4'-P-C4' energy: -24.000
flat angles P-C4'-P energy: -7.000
tors. eta vs tors. theta energy: -13.841
Dist. restrs. and SS energy: 7.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -565.472092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.472092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.278869 (E_RNA)
where:
Base-Base interactions energy: -388.104
where: short stacking energy: -169.127
Base-Backbone interact. energy: -0.029
local terms energy: -183.145692
where:
bonds (distance) C4'-P energy: -34.921
bonds (distance) P-C4' energy: -37.972
flat angles C4'-P-C4' energy: -35.951
flat angles P-C4'-P energy: -21.075
tors. eta vs tors. theta energy: -53.227
Dist. restrs. and SS energy: 5.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -563.312419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.312419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.762044 (E_RNA)
where:
Base-Base interactions energy: -386.759
where: short stacking energy: -164.484
Base-Backbone interact. energy: -0.841
local terms energy: -184.161997
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -41.346
flat angles C4'-P-C4' energy: -37.202
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -52.225
Dist. restrs. and SS energy: 8.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -523.639504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.639504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.428639 (E_RNA)
where:
Base-Base interactions energy: -359.868
where: short stacking energy: -154.277
Base-Backbone interact. energy: -0.813
local terms energy: -169.747308
where:
bonds (distance) C4'-P energy: -37.808
bonds (distance) P-C4' energy: -34.989
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -17.386
tors. eta vs tors. theta energy: -47.431
Dist. restrs. and SS energy: 6.789 (S_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: 145
Temperature: 1.050000
Total energy: -504.552648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.552648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.793080 (E_RNA)
where:
Base-Base interactions energy: -335.204
where: short stacking energy: -151.824
Base-Backbone interact. energy: -0.233
local terms energy: -174.355449
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -30.619
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -27.546
tors. eta vs tors. theta energy: -53.959
Dist. restrs. and SS energy: 5.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -496.544601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.544601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.517853 (E_RNA)
where:
Base-Base interactions energy: -337.945
where: short stacking energy: -155.832
Base-Backbone interact. energy: -0.113
local terms energy: -163.459843
where:
bonds (distance) C4'-P energy: -30.099
bonds (distance) P-C4' energy: -32.437
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -46.909
Dist. restrs. and SS energy: 4.973 (S_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: 145
Temperature: 1.150000
Total energy: -498.825577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.825577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.520771 (E_RNA)
where:
Base-Base interactions energy: -335.538
where: short stacking energy: -155.588
Base-Backbone interact. energy: -0.422
local terms energy: -169.560462
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -33.570
flat angles C4'-P-C4' energy: -36.209
flat angles P-C4'-P energy: -22.716
tors. eta vs tors. theta energy: -50.396
Dist. restrs. and SS energy: 6.695 (S_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: 145
Temperature: 1.200000
Total energy: -405.047477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.047477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.604807 (E_RNA)
where:
Base-Base interactions energy: -253.337
where: short stacking energy: -131.014
Base-Backbone interact. energy: -0.167
local terms energy: -158.100340
where:
bonds (distance) C4'-P energy: -33.505
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -37.008
flat angles P-C4'-P energy: -18.268
tors. eta vs tors. theta energy: -38.663
Dist. restrs. and SS energy: 6.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -302.630527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.630527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.149910 (E_RNA)
where:
Base-Base interactions energy: -184.348
where: short stacking energy: -85.265
Base-Backbone interact. energy: -0.526
local terms energy: -125.104728
where:
bonds (distance) C4'-P energy: -29.896
bonds (distance) P-C4' energy: -33.821
flat angles C4'-P-C4' energy: -21.483
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -20.771
Dist. restrs. and SS energy: 5.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -280.624077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.624077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.984065 (E_RNA)
where:
Base-Base interactions energy: -159.724
where: short stacking energy: -75.540
Base-Backbone interact. energy: -0.267
local terms energy: -124.993153
where:
bonds (distance) C4'-P energy: -29.475
bonds (distance) P-C4' energy: -28.737
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -19.321
tors. eta vs tors. theta energy: -19.374
Dist. restrs. and SS energy: 4.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -247.347127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.347127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.565609 (E_RNA)
where:
Base-Base interactions energy: -164.169
where: short stacking energy: -69.465
Base-Backbone interact. energy: 2.256
local terms energy: -99.829387
where:
bonds (distance) C4'-P energy: -32.620
bonds (distance) P-C4' energy: -22.371
flat angles C4'-P-C4' energy: -24.308
flat angles P-C4'-P energy: -14.711
tors. eta vs tors. theta energy: -5.820
Dist. restrs. and SS energy: 14.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -570.122552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.122552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.804414 (E_RNA)
where:
Base-Base interactions energy: -391.453
where: short stacking energy: -165.024
Base-Backbone interact. energy: -0.398
local terms energy: -182.953231
where:
bonds (distance) C4'-P energy: -34.210
bonds (distance) P-C4' energy: -36.479
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -27.711
tors. eta vs tors. theta energy: -51.449
Dist. restrs. and SS energy: 4.682 (S_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: 146
Temperature: 0.950000
Total energy: -556.030862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.030862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.206783 (E_RNA)
where:
Base-Base interactions energy: -389.199
where: short stacking energy: -179.464
Base-Backbone interact. energy: -0.645
local terms energy: -173.243374
where:
bonds (distance) C4'-P energy: -31.142
bonds (distance) P-C4' energy: -26.099
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -29.785
tors. eta vs tors. theta energy: -54.890
Dist. restrs. and SS energy: 6.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -531.535437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.535437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.101566 (E_RNA)
where:
Base-Base interactions energy: -345.604
where: short stacking energy: -154.620
Base-Backbone interact. energy: -0.008
local terms energy: -191.489898
where:
bonds (distance) C4'-P energy: -38.387
bonds (distance) P-C4' energy: -34.332
flat angles C4'-P-C4' energy: -35.383
flat angles P-C4'-P energy: -29.150
tors. eta vs tors. theta energy: -54.238
Dist. restrs. and SS energy: 5.566 (S_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: 146
Temperature: 1.050000
Total energy: -534.002044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.002044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.264309 (E_RNA)
where:
Base-Base interactions energy: -367.096
where: short stacking energy: -163.688
Base-Backbone interact. energy: -0.011
local terms energy: -172.157961
where:
bonds (distance) C4'-P energy: -29.953
bonds (distance) P-C4' energy: -34.049
flat angles C4'-P-C4' energy: -36.645
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -50.111
Dist. restrs. and SS energy: 5.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -504.347289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.347289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.013905 (E_RNA)
where:
Base-Base interactions energy: -341.415
where: short stacking energy: -152.331
Base-Backbone interact. energy: -0.315
local terms energy: -168.284224
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -34.040
flat angles C4'-P-C4' energy: -38.600
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -50.175
Dist. restrs. and SS energy: 5.667 (S_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: 146
Temperature: 1.150000
Total energy: -480.813573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.813573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.194439 (E_RNA)
where:
Base-Base interactions energy: -332.662
where: short stacking energy: -150.511
Base-Backbone interact. energy: -0.447
local terms energy: -153.084620
where:
bonds (distance) C4'-P energy: -28.293
bonds (distance) P-C4' energy: -33.453
flat angles C4'-P-C4' energy: -21.752
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -43.362
Dist. restrs. and SS energy: 5.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -411.991308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.991308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.518312 (E_RNA)
where:
Base-Base interactions energy: -272.857
where: short stacking energy: -130.365
Base-Backbone interact. energy: -0.387
local terms energy: -144.274331
where:
bonds (distance) C4'-P energy: -32.090
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -33.238
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -36.720
Dist. restrs. and SS energy: 5.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -306.681894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.681894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.440462 (E_RNA)
where:
Base-Base interactions energy: -180.180
where: short stacking energy: -93.915
Base-Backbone interact. energy: -0.381
local terms energy: -132.879399
where:
bonds (distance) C4'-P energy: -36.478
bonds (distance) P-C4' energy: -29.222
flat angles C4'-P-C4' energy: -26.243
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -18.850
Dist. restrs. and SS energy: 6.759 (S_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: 146
Temperature: 1.300000
Total energy: -311.988770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.988770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.607444 (E_RNA)
where:
Base-Base interactions energy: -186.810
where: short stacking energy: -92.997
Base-Backbone interact. energy: -0.367
local terms energy: -131.429995
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -26.335
flat angles C4'-P-C4' energy: -27.371
flat angles P-C4'-P energy: -22.657
tors. eta vs tors. theta energy: -29.866
Dist. restrs. and SS energy: 6.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -211.013210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.013210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.839912 (E_RNA)
where:
Base-Base interactions energy: -129.938
where: short stacking energy: -66.285
Base-Backbone interact. energy: 0.525
local terms energy: -94.426811
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -28.471
flat angles C4'-P-C4' energy: -17.457
flat angles P-C4'-P energy: -13.759
tors. eta vs tors. theta energy: -6.119
Dist. restrs. and SS energy: 12.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -566.266121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.266121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.170382 (E_RNA)
where:
Base-Base interactions energy: -393.639
where: short stacking energy: -167.728
Base-Backbone interact. energy: -0.753
local terms energy: -177.777983
where:
bonds (distance) C4'-P energy: -26.762
bonds (distance) P-C4' energy: -35.231
flat angles C4'-P-C4' energy: -34.518
flat angles P-C4'-P energy: -28.215
tors. eta vs tors. theta energy: -53.052
Dist. restrs. and SS energy: 5.904 (S_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: 147
Temperature: 0.950000
Total energy: -565.996897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.996897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.829119 (E_RNA)
where:
Base-Base interactions energy: -380.133
where: short stacking energy: -168.121
Base-Backbone interact. energy: -0.010
local terms energy: -192.029095
where:
bonds (distance) C4'-P energy: -32.256
bonds (distance) P-C4' energy: -34.142
flat angles C4'-P-C4' energy: -37.082
flat angles P-C4'-P energy: -29.755
tors. eta vs tors. theta energy: -58.795
Dist. restrs. and SS energy: 5.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -536.998021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.998021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.556345 (E_RNA)
where:
Base-Base interactions energy: -365.833
where: short stacking energy: -167.737
Base-Backbone interact. energy: -0.143
local terms energy: -176.579756
where:
bonds (distance) C4'-P energy: -30.081
bonds (distance) P-C4' energy: -36.038
flat angles C4'-P-C4' energy: -35.264
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -51.451
Dist. restrs. and SS energy: 5.558 (S_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: 147
Temperature: 1.050000
Total energy: -501.688312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.688312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.376388 (E_RNA)
where:
Base-Base interactions energy: -335.283
where: short stacking energy: -152.822
Base-Backbone interact. energy: -0.450
local terms energy: -171.643527
where:
bonds (distance) C4'-P energy: -28.296
bonds (distance) P-C4' energy: -33.045
flat angles C4'-P-C4' energy: -36.315
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -48.029
Dist. restrs. and SS energy: 5.688 (S_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: 147
Temperature: 1.100000
Total energy: -519.683528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.683528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.474929 (E_RNA)
where:
Base-Base interactions energy: -350.975
where: short stacking energy: -140.664
Base-Backbone interact. energy: -0.022
local terms energy: -174.478797
where:
bonds (distance) C4'-P energy: -32.440
bonds (distance) P-C4' energy: -34.452
flat angles C4'-P-C4' energy: -34.080
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -49.417
Dist. restrs. and SS energy: 5.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -511.458065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.458065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.585553 (E_RNA)
where:
Base-Base interactions energy: -352.105
where: short stacking energy: -163.194
Base-Backbone interact. energy: 0.387
local terms energy: -164.867545
where:
bonds (distance) C4'-P energy: -33.374
bonds (distance) P-C4' energy: -25.378
flat angles C4'-P-C4' energy: -34.639
flat angles P-C4'-P energy: -21.471
tors. eta vs tors. theta energy: -50.006
Dist. restrs. and SS energy: 5.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -394.191944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.191944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.762035 (E_RNA)
where:
Base-Base interactions energy: -255.068
where: short stacking energy: -112.006
Base-Backbone interact. energy: 4.439
local terms energy: -149.133642
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -26.374
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -26.563
tors. eta vs tors. theta energy: -33.865
Dist. restrs. and SS energy: 5.570 (S_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: 147
Temperature: 1.250000
Total energy: -278.710920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.710920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.946567 (E_RNA)
where:
Base-Base interactions energy: -151.019
where: short stacking energy: -83.773
Base-Backbone interact. energy: -0.582
local terms energy: -133.345759
where:
bonds (distance) C4'-P energy: -34.214
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -29.323
flat angles P-C4'-P energy: -17.791
tors. eta vs tors. theta energy: -24.428
Dist. restrs. and SS energy: 6.236 (S_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: 147
Temperature: 1.300000
Total energy: -277.069741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.069741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.469500 (E_RNA)
where:
Base-Base interactions energy: -168.116
where: short stacking energy: -77.081
Base-Backbone interact. energy: 1.321
local terms energy: -116.674791
where:
bonds (distance) C4'-P energy: -28.425
bonds (distance) P-C4' energy: -25.621
flat angles C4'-P-C4' energy: -29.597
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -12.382
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -180.557305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.557305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.692956 (E_RNA)
where:
Base-Base interactions energy: -88.986
where: short stacking energy: -54.101
Base-Backbone interact. energy: 0.334
local terms energy: -101.040942
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -31.028
flat angles C4'-P-C4' energy: -21.725
flat angles P-C4'-P energy: -17.217
tors. eta vs tors. theta energy: -4.505
Dist. restrs. and SS energy: 9.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -593.193303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.193303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.711199 (E_RNA)
where:
Base-Base interactions energy: -408.078
where: short stacking energy: -184.416
Base-Backbone interact. energy: -0.043
local terms energy: -190.979908
where:
bonds (distance) C4'-P energy: -32.354
bonds (distance) P-C4' energy: -32.565
flat angles C4'-P-C4' energy: -38.712
flat angles P-C4'-P energy: -26.905
tors. eta vs tors. theta energy: -60.443
Dist. restrs. and SS energy: 5.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -558.223876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.223876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.809573 (E_RNA)
where:
Base-Base interactions energy: -384.645
where: short stacking energy: -164.865
Base-Backbone interact. energy: -0.145
local terms energy: -179.019699
where:
bonds (distance) C4'-P energy: -33.588
bonds (distance) P-C4' energy: -28.654
flat angles C4'-P-C4' energy: -40.798
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -52.333
Dist. restrs. and SS energy: 5.586 (S_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: 148
Temperature: 1.000000
Total energy: -542.086067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.086067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.021145 (E_RNA)
where:
Base-Base interactions energy: -373.196
where: short stacking energy: -169.461
Base-Backbone interact. energy: -0.393
local terms energy: -174.432147
where:
bonds (distance) C4'-P energy: -32.718
bonds (distance) P-C4' energy: -30.542
flat angles C4'-P-C4' energy: -34.412
flat angles P-C4'-P energy: -28.036
tors. eta vs tors. theta energy: -48.723
Dist. restrs. and SS energy: 5.935 (S_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: 148
Temperature: 1.050000
Total energy: -502.921506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.921506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.328265 (E_RNA)
where:
Base-Base interactions energy: -344.365
where: short stacking energy: -150.083
Base-Backbone interact. energy: -0.619
local terms energy: -164.344207
where:
bonds (distance) C4'-P energy: -33.235
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -17.641
tors. eta vs tors. theta energy: -44.845
Dist. restrs. and SS energy: 6.407 (S_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: 148
Temperature: 1.100000
Total energy: -515.664530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.664530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.734650 (E_RNA)
where:
Base-Base interactions energy: -358.998
where: short stacking energy: -162.600
Base-Backbone interact. energy: -0.235
local terms energy: -161.502524
where:
bonds (distance) C4'-P energy: -25.247
bonds (distance) P-C4' energy: -31.723
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -50.823
Dist. restrs. and SS energy: 5.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -512.376565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.376565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.027001 (E_RNA)
where:
Base-Base interactions energy: -361.796
where: short stacking energy: -168.355
Base-Backbone interact. energy: -0.868
local terms energy: -157.363539
where:
bonds (distance) C4'-P energy: -24.601
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -34.326
flat angles P-C4'-P energy: -17.648
tors. eta vs tors. theta energy: -52.320
Dist. restrs. and SS energy: 7.650 (S_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: 148
Temperature: 1.200000
Total energy: -393.958400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.958400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.231517 (E_RNA)
where:
Base-Base interactions energy: -261.704
where: short stacking energy: -115.995
Base-Backbone interact. energy: -0.024
local terms energy: -137.503475
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -27.658
flat angles C4'-P-C4' energy: -31.912
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -30.916
Dist. restrs. and SS energy: 5.273 (S_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: 148
Temperature: 1.250000
Total energy: -276.415403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.415403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.076071 (E_RNA)
where:
Base-Base interactions energy: -165.592
where: short stacking energy: -88.079
Base-Backbone interact. energy: -0.317
local terms energy: -116.166498
where:
bonds (distance) C4'-P energy: -22.378
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -25.603
flat angles P-C4'-P energy: -12.455
tors. eta vs tors. theta energy: -24.539
Dist. restrs. and SS energy: 5.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -172.080543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.080543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.694900 (E_RNA)
where:
Base-Base interactions energy: -80.622
where: short stacking energy: -44.968
Base-Backbone interact. energy: -0.114
local terms energy: -102.959385
where:
bonds (distance) C4'-P energy: -32.538
bonds (distance) P-C4' energy: -33.461
flat angles C4'-P-C4' energy: -29.039
flat angles P-C4'-P energy: -9.734
tors. eta vs tors. theta energy: 1.811
Dist. restrs. and SS energy: 11.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -234.504203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.504203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.359289 (E_RNA)
where:
Base-Base interactions energy: -138.007
where: short stacking energy: -71.184
Base-Backbone interact. energy: -0.495
local terms energy: -100.857353
where:
bonds (distance) C4'-P energy: -15.245
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -26.358
flat angles P-C4'-P energy: -14.681
tors. eta vs tors. theta energy: -14.399
Dist. restrs. and SS energy: 4.855 (S_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: 149
Temperature: 0.900000
Total energy: -581.705007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.705007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.991753 (E_RNA)
where:
Base-Base interactions energy: -399.772
where: short stacking energy: -171.090
Base-Backbone interact. energy: -0.002
local terms energy: -187.217470
where:
bonds (distance) C4'-P energy: -39.429
bonds (distance) P-C4' energy: -36.963
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -55.784
Dist. restrs. and SS energy: 5.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -556.047934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.047934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.388584 (E_RNA)
where:
Base-Base interactions energy: -379.462
where: short stacking energy: -158.664
Base-Backbone interact. energy: -1.088
local terms energy: -180.839493
where:
bonds (distance) C4'-P energy: -30.721
bonds (distance) P-C4' energy: -35.014
flat angles C4'-P-C4' energy: -37.174
flat angles P-C4'-P energy: -26.530
tors. eta vs tors. theta energy: -51.399
Dist. restrs. and SS energy: 5.341 (S_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: 149
Temperature: 1.000000
Total energy: -548.088363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.088363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.011706 (E_RNA)
where:
Base-Base interactions energy: -370.903
where: short stacking energy: -169.928
Base-Backbone interact. energy: -0.216
local terms energy: -183.892609
where:
bonds (distance) C4'-P energy: -36.308
bonds (distance) P-C4' energy: -31.683
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -27.043
tors. eta vs tors. theta energy: -57.065
Dist. restrs. and SS energy: 6.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -544.077577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.077577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.432413 (E_RNA)
where:
Base-Base interactions energy: -363.589
where: short stacking energy: -167.512
Base-Backbone interact. energy: -0.017
local terms energy: -186.826408
where:
bonds (distance) C4'-P energy: -32.165
bonds (distance) P-C4' energy: -34.918
flat angles C4'-P-C4' energy: -35.295
flat angles P-C4'-P energy: -26.444
tors. eta vs tors. theta energy: -58.005
Dist. restrs. and SS energy: 6.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -484.568025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.568025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.317256 (E_RNA)
where:
Base-Base interactions energy: -319.891
where: short stacking energy: -141.986
Base-Backbone interact. energy: -0.382
local terms energy: -169.044246
where:
bonds (distance) C4'-P energy: -28.335
bonds (distance) P-C4' energy: -36.991
flat angles C4'-P-C4' energy: -36.930
flat angles P-C4'-P energy: -21.654
tors. eta vs tors. theta energy: -45.135
Dist. restrs. and SS energy: 4.749 (S_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: 149
Temperature: 1.150000
Total energy: -516.801196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.801196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.522279 (E_RNA)
where:
Base-Base interactions energy: -359.218
where: short stacking energy: -153.890
Base-Backbone interact. energy: -0.252
local terms energy: -162.053100
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -31.742
flat angles C4'-P-C4' energy: -37.715
flat angles P-C4'-P energy: -17.753
tors. eta vs tors. theta energy: -50.975
Dist. restrs. and SS energy: 4.721 (S_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: 149
Temperature: 1.200000
Total energy: -404.268582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.268582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.359433 (E_RNA)
where:
Base-Base interactions energy: -265.066
where: short stacking energy: -108.334
Base-Backbone interact. energy: -0.591
local terms energy: -142.702359
where:
bonds (distance) C4'-P energy: -35.982
bonds (distance) P-C4' energy: -29.958
flat angles C4'-P-C4' energy: -30.100
flat angles P-C4'-P energy: -14.753
tors. eta vs tors. theta energy: -31.909
Dist. restrs. and SS energy: 4.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -305.333795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.333795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.855201 (E_RNA)
where:
Base-Base interactions energy: -174.965
where: short stacking energy: -76.608
Base-Backbone interact. energy: 0.545
local terms energy: -136.434593
where:
bonds (distance) C4'-P energy: -32.943
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -34.388
flat angles P-C4'-P energy: -18.359
tors. eta vs tors. theta energy: -19.553
Dist. restrs. and SS energy: 5.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -205.192773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.192773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.710911 (E_RNA)
where:
Base-Base interactions energy: -117.894
where: short stacking energy: -72.592
Base-Backbone interact. energy: -1.632
local terms energy: -90.783812
where:
bonds (distance) C4'-P energy: -19.538
bonds (distance) P-C4' energy: -25.853
flat angles C4'-P-C4' energy: -21.310
flat angles P-C4'-P energy: -12.529
tors. eta vs tors. theta energy: -11.554
Dist. restrs. and SS energy: 4.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -259.113246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.113246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.690954 (E_RNA)
where:
Base-Base interactions energy: -139.547
where: short stacking energy: -57.018
Base-Backbone interact. energy: -0.794
local terms energy: -125.350128
where:
bonds (distance) C4'-P energy: -30.753
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -33.754
flat angles P-C4'-P energy: -21.622
tors. eta vs tors. theta energy: -7.859
Dist. restrs. and SS energy: 6.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -570.577976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.577976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.282606 (E_RNA)
where:
Base-Base interactions energy: -376.971
where: short stacking energy: -184.624
Base-Backbone interact. energy: -0.096
local terms energy: -199.215762
where:
bonds (distance) C4'-P energy: -32.482
bonds (distance) P-C4' energy: -40.242
flat angles C4'-P-C4' energy: -38.657
flat angles P-C4'-P energy: -28.934
tors. eta vs tors. theta energy: -58.900
Dist. restrs. and SS energy: 5.705 (S_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: 150
Temperature: 0.950000
Total energy: -573.460680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.460680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.858984 (E_RNA)
where:
Base-Base interactions energy: -400.785
where: short stacking energy: -186.178
Base-Backbone interact. energy: 0.220
local terms energy: -178.294661
where:
bonds (distance) C4'-P energy: -29.473
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -39.287
flat angles P-C4'-P energy: -24.041
tors. eta vs tors. theta energy: -56.702
Dist. restrs. and SS energy: 5.398 (S_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: 150
Temperature: 1.000000
Total energy: -568.091325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.091325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.727364 (E_RNA)
where:
Base-Base interactions energy: -387.335
where: short stacking energy: -173.018
Base-Backbone interact. energy: -0.372
local terms energy: -187.020598
where:
bonds (distance) C4'-P energy: -29.538
bonds (distance) P-C4' energy: -41.800
flat angles C4'-P-C4' energy: -35.180
flat angles P-C4'-P energy: -22.916
tors. eta vs tors. theta energy: -57.586
Dist. restrs. and SS energy: 6.636 (S_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: 150
Temperature: 1.050000
Total energy: -526.528069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.528069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.986071 (E_RNA)
where:
Base-Base interactions energy: -351.040
where: short stacking energy: -161.084
Base-Backbone interact. energy: -0.260
local terms energy: -180.686051
where:
bonds (distance) C4'-P energy: -32.189
bonds (distance) P-C4' energy: -35.577
flat angles C4'-P-C4' energy: -33.674
flat angles P-C4'-P energy: -29.477
tors. eta vs tors. theta energy: -49.768
Dist. restrs. and SS energy: 5.458 (S_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: 150
Temperature: 1.100000
Total energy: -520.384246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.384246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.431735 (E_RNA)
where:
Base-Base interactions energy: -357.539
where: short stacking energy: -157.877
Base-Backbone interact. energy: -0.099
local terms energy: -167.794411
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -34.728
flat angles C4'-P-C4' energy: -32.643
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -51.648
Dist. restrs. and SS energy: 5.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -493.192454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.192454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.701884 (E_RNA)
where:
Base-Base interactions energy: -335.936
where: short stacking energy: -145.677
Base-Backbone interact. energy: 0.359
local terms energy: -164.124026
where:
bonds (distance) C4'-P energy: -34.395
bonds (distance) P-C4' energy: -32.055
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -43.399
Dist. restrs. and SS energy: 6.509 (S_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: 150
Temperature: 1.200000
Total energy: -396.112819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.112819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.025079 (E_RNA)
where:
Base-Base interactions energy: -259.462
where: short stacking energy: -113.781
Base-Backbone interact. energy: -0.059
local terms energy: -142.504128
where:
bonds (distance) C4'-P energy: -27.975
bonds (distance) P-C4' energy: -33.007
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -31.872
Dist. restrs. and SS energy: 5.912 (S_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: 150
Temperature: 1.250000
Total energy: -315.955862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.955862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.879778 (E_RNA)
where:
Base-Base interactions energy: -186.304
where: short stacking energy: -84.688
Base-Backbone interact. energy: 0.640
local terms energy: -135.215682
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -32.246
flat angles C4'-P-C4' energy: -28.360
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -23.454
Dist. restrs. and SS energy: 4.924 (S_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: 150
Temperature: 1.300000
Total energy: -237.328175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.328175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.350792 (E_RNA)
where:
Base-Base interactions energy: -141.840
where: short stacking energy: -62.825
Base-Backbone interact. energy: -0.063
local terms energy: -104.447279
where:
bonds (distance) C4'-P energy: -22.521
bonds (distance) P-C4' energy: -34.245
flat angles C4'-P-C4' energy: -24.319
flat angles P-C4'-P energy: -18.387
tors. eta vs tors. theta energy: -4.975
Dist. restrs. and SS energy: 9.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -230.747119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.747119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.267893 (E_RNA)
where:
Base-Base interactions energy: -120.125
where: short stacking energy: -56.147
Base-Backbone interact. energy: 4.837
local terms energy: -120.979969
where:
bonds (distance) C4'-P energy: -31.935
bonds (distance) P-C4' energy: -35.215
flat angles C4'-P-C4' energy: -27.061
flat angles P-C4'-P energy: -19.854
tors. eta vs tors. theta energy: -6.916
Dist. restrs. and SS energy: 5.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -561.320490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.320490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.730517 (E_RNA)
where:
Base-Base interactions energy: -378.241
where: short stacking energy: -168.419
Base-Backbone interact. energy: -0.233
local terms energy: -189.256560
where:
bonds (distance) C4'-P energy: -35.211
bonds (distance) P-C4' energy: -34.232
flat angles C4'-P-C4' energy: -37.799
flat angles P-C4'-P energy: -26.120
tors. eta vs tors. theta energy: -55.894
Dist. restrs. and SS energy: 6.410 (S_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: 151
Temperature: 0.950000
Total energy: -578.302532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.302532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.772024 (E_RNA)
where:
Base-Base interactions energy: -401.430
where: short stacking energy: -182.715
Base-Backbone interact. energy: -0.012
local terms energy: -182.768312
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -33.986
flat angles C4'-P-C4' energy: -37.420
flat angles P-C4'-P energy: -25.052
tors. eta vs tors. theta energy: -58.438
Dist. restrs. and SS energy: 5.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -564.427216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.427216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.869215 (E_RNA)
where:
Base-Base interactions energy: -383.463
where: short stacking energy: -172.488
Base-Backbone interact. energy: -0.836
local terms energy: -185.570499
where:
bonds (distance) C4'-P energy: -33.277
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -39.053
flat angles P-C4'-P energy: -30.803
tors. eta vs tors. theta energy: -52.282
Dist. restrs. and SS energy: 5.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -529.803945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.803945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.771038 (E_RNA)
where:
Base-Base interactions energy: -368.535
where: short stacking energy: -163.207
Base-Backbone interact. energy: -0.011
local terms energy: -166.224604
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -36.272
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -21.992
tors. eta vs tors. theta energy: -50.439
Dist. restrs. and SS energy: 4.967 (S_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: 151
Temperature: 1.100000
Total energy: -503.876864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.876864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.971045 (E_RNA)
where:
Base-Base interactions energy: -344.148
where: short stacking energy: -156.215
Base-Backbone interact. energy: -0.889
local terms energy: -164.933567
where:
bonds (distance) C4'-P energy: -26.617
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -25.030
tors. eta vs tors. theta energy: -54.817
Dist. restrs. and SS energy: 6.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -496.553457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.553457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.917337 (E_RNA)
where:
Base-Base interactions energy: -327.990
where: short stacking energy: -134.730
Base-Backbone interact. energy: -0.603
local terms energy: -173.324583
where:
bonds (distance) C4'-P energy: -35.974
bonds (distance) P-C4' energy: -38.731
flat angles C4'-P-C4' energy: -36.235
flat angles P-C4'-P energy: -17.573
tors. eta vs tors. theta energy: -44.812
Dist. restrs. and SS energy: 5.364 (S_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: 151
Temperature: 1.200000
Total energy: -431.166400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.166400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.679600 (E_RNA)
where:
Base-Base interactions energy: -301.504
where: short stacking energy: -118.822
Base-Backbone interact. energy: 2.896
local terms energy: -139.072088
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -31.141
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -16.989
tors. eta vs tors. theta energy: -34.763
Dist. restrs. and SS energy: 6.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -312.148592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.148592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.949575 (E_RNA)
where:
Base-Base interactions energy: -193.431
where: short stacking energy: -100.590
Base-Backbone interact. energy: -0.633
local terms energy: -123.885524
where:
bonds (distance) C4'-P energy: -21.691
bonds (distance) P-C4' energy: -32.945
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -17.279
Dist. restrs. and SS energy: 5.801 (S_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: 151
Temperature: 1.300000
Total energy: -252.248039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.248039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.591583 (E_RNA)
where:
Base-Base interactions energy: -143.228
where: short stacking energy: -74.042
Base-Backbone interact. energy: 1.024
local terms energy: -115.388077
where:
bonds (distance) C4'-P energy: -25.603
bonds (distance) P-C4' energy: -31.152
flat angles C4'-P-C4' energy: -25.752
flat angles P-C4'-P energy: -21.598
tors. eta vs tors. theta energy: -11.284
Dist. restrs. and SS energy: 5.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -232.720270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.720270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.058450 (E_RNA)
where:
Base-Base interactions energy: -133.304
where: short stacking energy: -57.233
Base-Backbone interact. energy: -0.665
local terms energy: -105.089571
where:
bonds (distance) C4'-P energy: -31.944
bonds (distance) P-C4' energy: -26.548
flat angles C4'-P-C4' energy: -22.423
flat angles P-C4'-P energy: -18.311
tors. eta vs tors. theta energy: -5.863
Dist. restrs. and SS energy: 6.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -589.687034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.687034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.089254 (E_RNA)
where:
Base-Base interactions energy: -407.960
where: short stacking energy: -179.495
Base-Backbone interact. energy: -0.044
local terms energy: -187.341598
where:
bonds (distance) C4'-P energy: -32.884
bonds (distance) P-C4' energy: -36.308
flat angles C4'-P-C4' energy: -39.671
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -56.279
Dist. restrs. and SS energy: 5.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -536.788712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.788712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.120127 (E_RNA)
where:
Base-Base interactions energy: -370.553
where: short stacking energy: -161.238
Base-Backbone interact. energy: -0.141
local terms energy: -172.426162
where:
bonds (distance) C4'-P energy: -30.271
bonds (distance) P-C4' energy: -33.486
flat angles C4'-P-C4' energy: -35.050
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -48.284
Dist. restrs. and SS energy: 6.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -551.027882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.027882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.882143 (E_RNA)
where:
Base-Base interactions energy: -382.985
where: short stacking energy: -173.167
Base-Backbone interact. energy: -0.240
local terms energy: -173.657407
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -21.675
flat angles C4'-P-C4' energy: -39.660
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -57.612
Dist. restrs. and SS energy: 5.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -541.269046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.269046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.896055 (E_RNA)
where:
Base-Base interactions energy: -374.375
where: short stacking energy: -158.882
Base-Backbone interact. energy: 0.698
local terms energy: -175.218421
where:
bonds (distance) C4'-P energy: -30.357
bonds (distance) P-C4' energy: -38.342
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -23.882
tors. eta vs tors. theta energy: -52.719
Dist. restrs. and SS energy: 7.627 (S_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: 152
Temperature: 1.100000
Total energy: -508.193641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.193641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.514472 (E_RNA)
where:
Base-Base interactions energy: -356.975
where: short stacking energy: -153.654
Base-Backbone interact. energy: -0.369
local terms energy: -156.170928
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -38.469
flat angles P-C4'-P energy: -16.908
tors. eta vs tors. theta energy: -43.629
Dist. restrs. and SS energy: 5.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -497.392323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.392323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.574034 (E_RNA)
where:
Base-Base interactions energy: -342.891
where: short stacking energy: -140.216
Base-Backbone interact. energy: -0.113
local terms energy: -160.569738
where:
bonds (distance) C4'-P energy: -20.869
bonds (distance) P-C4' energy: -29.132
flat angles C4'-P-C4' energy: -33.432
flat angles P-C4'-P energy: -30.804
tors. eta vs tors. theta energy: -46.333
Dist. restrs. and SS energy: 6.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -381.013346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.013346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.989267 (E_RNA)
where:
Base-Base interactions energy: -247.524
where: short stacking energy: -100.335
Base-Backbone interact. energy: -0.823
local terms energy: -137.642244
where:
bonds (distance) C4'-P energy: -33.826
bonds (distance) P-C4' energy: -26.249
flat angles C4'-P-C4' energy: -27.420
flat angles P-C4'-P energy: -16.987
tors. eta vs tors. theta energy: -33.159
Dist. restrs. and SS energy: 4.976 (S_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: 152
Temperature: 1.250000
Total energy: -280.690794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.690794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.769430 (E_RNA)
where:
Base-Base interactions energy: -171.462
where: short stacking energy: -72.140
Base-Backbone interact. energy: -0.472
local terms energy: -113.835531
where:
bonds (distance) C4'-P energy: -23.700
bonds (distance) P-C4' energy: -31.658
flat angles C4'-P-C4' energy: -29.693
flat angles P-C4'-P energy: -16.333
tors. eta vs tors. theta energy: -12.451
Dist. restrs. and SS energy: 5.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -252.334669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.334669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.321732 (E_RNA)
where:
Base-Base interactions energy: -148.866
where: short stacking energy: -71.569
Base-Backbone interact. energy: -1.818
local terms energy: -106.637509
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -34.013
flat angles C4'-P-C4' energy: -20.428
flat angles P-C4'-P energy: -7.464
tors. eta vs tors. theta energy: -14.945
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -231.670023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.670023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.382274 (E_RNA)
where:
Base-Base interactions energy: -142.221
where: short stacking energy: -67.667
Base-Backbone interact. energy: -0.842
local terms energy: -98.319968
where:
bonds (distance) C4'-P energy: -32.780
bonds (distance) P-C4' energy: -15.588
flat angles C4'-P-C4' energy: -25.588
flat angles P-C4'-P energy: -15.833
tors. eta vs tors. theta energy: -8.532
Dist. restrs. and SS energy: 9.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -587.931649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.931649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.947248 (E_RNA)
where:
Base-Base interactions energy: -406.296
where: short stacking energy: -184.679
Base-Backbone interact. energy: -0.017
local terms energy: -187.634230
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -36.148
flat angles C4'-P-C4' energy: -37.784
flat angles P-C4'-P energy: -27.626
tors. eta vs tors. theta energy: -58.756
Dist. restrs. and SS energy: 6.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -565.369965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.369965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.354695 (E_RNA)
where:
Base-Base interactions energy: -387.299
where: short stacking energy: -163.805
Base-Backbone interact. energy: 1.309
local terms energy: -185.364164
where:
bonds (distance) C4'-P energy: -35.865
bonds (distance) P-C4' energy: -34.071
flat angles C4'-P-C4' energy: -34.338
flat angles P-C4'-P energy: -27.785
tors. eta vs tors. theta energy: -53.306
Dist. restrs. and SS energy: 5.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -525.103805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.103805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.554970 (E_RNA)
where:
Base-Base interactions energy: -350.894
where: short stacking energy: -155.800
Base-Backbone interact. energy: -0.470
local terms energy: -179.191120
where:
bonds (distance) C4'-P energy: -34.005
bonds (distance) P-C4' energy: -32.959
flat angles C4'-P-C4' energy: -36.383
flat angles P-C4'-P energy: -23.173
tors. eta vs tors. theta energy: -52.670
Dist. restrs. and SS energy: 5.451 (S_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: 153
Temperature: 1.050000
Total energy: -521.408322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.408322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.033392 (E_RNA)
where:
Base-Base interactions energy: -346.775
where: short stacking energy: -152.341
Base-Backbone interact. energy: -0.014
local terms energy: -180.245185
where:
bonds (distance) C4'-P energy: -32.275
bonds (distance) P-C4' energy: -33.025
flat angles C4'-P-C4' energy: -38.832
flat angles P-C4'-P energy: -26.211
tors. eta vs tors. theta energy: -49.902
Dist. restrs. and SS energy: 5.625 (S_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: 153
Temperature: 1.100000
Total energy: -544.500350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.500350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.425987 (E_RNA)
where:
Base-Base interactions energy: -372.300
where: short stacking energy: -167.599
Base-Backbone interact. energy: -0.439
local terms energy: -176.687105
where:
bonds (distance) C4'-P energy: -32.881
bonds (distance) P-C4' energy: -31.991
flat angles C4'-P-C4' energy: -37.755
flat angles P-C4'-P energy: -20.281
tors. eta vs tors. theta energy: -53.780
Dist. restrs. and SS energy: 4.926 (S_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: 153
Temperature: 1.150000
Total energy: -396.662777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.662777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.391840 (E_RNA)
where:
Base-Base interactions energy: -251.978
where: short stacking energy: -120.963
Base-Backbone interact. energy: -1.677
local terms energy: -149.736611
where:
bonds (distance) C4'-P energy: -24.389
bonds (distance) P-C4' energy: -37.997
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -21.576
tors. eta vs tors. theta energy: -35.086
Dist. restrs. and SS energy: 6.729 (S_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: 153
Temperature: 1.200000
Total energy: -421.314930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.314930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.338290 (E_RNA)
where:
Base-Base interactions energy: -278.820
where: short stacking energy: -122.911
Base-Backbone interact. energy: -0.217
local terms energy: -147.301356
where:
bonds (distance) C4'-P energy: -30.897
bonds (distance) P-C4' energy: -32.153
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -15.014
tors. eta vs tors. theta energy: -39.235
Dist. restrs. and SS energy: 5.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -314.379922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.379922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.310566 (E_RNA)
where:
Base-Base interactions energy: -177.107
where: short stacking energy: -103.833
Base-Backbone interact. energy: -1.240
local terms energy: -142.170421
where:
bonds (distance) C4'-P energy: -26.494
bonds (distance) P-C4' energy: -35.885
flat angles C4'-P-C4' energy: -28.596
flat angles P-C4'-P energy: -24.172
tors. eta vs tors. theta energy: -27.024
Dist. restrs. and SS energy: 5.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -271.434566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.434566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.698270 (E_RNA)
where:
Base-Base interactions energy: -156.224
where: short stacking energy: -67.668
Base-Backbone interact. energy: 2.127
local terms energy: -126.601062
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -30.814
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -12.282
Dist. restrs. and SS energy: 9.264 (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: 4
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -240.893111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.893111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.678971 (E_RNA)
where:
Base-Base interactions energy: -147.327
where: short stacking energy: -62.160
Base-Backbone interact. energy: -0.287
local terms energy: -99.065029
where:
bonds (distance) C4'-P energy: -23.829
bonds (distance) P-C4' energy: -32.574
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -8.772
tors. eta vs tors. theta energy: -3.530
Dist. restrs. and SS energy: 5.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -586.949957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.949957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.250663 (E_RNA)
where:
Base-Base interactions energy: -414.762
where: short stacking energy: -179.202
Base-Backbone interact. energy: -0.472
local terms energy: -177.016319
where:
bonds (distance) C4'-P energy: -32.411
bonds (distance) P-C4' energy: -33.265
flat angles C4'-P-C4' energy: -35.532
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -52.817
Dist. restrs. and SS energy: 5.301 (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: 6
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -569.443070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.443070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.221955 (E_RNA)
where:
Base-Base interactions energy: -394.350
where: short stacking energy: -167.745
Base-Backbone interact. energy: 0.064
local terms energy: -180.935826
where:
bonds (distance) C4'-P energy: -25.273
bonds (distance) P-C4' energy: -31.042
flat angles C4'-P-C4' energy: -37.537
flat angles P-C4'-P energy: -31.273
tors. eta vs tors. theta energy: -55.811
Dist. restrs. and SS energy: 5.779 (S_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: 154
Temperature: 1.000000
Total energy: -540.099069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.099069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.011848 (E_RNA)
where:
Base-Base interactions energy: -370.615
where: short stacking energy: -164.101
Base-Backbone interact. energy: -0.258
local terms energy: -175.138875
where:
bonds (distance) C4'-P energy: -32.060
bonds (distance) P-C4' energy: -27.279
flat angles C4'-P-C4' energy: -37.159
flat angles P-C4'-P energy: -23.608
tors. eta vs tors. theta energy: -55.033
Dist. restrs. and SS energy: 5.913 (S_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: 154
Temperature: 1.050000
Total energy: -534.927300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.927300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.387426 (E_RNA)
where:
Base-Base interactions energy: -360.270
where: short stacking energy: -159.025
Base-Backbone interact. energy: -0.555
local terms energy: -179.562201
where:
bonds (distance) C4'-P energy: -30.597
bonds (distance) P-C4' energy: -36.728
flat angles C4'-P-C4' energy: -38.125
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -51.382
Dist. restrs. and SS energy: 5.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -530.813871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.813871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.970186 (E_RNA)
where:
Base-Base interactions energy: -364.981
where: short stacking energy: -146.762
Base-Backbone interact. energy: 2.599
local terms energy: -173.588188
where:
bonds (distance) C4'-P energy: -29.941
bonds (distance) P-C4' energy: -32.979
flat angles C4'-P-C4' energy: -36.950
flat angles P-C4'-P energy: -25.774
tors. eta vs tors. theta energy: -47.945
Dist. restrs. and SS energy: 5.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -397.515027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.515027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.777111 (E_RNA)
where:
Base-Base interactions energy: -262.414
where: short stacking energy: -110.530
Base-Backbone interact. energy: -0.751
local terms energy: -140.612224
where:
bonds (distance) C4'-P energy: -26.222
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -40.604
flat angles P-C4'-P energy: -19.957
tors. eta vs tors. theta energy: -33.005
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -411.450823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.450823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.173639 (E_RNA)
where:
Base-Base interactions energy: -253.650
where: short stacking energy: -128.384
Base-Backbone interact. energy: -0.143
local terms energy: -162.380712
where:
bonds (distance) C4'-P energy: -27.693
bonds (distance) P-C4' energy: -35.748
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -26.197
tors. eta vs tors. theta energy: -40.595
Dist. restrs. and SS energy: 4.723 (S_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: 154
Temperature: 1.250000
Total energy: -261.172825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.172825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.600462 (E_RNA)
where:
Base-Base interactions energy: -149.818
where: short stacking energy: -79.433
Base-Backbone interact. energy: -1.754
local terms energy: -117.027693
where:
bonds (distance) C4'-P energy: -23.479
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -15.880
tors. eta vs tors. theta energy: -18.824
Dist. restrs. and SS energy: 7.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -273.061565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.061565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.529039 (E_RNA)
where:
Base-Base interactions energy: -157.119
where: short stacking energy: -78.744
Base-Backbone interact. energy: -0.568
local terms energy: -120.842108
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -29.675
flat angles C4'-P-C4' energy: -26.556
flat angles P-C4'-P energy: -18.343
tors. eta vs tors. theta energy: -17.636
Dist. restrs. and SS energy: 5.467 (S_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: 154
Temperature: 1.350000
Total energy: -234.364437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.364437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.242511 (E_RNA)
where:
Base-Base interactions energy: -139.669
where: short stacking energy: -57.287
Base-Backbone interact. energy: -0.948
local terms energy: -99.625663
where:
bonds (distance) C4'-P energy: -17.000
bonds (distance) P-C4' energy: -21.923
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -18.421
tors. eta vs tors. theta energy: -10.473
Dist. restrs. and SS energy: 5.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -579.408534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.408534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.750752 (E_RNA)
where:
Base-Base interactions energy: -409.473
where: short stacking energy: -177.168
Base-Backbone interact. energy: 0.278
local terms energy: -177.555522
where:
bonds (distance) C4'-P energy: -31.952
bonds (distance) P-C4' energy: -29.186
flat angles C4'-P-C4' energy: -39.426
flat angles P-C4'-P energy: -22.923
tors. eta vs tors. theta energy: -54.068
Dist. restrs. and SS energy: 7.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -586.310122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.310122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.920388 (E_RNA)
where:
Base-Base interactions energy: -414.756
where: short stacking energy: -176.404
Base-Backbone interact. energy: -0.366
local terms energy: -177.797828
where:
bonds (distance) C4'-P energy: -29.151
bonds (distance) P-C4' energy: -33.763
flat angles C4'-P-C4' energy: -34.978
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -58.969
Dist. restrs. and SS energy: 6.610 (S_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: 155
Temperature: 1.000000
Total energy: -541.286251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.286251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.665421 (E_RNA)
where:
Base-Base interactions energy: -365.292
where: short stacking energy: -158.092
Base-Backbone interact. energy: -0.442
local terms energy: -181.748806
where:
bonds (distance) C4'-P energy: -32.989
bonds (distance) P-C4' energy: -39.182
flat angles C4'-P-C4' energy: -32.203
flat angles P-C4'-P energy: -27.551
tors. eta vs tors. theta energy: -49.824
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -537.680355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.680355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.688726 (E_RNA)
where:
Base-Base interactions energy: -371.579
where: short stacking energy: -163.868
Base-Backbone interact. energy: 0.097
local terms energy: -172.207501
where:
bonds (distance) C4'-P energy: -35.000
bonds (distance) P-C4' energy: -27.463
flat angles C4'-P-C4' energy: -33.966
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -51.550
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -496.474132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.474132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.115199 (E_RNA)
where:
Base-Base interactions energy: -340.952
where: short stacking energy: -143.416
Base-Backbone interact. energy: 1.519
local terms energy: -162.681930
where:
bonds (distance) C4'-P energy: -27.329
bonds (distance) P-C4' energy: -31.176
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -27.072
tors. eta vs tors. theta energy: -45.044
Dist. restrs. and SS energy: 5.641 (S_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: 155
Temperature: 1.150000
Total energy: -425.998274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.998274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.718178 (E_RNA)
where:
Base-Base interactions energy: -285.124
where: short stacking energy: -132.590
Base-Backbone interact. energy: -0.284
local terms energy: -147.310312
where:
bonds (distance) C4'-P energy: -19.668
bonds (distance) P-C4' energy: -34.430
flat angles C4'-P-C4' energy: -32.711
flat angles P-C4'-P energy: -20.534
tors. eta vs tors. theta energy: -39.967
Dist. restrs. and SS energy: 6.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -381.821684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.821684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.558679 (E_RNA)
where:
Base-Base interactions energy: -254.173
where: short stacking energy: -115.916
Base-Backbone interact. energy: 0.496
local terms energy: -134.882243
where:
bonds (distance) C4'-P energy: -25.745
bonds (distance) P-C4' energy: -25.830
flat angles C4'-P-C4' energy: -32.946
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -27.759
Dist. restrs. and SS energy: 6.737 (S_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: 155
Temperature: 1.250000
Total energy: -324.923954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.923954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.532484 (E_RNA)
where:
Base-Base interactions energy: -205.254
where: short stacking energy: -99.054
Base-Backbone interact. energy: -0.355
local terms energy: -124.129727
where:
bonds (distance) C4'-P energy: -26.397
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -27.020
flat angles P-C4'-P energy: -19.345
tors. eta vs tors. theta energy: -18.039
Dist. restrs. and SS energy: 4.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -241.080526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.080526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.182407 (E_RNA)
where:
Base-Base interactions energy: -153.516
where: short stacking energy: -80.538
Base-Backbone interact. energy: 3.286
local terms energy: -95.952528
where:
bonds (distance) C4'-P energy: -25.317
bonds (distance) P-C4' energy: -20.668
flat angles C4'-P-C4' energy: -13.962
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -16.951
Dist. restrs. and SS energy: 5.102 (S_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: 155
Temperature: 1.350000
Total energy: -248.783560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.783560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.190757 (E_RNA)
where:
Base-Base interactions energy: -150.897
where: short stacking energy: -79.734
Base-Backbone interact. energy: 2.773
local terms energy: -105.066918
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -27.060
flat angles C4'-P-C4' energy: -21.082
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -13.171
Dist. restrs. and SS energy: 4.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -588.787310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.787310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.398005 (E_RNA)
where:
Base-Base interactions energy: -406.944
where: short stacking energy: -181.360
Base-Backbone interact. energy: -0.400
local terms energy: -188.054673
where:
bonds (distance) C4'-P energy: -33.275
bonds (distance) P-C4' energy: -32.097
flat angles C4'-P-C4' energy: -34.256
flat angles P-C4'-P energy: -31.972
tors. eta vs tors. theta energy: -56.454
Dist. restrs. and SS energy: 6.611 (S_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: 156
Temperature: 0.950000
Total energy: -574.143463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.143463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.886409 (E_RNA)
where:
Base-Base interactions energy: -398.326
where: short stacking energy: -172.810
Base-Backbone interact. energy: -0.126
local terms energy: -181.434542
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -38.029
flat angles C4'-P-C4' energy: -38.819
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -55.978
Dist. restrs. and SS energy: 5.743 (S_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: 156
Temperature: 1.000000
Total energy: -554.613554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.613554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.739389 (E_RNA)
where:
Base-Base interactions energy: -370.845
where: short stacking energy: -169.872
Base-Backbone interact. energy: -0.011
local terms energy: -189.882594
where:
bonds (distance) C4'-P energy: -35.363
bonds (distance) P-C4' energy: -33.467
flat angles C4'-P-C4' energy: -40.566
flat angles P-C4'-P energy: -25.749
tors. eta vs tors. theta energy: -54.737
Dist. restrs. and SS energy: 6.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -529.367119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.367119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.429841 (E_RNA)
where:
Base-Base interactions energy: -360.793
where: short stacking energy: -166.003
Base-Backbone interact. energy: -0.508
local terms energy: -174.129246
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -30.200
flat angles C4'-P-C4' energy: -34.649
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -55.951
Dist. restrs. and SS energy: 6.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -493.195615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.195615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.068487 (E_RNA)
where:
Base-Base interactions energy: -339.508
where: short stacking energy: -154.135
Base-Backbone interact. energy: -0.096
local terms energy: -160.465355
where:
bonds (distance) C4'-P energy: -34.424
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -34.861
flat angles P-C4'-P energy: -16.167
tors. eta vs tors. theta energy: -45.742
Dist. restrs. and SS energy: 6.873 (S_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: 156
Temperature: 1.150000
Total energy: -442.593605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.593605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.101329 (E_RNA)
where:
Base-Base interactions energy: -306.742
where: short stacking energy: -126.401
Base-Backbone interact. energy: -0.096
local terms energy: -142.263448
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -35.571
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: -38.035
Dist. restrs. and SS energy: 6.508 (S_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: 156
Temperature: 1.200000
Total energy: -395.142914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.142914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.974562 (E_RNA)
where:
Base-Base interactions energy: -256.825
where: short stacking energy: -118.868
Base-Backbone interact. energy: -0.759
local terms energy: -144.390825
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -22.264
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -38.014
Dist. restrs. and SS energy: 6.832 (S_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: 156
Temperature: 1.250000
Total energy: -326.195528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.195528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.501491 (E_RNA)
where:
Base-Base interactions energy: -219.080
where: short stacking energy: -83.561
Base-Backbone interact. energy: -0.560
local terms energy: -112.861644
where:
bonds (distance) C4'-P energy: -32.699
bonds (distance) P-C4' energy: -25.486
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -9.398
tors. eta vs tors. theta energy: -11.240
Dist. restrs. and SS energy: 6.306 (S_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: 156
Temperature: 1.300000
Total energy: -237.081265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.081265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.827020 (E_RNA)
where:
Base-Base interactions energy: -142.749
where: short stacking energy: -63.834
Base-Backbone interact. energy: -0.453
local terms energy: -98.625495
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -32.710
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -7.751
tors. eta vs tors. theta energy: 0.133
Dist. restrs. and SS energy: 4.746 (S_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: 156
Temperature: 1.350000
Total energy: -232.929609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.929609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.949910 (E_RNA)
where:
Base-Base interactions energy: -131.596
where: short stacking energy: -62.596
Base-Backbone interact. energy: -0.441
local terms energy: -106.913316
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -35.306
flat angles C4'-P-C4' energy: -20.614
flat angles P-C4'-P energy: -8.554
tors. eta vs tors. theta energy: -13.127
Dist. restrs. and SS energy: 6.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -593.765347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.765347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.222393 (E_RNA)
where:
Base-Base interactions energy: -414.139
where: short stacking energy: -180.635
Base-Backbone interact. energy: -0.689
local terms energy: -184.394142
where:
bonds (distance) C4'-P energy: -31.833
bonds (distance) P-C4' energy: -34.665
flat angles C4'-P-C4' energy: -36.843
flat angles P-C4'-P energy: -25.198
tors. eta vs tors. theta energy: -55.856
Dist. restrs. and SS energy: 5.457 (S_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: 157
Temperature: 0.950000
Total energy: -574.906061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.906061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.300034 (E_RNA)
where:
Base-Base interactions energy: -407.994
where: short stacking energy: -179.847
Base-Backbone interact. energy: -0.491
local terms energy: -171.814463
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -31.227
flat angles C4'-P-C4' energy: -39.790
flat angles P-C4'-P energy: -18.826
tors. eta vs tors. theta energy: -56.754
Dist. restrs. and SS energy: 5.394 (S_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: 157
Temperature: 1.000000
Total energy: -561.215617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.215617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.112051 (E_RNA)
where:
Base-Base interactions energy: -389.384
where: short stacking energy: -169.288
Base-Backbone interact. energy: -0.026
local terms energy: -177.702371
where:
bonds (distance) C4'-P energy: -22.961
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -36.956
flat angles P-C4'-P energy: -30.849
tors. eta vs tors. theta energy: -57.352
Dist. restrs. and SS energy: 5.896 (S_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: 157
Temperature: 1.050000
Total energy: -534.216483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.216483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.448368 (E_RNA)
where:
Base-Base interactions energy: -360.064
where: short stacking energy: -160.630
Base-Backbone interact. energy: -0.046
local terms energy: -180.339135
where:
bonds (distance) C4'-P energy: -34.325
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -37.521
flat angles P-C4'-P energy: -26.347
tors. eta vs tors. theta energy: -50.115
Dist. restrs. and SS energy: 6.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -491.503534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.503534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.321573 (E_RNA)
where:
Base-Base interactions energy: -343.950
where: short stacking energy: -147.701
Base-Backbone interact. energy: -0.826
local terms energy: -154.545350
where:
bonds (distance) C4'-P energy: -30.667
bonds (distance) P-C4' energy: -28.372
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -43.829
Dist. restrs. and SS energy: 7.818 (S_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: 157
Temperature: 1.150000
Total energy: -434.299228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.299228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.275485 (E_RNA)
where:
Base-Base interactions energy: -276.107
where: short stacking energy: -136.070
Base-Backbone interact. energy: -0.148
local terms energy: -163.020069
where:
bonds (distance) C4'-P energy: -21.270
bonds (distance) P-C4' energy: -35.186
flat angles C4'-P-C4' energy: -36.550
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -45.721
Dist. restrs. and SS energy: 4.976 (S_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: 157
Temperature: 1.200000
Total energy: -400.343283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.343283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.333804 (E_RNA)
where:
Base-Base interactions energy: -256.025
where: short stacking energy: -120.054
Base-Backbone interact. energy: -0.204
local terms energy: -150.104985
where:
bonds (distance) C4'-P energy: -37.744
bonds (distance) P-C4' energy: -32.443
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -27.789
Dist. restrs. and SS energy: 5.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -312.192854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.192854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.785826 (E_RNA)
where:
Base-Base interactions energy: -193.534
where: short stacking energy: -80.890
Base-Backbone interact. energy: -0.998
local terms energy: -123.253428
where:
bonds (distance) C4'-P energy: -23.888
bonds (distance) P-C4' energy: -28.216
flat angles C4'-P-C4' energy: -36.422
flat angles P-C4'-P energy: -17.195
tors. eta vs tors. theta energy: -17.533
Dist. restrs. and SS energy: 5.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -268.121711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.121711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.601852 (E_RNA)
where:
Base-Base interactions energy: -163.826
where: short stacking energy: -87.060
Base-Backbone interact. energy: 0.105
local terms energy: -111.881209
where:
bonds (distance) C4'-P energy: -28.800
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -26.359
flat angles P-C4'-P energy: -25.493
tors. eta vs tors. theta energy: -10.607
Dist. restrs. and SS energy: 7.480 (S_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: 157
Temperature: 1.350000
Total energy: -211.200709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.200709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.004357 (E_RNA)
where:
Base-Base interactions energy: -119.572
where: short stacking energy: -64.830
Base-Backbone interact. energy: -1.074
local terms energy: -98.801723
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -33.594
flat angles C4'-P-C4' energy: -17.534
flat angles P-C4'-P energy: -19.744
tors. eta vs tors. theta energy: 0.065
Dist. restrs. and SS energy: 7.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -577.103106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.103106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.285209 (E_RNA)
where:
Base-Base interactions energy: -391.549
where: short stacking energy: -172.510
Base-Backbone interact. energy: -0.054
local terms energy: -190.682627
where:
bonds (distance) C4'-P energy: -35.743
bonds (distance) P-C4' energy: -34.697
flat angles C4'-P-C4' energy: -34.064
flat angles P-C4'-P energy: -30.235
tors. eta vs tors. theta energy: -55.944
Dist. restrs. and SS energy: 5.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -575.937423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.937423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.567707 (E_RNA)
where:
Base-Base interactions energy: -404.674
where: short stacking energy: -177.168
Base-Backbone interact. energy: -0.047
local terms energy: -177.846921
where:
bonds (distance) C4'-P energy: -36.921
bonds (distance) P-C4' energy: -27.450
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -28.695
tors. eta vs tors. theta energy: -51.967
Dist. restrs. and SS energy: 6.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -547.920437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.920437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.171340 (E_RNA)
where:
Base-Base interactions energy: -370.767
where: short stacking energy: -150.307
Base-Backbone interact. energy: -0.009
local terms energy: -182.395308
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -39.664
flat angles C4'-P-C4' energy: -33.945
flat angles P-C4'-P energy: -29.069
tors. eta vs tors. theta energy: -52.528
Dist. restrs. and SS energy: 5.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -533.352569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.352569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.559875 (E_RNA)
where:
Base-Base interactions energy: -364.998
where: short stacking energy: -147.895
Base-Backbone interact. energy: -1.044
local terms energy: -172.518235
where:
bonds (distance) C4'-P energy: -35.781
bonds (distance) P-C4' energy: -31.564
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -25.095
tors. eta vs tors. theta energy: -46.726
Dist. restrs. and SS energy: 5.207 (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: 8
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -494.468133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.468133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.848898 (E_RNA)
where:
Base-Base interactions energy: -345.284
where: short stacking energy: -144.066
Base-Backbone interact. energy: -0.196
local terms energy: -155.393006
where:
bonds (distance) C4'-P energy: -21.164
bonds (distance) P-C4' energy: -31.527
flat angles C4'-P-C4' energy: -35.765
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -46.690
Dist. restrs. and SS energy: 6.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -444.552859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.552859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.096933 (E_RNA)
where:
Base-Base interactions energy: -296.129
where: short stacking energy: -125.794
Base-Backbone interact. energy: 1.068
local terms energy: -155.035246
where:
bonds (distance) C4'-P energy: -36.477
bonds (distance) P-C4' energy: -30.723
flat angles C4'-P-C4' energy: -37.755
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -28.993
Dist. restrs. and SS energy: 5.544 (S_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: 158
Temperature: 1.200000
Total energy: -387.912736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.912736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.487862 (E_RNA)
where:
Base-Base interactions energy: -246.186
where: short stacking energy: -110.709
Base-Backbone interact. energy: 5.886
local terms energy: -155.187564
where:
bonds (distance) C4'-P energy: -31.986
bonds (distance) P-C4' energy: -32.991
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -23.700
tors. eta vs tors. theta energy: -35.365
Dist. restrs. and SS energy: 7.575 (S_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: 158
Temperature: 1.250000
Total energy: -333.674576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.674576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.003372 (E_RNA)
where:
Base-Base interactions energy: -219.375
where: short stacking energy: -92.828
Base-Backbone interact. energy: -0.293
local terms energy: -118.335696
where:
bonds (distance) C4'-P energy: -24.238
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -17.091
tors. eta vs tors. theta energy: -18.597
Dist. restrs. and SS energy: 4.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -245.066515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.066515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.742395 (E_RNA)
where:
Base-Base interactions energy: -131.843
where: short stacking energy: -69.336
Base-Backbone interact. energy: -0.818
local terms energy: -117.080829
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -36.890
flat angles C4'-P-C4' energy: -31.062
flat angles P-C4'-P energy: -19.658
tors. eta vs tors. theta energy: -0.638
Dist. restrs. and SS energy: 4.676 (S_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: 158
Temperature: 1.350000
Total energy: -227.067390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.067390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.913432 (E_RNA)
where:
Base-Base interactions energy: -118.978
where: short stacking energy: -73.257
Base-Backbone interact. energy: -0.487
local terms energy: -114.448491
where:
bonds (distance) C4'-P energy: -23.065
bonds (distance) P-C4' energy: -29.747
flat angles C4'-P-C4' energy: -27.945
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -11.502
Dist. restrs. and SS energy: 6.846 (S_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: 159
Temperature: 0.900000
Total energy: -593.085900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.085900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.009089 (E_RNA)
where:
Base-Base interactions energy: -403.570
where: short stacking energy: -184.531
Base-Backbone interact. energy: 0.234
local terms energy: -195.672866
where:
bonds (distance) C4'-P energy: -29.189
bonds (distance) P-C4' energy: -31.214
flat angles C4'-P-C4' energy: -38.865
flat angles P-C4'-P energy: -33.798
tors. eta vs tors. theta energy: -62.607
Dist. restrs. and SS energy: 5.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -587.145751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.145751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.761066 (E_RNA)
where:
Base-Base interactions energy: -407.999
where: short stacking energy: -177.229
Base-Backbone interact. energy: 0.106
local terms energy: -184.868239
where:
bonds (distance) C4'-P energy: -31.133
bonds (distance) P-C4' energy: -35.663
flat angles C4'-P-C4' energy: -37.324
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -55.968
Dist. restrs. and SS energy: 5.615 (S_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: 159
Temperature: 1.000000
Total energy: -551.964763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.964763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.296417 (E_RNA)
where:
Base-Base interactions energy: -381.326
where: short stacking energy: -166.289
Base-Backbone interact. energy: -0.055
local terms energy: -175.914793
where:
bonds (distance) C4'-P energy: -31.403
bonds (distance) P-C4' energy: -34.590
flat angles C4'-P-C4' energy: -34.791
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -52.551
Dist. restrs. and SS energy: 5.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -526.351573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.351573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.661388 (E_RNA)
where:
Base-Base interactions energy: -357.498
where: short stacking energy: -143.458
Base-Backbone interact. energy: -0.163
local terms energy: -174.000252
where:
bonds (distance) C4'-P energy: -34.198
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -35.168
flat angles P-C4'-P energy: -28.297
tors. eta vs tors. theta energy: -48.799
Dist. restrs. and SS energy: 5.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -509.880600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.880600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.864699 (E_RNA)
where:
Base-Base interactions energy: -345.623
where: short stacking energy: -151.901
Base-Backbone interact. energy: -1.237
local terms energy: -169.004135
where:
bonds (distance) C4'-P energy: -29.124
bonds (distance) P-C4' energy: -33.769
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -50.804
Dist. restrs. and SS energy: 5.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -467.352825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.352825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.893922 (E_RNA)
where:
Base-Base interactions energy: -325.154
where: short stacking energy: -140.145
Base-Backbone interact. energy: 0.197
local terms energy: -147.936806
where:
bonds (distance) C4'-P energy: -20.857
bonds (distance) P-C4' energy: -30.238
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -27.195
tors. eta vs tors. theta energy: -38.949
Dist. restrs. and SS energy: 5.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -393.470441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.470441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.919329 (E_RNA)
where:
Base-Base interactions energy: -256.413
where: short stacking energy: -109.499
Base-Backbone interact. energy: 0.734
local terms energy: -148.240859
where:
bonds (distance) C4'-P energy: -31.838
bonds (distance) P-C4' energy: -32.560
flat angles C4'-P-C4' energy: -33.987
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -27.292
Dist. restrs. and SS energy: 10.449 (S_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: 159
Temperature: 1.250000
Total energy: -334.025537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.025537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.213261 (E_RNA)
where:
Base-Base interactions energy: -216.253
where: short stacking energy: -97.242
Base-Backbone interact. energy: -0.351
local terms energy: -123.609288
where:
bonds (distance) C4'-P energy: -25.922
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -31.052
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -20.312
Dist. restrs. and SS energy: 6.188 (S_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: 159
Temperature: 1.300000
Total energy: -265.832278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.832278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.150628 (E_RNA)
where:
Base-Base interactions energy: -155.949
where: short stacking energy: -74.945
Base-Backbone interact. energy: 2.599
local terms energy: -116.800634
where:
bonds (distance) C4'-P energy: -32.185
bonds (distance) P-C4' energy: -32.288
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -10.991
tors. eta vs tors. theta energy: -12.632
Dist. restrs. and SS energy: 4.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -218.366020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.366020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.558084 (E_RNA)
where:
Base-Base interactions energy: -104.318
where: short stacking energy: -54.126
Base-Backbone interact. energy: 0.813
local terms energy: -122.053413
where:
bonds (distance) C4'-P energy: -35.594
bonds (distance) P-C4' energy: -32.544
flat angles C4'-P-C4' energy: -24.017
flat angles P-C4'-P energy: -26.241
tors. eta vs tors. theta energy: -3.658
Dist. restrs. and SS energy: 7.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -594.122298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.122298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.931511 (E_RNA)
where:
Base-Base interactions energy: -416.975
where: short stacking energy: -182.191
Base-Backbone interact. energy: -0.183
local terms energy: -182.773552
where:
bonds (distance) C4'-P energy: -32.762
bonds (distance) P-C4' energy: -29.422
flat angles C4'-P-C4' energy: -38.247
flat angles P-C4'-P energy: -23.887
tors. eta vs tors. theta energy: -58.456
Dist. restrs. and SS energy: 5.809 (S_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: 160
Temperature: 0.950000
Total energy: -587.398074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.398074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.528388 (E_RNA)
where:
Base-Base interactions energy: -414.028
where: short stacking energy: -192.710
Base-Backbone interact. energy: -0.246
local terms energy: -179.254173
where:
bonds (distance) C4'-P energy: -22.818
bonds (distance) P-C4' energy: -33.111
flat angles C4'-P-C4' energy: -37.681
flat angles P-C4'-P energy: -26.720
tors. eta vs tors. theta energy: -58.925
Dist. restrs. and SS energy: 6.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -541.858996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.858996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.255934 (E_RNA)
where:
Base-Base interactions energy: -365.559
where: short stacking energy: -155.925
Base-Backbone interact. energy: -0.338
local terms energy: -181.358633
where:
bonds (distance) C4'-P energy: -35.704
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -30.028
flat angles P-C4'-P energy: -31.258
tors. eta vs tors. theta energy: -54.646
Dist. restrs. and SS energy: 5.397 (S_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: 160
Temperature: 1.050000
Total energy: -500.779734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.779734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.364247 (E_RNA)
where:
Base-Base interactions energy: -338.251
where: short stacking energy: -141.799
Base-Backbone interact. energy: -0.111
local terms energy: -167.002880
where:
bonds (distance) C4'-P energy: -35.108
bonds (distance) P-C4' energy: -34.812
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -19.034
tors. eta vs tors. theta energy: -46.846
Dist. restrs. and SS energy: 4.585 (S_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: 160
Temperature: 1.100000
Total energy: -508.991408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.991408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.336598 (E_RNA)
where:
Base-Base interactions energy: -344.461
where: short stacking energy: -160.369
Base-Backbone interact. energy: -1.120
local terms energy: -170.243387
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -35.635
flat angles C4'-P-C4' energy: -39.415
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -47.833
Dist. restrs. and SS energy: 6.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -455.816034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.816034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.698637 (E_RNA)
where:
Base-Base interactions energy: -312.167
where: short stacking energy: -136.865
Base-Backbone interact. energy: -0.751
local terms energy: -148.780747
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -21.067
tors. eta vs tors. theta energy: -39.445
Dist. restrs. and SS energy: 5.883 (S_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: 160
Temperature: 1.200000
Total energy: -348.404320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.404320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.883402 (E_RNA)
where:
Base-Base interactions energy: -213.334
where: short stacking energy: -100.259
Base-Backbone interact. energy: -0.346
local terms energy: -140.202908
where:
bonds (distance) C4'-P energy: -27.797
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -20.160
tors. eta vs tors. theta energy: -26.270
Dist. restrs. and SS energy: 5.479 (S_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: 160
Temperature: 1.250000
Total energy: -356.085824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.085824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.314035 (E_RNA)
where:
Base-Base interactions energy: -218.671
where: short stacking energy: -110.652
Base-Backbone interact. energy: -0.524
local terms energy: -145.119767
where:
bonds (distance) C4'-P energy: -29.080
bonds (distance) P-C4' energy: -32.432
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -24.271
tors. eta vs tors. theta energy: -29.330
Dist. restrs. and SS energy: 8.228 (S_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: 160
Temperature: 1.300000
Total energy: -250.974824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.974824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.603737 (E_RNA)
where:
Base-Base interactions energy: -123.756
where: short stacking energy: -57.019
Base-Backbone interact. energy: -1.410
local terms energy: -129.438060
where:
bonds (distance) C4'-P energy: -25.322
bonds (distance) P-C4' energy: -33.799
flat angles C4'-P-C4' energy: -31.751
flat angles P-C4'-P energy: -26.767
tors. eta vs tors. theta energy: -11.798
Dist. restrs. and SS energy: 3.629 (S_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: 160
Temperature: 1.350000
Total energy: -231.491062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.491062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.589764 (E_RNA)
where:
Base-Base interactions energy: -125.666
where: short stacking energy: -59.133
Base-Backbone interact. energy: -2.041
local terms energy: -110.882701
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -26.238
flat angles C4'-P-C4' energy: -34.122
flat angles P-C4'-P energy: -17.169
tors. eta vs tors. theta energy: -7.426
Dist. restrs. and SS energy: 7.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -605.526512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.526512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.113861 (E_RNA)
where:
Base-Base interactions energy: -421.538
where: short stacking energy: -185.751
Base-Backbone interact. energy: -0.333
local terms energy: -189.243153
where:
bonds (distance) C4'-P energy: -26.065
bonds (distance) P-C4' energy: -37.852
flat angles C4'-P-C4' energy: -41.381
flat angles P-C4'-P energy: -27.968
tors. eta vs tors. theta energy: -55.977
Dist. restrs. and SS energy: 5.587 (S_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: 161
Temperature: 0.950000
Total energy: -582.598461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.598461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.888723 (E_RNA)
where:
Base-Base interactions energy: -394.283
where: short stacking energy: -166.031
Base-Backbone interact. energy: 0.494
local terms energy: -194.100295
where:
bonds (distance) C4'-P energy: -34.179
bonds (distance) P-C4' energy: -38.462
flat angles C4'-P-C4' energy: -37.470
flat angles P-C4'-P energy: -30.477
tors. eta vs tors. theta energy: -53.513
Dist. restrs. and SS energy: 5.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -536.413845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.413845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.077029 (E_RNA)
where:
Base-Base interactions energy: -360.136
where: short stacking energy: -159.314
Base-Backbone interact. energy: -0.070
local terms energy: -181.871936
where:
bonds (distance) C4'-P energy: -34.731
bonds (distance) P-C4' energy: -34.257
flat angles C4'-P-C4' energy: -33.853
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -55.985
Dist. restrs. and SS energy: 5.663 (S_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: 161
Temperature: 1.050000
Total energy: -528.473308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.473308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.293189 (E_RNA)
where:
Base-Base interactions energy: -374.330
where: short stacking energy: -161.477
Base-Backbone interact. energy: 0.003
local terms energy: -159.965705
where:
bonds (distance) C4'-P energy: -35.616
bonds (distance) P-C4' energy: -19.642
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -26.800
tors. eta vs tors. theta energy: -45.847
Dist. restrs. and SS energy: 5.820 (S_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: 161
Temperature: 1.100000
Total energy: -500.450204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.450204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.629352 (E_RNA)
where:
Base-Base interactions energy: -346.706
where: short stacking energy: -159.602
Base-Backbone interact. energy: -0.644
local terms energy: -158.279606
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -28.525
flat angles C4'-P-C4' energy: -28.956
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -49.009
Dist. restrs. and SS energy: 5.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -438.832413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.832413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.032897 (E_RNA)
where:
Base-Base interactions energy: -295.337
where: short stacking energy: -125.760
Base-Backbone interact. energy: -0.096
local terms energy: -149.599991
where:
bonds (distance) C4'-P energy: -23.554
bonds (distance) P-C4' energy: -25.341
flat angles C4'-P-C4' energy: -38.060
flat angles P-C4'-P energy: -23.635
tors. eta vs tors. theta energy: -39.009
Dist. restrs. and SS energy: 6.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -344.502109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.502109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.275219 (E_RNA)
where:
Base-Base interactions energy: -218.897
where: short stacking energy: -104.624
Base-Backbone interact. energy: -0.991
local terms energy: -130.387464
where:
bonds (distance) C4'-P energy: -24.091
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -24.342
Dist. restrs. and SS energy: 5.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -348.228609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.228609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.275694 (E_RNA)
where:
Base-Base interactions energy: -215.302
where: short stacking energy: -100.829
Base-Backbone interact. energy: -0.301
local terms energy: -139.672526
where:
bonds (distance) C4'-P energy: -30.018
bonds (distance) P-C4' energy: -30.473
flat angles C4'-P-C4' energy: -31.973
flat angles P-C4'-P energy: -21.442
tors. eta vs tors. theta energy: -25.767
Dist. restrs. and SS energy: 7.047 (S_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: 161
Temperature: 1.300000
Total energy: -219.474026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.474026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.568354 (E_RNA)
where:
Base-Base interactions energy: -103.022
where: short stacking energy: -68.204
Base-Backbone interact. energy: -0.630
local terms energy: -124.916791
where:
bonds (distance) C4'-P energy: -33.760
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -29.086
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -9.494
Dist. restrs. and SS energy: 9.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -220.268990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.268990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.175660 (E_RNA)
where:
Base-Base interactions energy: -122.274
where: short stacking energy: -71.020
Base-Backbone interact. energy: -0.242
local terms energy: -106.624044
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -37.279
flat angles C4'-P-C4' energy: -19.620
flat angles P-C4'-P energy: -14.099
tors. eta vs tors. theta energy: -9.236
Dist. restrs. and SS energy: 7.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -573.940314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.940314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.706901 (E_RNA)
where:
Base-Base interactions energy: -390.803
where: short stacking energy: -179.414
Base-Backbone interact. energy: -0.471
local terms energy: -188.433151
where:
bonds (distance) C4'-P energy: -39.503
bonds (distance) P-C4' energy: -35.122
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -28.331
tors. eta vs tors. theta energy: -52.618
Dist. restrs. and SS energy: 5.767 (S_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: 162
Temperature: 0.950000
Total energy: -558.859669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.859669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.253318 (E_RNA)
where:
Base-Base interactions energy: -382.933
where: short stacking energy: -167.681
Base-Backbone interact. energy: -0.195
local terms energy: -181.124779
where:
bonds (distance) C4'-P energy: -36.275
bonds (distance) P-C4' energy: -34.799
flat angles C4'-P-C4' energy: -35.707
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -52.231
Dist. restrs. and SS energy: 5.394 (S_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: 162
Temperature: 1.000000
Total energy: -558.937689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.937689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.376534 (E_RNA)
where:
Base-Base interactions energy: -383.867
where: short stacking energy: -168.064
Base-Backbone interact. energy: -0.383
local terms energy: -181.126074
where:
bonds (distance) C4'-P energy: -33.154
bonds (distance) P-C4' energy: -34.414
flat angles C4'-P-C4' energy: -37.925
flat angles P-C4'-P energy: -24.517
tors. eta vs tors. theta energy: -51.116
Dist. restrs. and SS energy: 6.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -531.585648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.585648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.977649 (E_RNA)
where:
Base-Base interactions energy: -364.273
where: short stacking energy: -157.676
Base-Backbone interact. energy: -0.070
local terms energy: -172.634581
where:
bonds (distance) C4'-P energy: -32.081
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -26.902
tors. eta vs tors. theta energy: -49.950
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: 5, replica: 7
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -504.831230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.831230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.468100 (E_RNA)
where:
Base-Base interactions energy: -342.301
where: short stacking energy: -143.606
Base-Backbone interact. energy: -0.839
local terms energy: -167.328141
where:
bonds (distance) C4'-P energy: -24.220
bonds (distance) P-C4' energy: -34.109
flat angles C4'-P-C4' energy: -36.497
flat angles P-C4'-P energy: -26.491
tors. eta vs tors. theta energy: -46.011
Dist. restrs. and SS energy: 5.637 (S_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: 162
Temperature: 1.150000
Total energy: -451.560749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.560749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.990363 (E_RNA)
where:
Base-Base interactions energy: -300.460
where: short stacking energy: -129.700
Base-Backbone interact. energy: 0.448
local terms energy: -157.978704
where:
bonds (distance) C4'-P energy: -33.659
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -21.125
tors. eta vs tors. theta energy: -42.958
Dist. restrs. and SS energy: 6.430 (S_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: 162
Temperature: 1.200000
Total energy: -369.096596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.096596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.124998 (E_RNA)
where:
Base-Base interactions energy: -233.481
where: short stacking energy: -112.171
Base-Backbone interact. energy: -0.324
local terms energy: -144.320521
where:
bonds (distance) C4'-P energy: -26.350
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -33.587
flat angles P-C4'-P energy: -26.804
tors. eta vs tors. theta energy: -27.329
Dist. restrs. and SS energy: 9.028 (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: 4
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -350.283289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.283289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.091398 (E_RNA)
where:
Base-Base interactions energy: -215.690
where: short stacking energy: -98.454
Base-Backbone interact. energy: 0.262
local terms energy: -140.663602
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -34.336
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -30.041
Dist. restrs. and SS energy: 5.808 (S_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: 162
Temperature: 1.300000
Total energy: -203.480629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.480629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.288919 (E_RNA)
where:
Base-Base interactions energy: -111.601
where: short stacking energy: -61.339
Base-Backbone interact. energy: -0.749
local terms energy: -97.938576
where:
bonds (distance) C4'-P energy: -25.078
bonds (distance) P-C4' energy: -24.623
flat angles C4'-P-C4' energy: -26.857
flat angles P-C4'-P energy: -12.751
tors. eta vs tors. theta energy: -8.628
Dist. restrs. and SS energy: 6.808 (S_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: 162
Temperature: 1.350000
Total energy: -195.056482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.056482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.173969 (E_RNA)
where:
Base-Base interactions energy: -115.018
where: short stacking energy: -57.220
Base-Backbone interact. energy: -0.293
local terms energy: -87.862392
where:
bonds (distance) C4'-P energy: -21.498
bonds (distance) P-C4' energy: -25.271
flat angles C4'-P-C4' energy: -28.388
flat angles P-C4'-P energy: -8.733
tors. eta vs tors. theta energy: -3.973
Dist. restrs. and SS energy: 8.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -573.108281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.108281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.547105 (E_RNA)
where:
Base-Base interactions energy: -396.130
where: short stacking energy: -176.403
Base-Backbone interact. energy: -0.115
local terms energy: -184.774662
where:
bonds (distance) C4'-P energy: -35.778
bonds (distance) P-C4' energy: -32.255
flat angles C4'-P-C4' energy: -37.082
flat angles P-C4'-P energy: -24.107
tors. eta vs tors. theta energy: -55.553
Dist. restrs. and SS energy: 6.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -562.374025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.374025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.728839 (E_RNA)
where:
Base-Base interactions energy: -395.159
where: short stacking energy: -170.482
Base-Backbone interact. energy: -0.227
local terms energy: -172.343225
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -30.464
flat angles C4'-P-C4' energy: -37.561
flat angles P-C4'-P energy: -26.149
tors. eta vs tors. theta energy: -49.959
Dist. restrs. and SS energy: 5.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -558.038204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.038204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.174503 (E_RNA)
where:
Base-Base interactions energy: -381.908
where: short stacking energy: -162.942
Base-Backbone interact. energy: -0.664
local terms energy: -181.601814
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -37.755
flat angles C4'-P-C4' energy: -34.031
flat angles P-C4'-P energy: -26.863
tors. eta vs tors. theta energy: -54.701
Dist. restrs. and SS energy: 6.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -529.245535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.245535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.755692 (E_RNA)
where:
Base-Base interactions energy: -348.366
where: short stacking energy: -160.351
Base-Backbone interact. energy: -1.804
local terms energy: -184.585788
where:
bonds (distance) C4'-P energy: -29.254
bonds (distance) P-C4' energy: -34.636
flat angles C4'-P-C4' energy: -40.353
flat angles P-C4'-P energy: -26.212
tors. eta vs tors. theta energy: -54.130
Dist. restrs. and SS energy: 5.510 (S_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: 163
Temperature: 1.100000
Total energy: -499.063787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.063787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.944542 (E_RNA)
where:
Base-Base interactions energy: -338.619
where: short stacking energy: -151.274
Base-Backbone interact. energy: -0.522
local terms energy: -164.802691
where:
bonds (distance) C4'-P energy: -35.940
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -37.295
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -37.825
Dist. restrs. and SS energy: 4.881 (S_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: 163
Temperature: 1.150000
Total energy: -466.687557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.687557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.764209 (E_RNA)
where:
Base-Base interactions energy: -328.232
where: short stacking energy: -135.427
Base-Backbone interact. energy: -0.190
local terms energy: -144.342614
where:
bonds (distance) C4'-P energy: -24.737
bonds (distance) P-C4' energy: -29.407
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -39.807
Dist. restrs. and SS energy: 6.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -409.500549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.500549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.985421 (E_RNA)
where:
Base-Base interactions energy: -272.330
where: short stacking energy: -118.992
Base-Backbone interact. energy: -0.043
local terms energy: -142.612329
where:
bonds (distance) C4'-P energy: -34.111
bonds (distance) P-C4' energy: -36.418
flat angles C4'-P-C4' energy: -20.548
flat angles P-C4'-P energy: -18.385
tors. eta vs tors. theta energy: -33.150
Dist. restrs. and SS energy: 5.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -339.615557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.615557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.637515 (E_RNA)
where:
Base-Base interactions energy: -215.359
where: short stacking energy: -92.435
Base-Backbone interact. energy: 1.219
local terms energy: -130.497567
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -36.392
flat angles C4'-P-C4' energy: -30.130
flat angles P-C4'-P energy: -10.055
tors. eta vs tors. theta energy: -24.228
Dist. restrs. and SS energy: 5.022 (S_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: 163
Temperature: 1.300000
Total energy: -210.375692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.375692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.027445 (E_RNA)
where:
Base-Base interactions energy: -102.328
where: short stacking energy: -64.952
Base-Backbone interact. energy: 1.060
local terms energy: -120.758949
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -38.791
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -15.848
tors. eta vs tors. theta energy: -11.602
Dist. restrs. and SS energy: 11.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -169.291620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.291620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.437002 (E_RNA)
where:
Base-Base interactions energy: -81.248
where: short stacking energy: -51.889
Base-Backbone interact. energy: 0.319
local terms energy: -95.507918
where:
bonds (distance) C4'-P energy: -20.566
bonds (distance) P-C4' energy: -31.700
flat angles C4'-P-C4' energy: -20.215
flat angles P-C4'-P energy: -19.588
tors. eta vs tors. theta energy: -3.439
Dist. restrs. and SS energy: 7.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -591.795404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.795404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.723210 (E_RNA)
where:
Base-Base interactions energy: -402.295
where: short stacking energy: -186.935
Base-Backbone interact. energy: -0.001
local terms energy: -195.427431
where:
bonds (distance) C4'-P energy: -35.244
bonds (distance) P-C4' energy: -33.197
flat angles C4'-P-C4' energy: -39.480
flat angles P-C4'-P energy: -27.805
tors. eta vs tors. theta energy: -59.701
Dist. restrs. and SS energy: 5.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -580.084248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.084248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.244222 (E_RNA)
where:
Base-Base interactions energy: -391.766
where: short stacking energy: -180.285
Base-Backbone interact. energy: -0.001
local terms energy: -194.476821
where:
bonds (distance) C4'-P energy: -39.136
bonds (distance) P-C4' energy: -30.722
flat angles C4'-P-C4' energy: -38.433
flat angles P-C4'-P energy: -29.405
tors. eta vs tors. theta energy: -56.781
Dist. restrs. and SS energy: 6.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -547.595796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.595796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.852561 (E_RNA)
where:
Base-Base interactions energy: -375.686
where: short stacking energy: -166.288
Base-Backbone interact. energy: -0.877
local terms energy: -177.289122
where:
bonds (distance) C4'-P energy: -33.931
bonds (distance) P-C4' energy: -29.577
flat angles C4'-P-C4' energy: -38.783
flat angles P-C4'-P energy: -29.298
tors. eta vs tors. theta energy: -45.701
Dist. restrs. and SS energy: 6.257 (S_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: 164
Temperature: 1.050000
Total energy: -543.898822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.898822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.139314 (E_RNA)
where:
Base-Base interactions energy: -363.166
where: short stacking energy: -180.322
Base-Backbone interact. energy: -0.793
local terms energy: -186.180595
where:
bonds (distance) C4'-P energy: -29.025
bonds (distance) P-C4' energy: -35.963
flat angles C4'-P-C4' energy: -34.677
flat angles P-C4'-P energy: -25.636
tors. eta vs tors. theta energy: -60.879
Dist. restrs. and SS energy: 6.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -493.344371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.344371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.184213 (E_RNA)
where:
Base-Base interactions energy: -334.412
where: short stacking energy: -155.057
Base-Backbone interact. energy: -0.509
local terms energy: -164.262963
where:
bonds (distance) C4'-P energy: -32.116
bonds (distance) P-C4' energy: -27.447
flat angles C4'-P-C4' energy: -35.961
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -48.661
Dist. restrs. and SS energy: 5.840 (S_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: 164
Temperature: 1.150000
Total energy: -475.214095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.214095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.747812 (E_RNA)
where:
Base-Base interactions energy: -318.205
where: short stacking energy: -139.798
Base-Backbone interact. energy: -0.379
local terms energy: -161.163819
where:
bonds (distance) C4'-P energy: -27.395
bonds (distance) P-C4' energy: -28.918
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -27.814
tors. eta vs tors. theta energy: -46.041
Dist. restrs. and SS energy: 4.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -409.046020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.046020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.087159 (E_RNA)
where:
Base-Base interactions energy: -265.489
where: short stacking energy: -123.200
Base-Backbone interact. energy: -0.300
local terms energy: -149.298164
where:
bonds (distance) C4'-P energy: -32.376
bonds (distance) P-C4' energy: -31.352
flat angles C4'-P-C4' energy: -33.083
flat angles P-C4'-P energy: -22.306
tors. eta vs tors. theta energy: -30.182
Dist. restrs. and SS energy: 6.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -373.298101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.298101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.172454 (E_RNA)
where:
Base-Base interactions energy: -236.761
where: short stacking energy: -109.693
Base-Backbone interact. energy: -0.508
local terms energy: -139.902649
where:
bonds (distance) C4'-P energy: -19.774
bonds (distance) P-C4' energy: -31.082
flat angles C4'-P-C4' energy: -37.822
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -28.413
Dist. restrs. and SS energy: 3.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -196.750319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.750319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.572749 (E_RNA)
where:
Base-Base interactions energy: -96.944
where: short stacking energy: -63.809
Base-Backbone interact. energy: -1.337
local terms energy: -106.291670
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -24.231
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -20.933
tors. eta vs tors. theta energy: -6.967
Dist. restrs. and SS energy: 7.822 (S_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: 164
Temperature: 1.350000
Total energy: -155.409734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.409734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.739690 (E_RNA)
where:
Base-Base interactions energy: -70.570
where: short stacking energy: -55.141
Base-Backbone interact. energy: 0.296
local terms energy: -97.466185
where:
bonds (distance) C4'-P energy: -26.560
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -25.835
flat angles P-C4'-P energy: -13.205
tors. eta vs tors. theta energy: -4.565
Dist. restrs. and SS energy: 12.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -591.076741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.076741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.646029 (E_RNA)
where:
Base-Base interactions energy: -403.630
where: short stacking energy: -186.726
Base-Backbone interact. energy: -0.653
local terms energy: -192.363027
where:
bonds (distance) C4'-P energy: -37.074
bonds (distance) P-C4' energy: -33.581
flat angles C4'-P-C4' energy: -39.522
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -58.910
Dist. restrs. and SS energy: 5.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -563.054322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.054322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.796138 (E_RNA)
where:
Base-Base interactions energy: -390.642
where: short stacking energy: -178.523
Base-Backbone interact. energy: -0.082
local terms energy: -179.072370
where:
bonds (distance) C4'-P energy: -32.017
bonds (distance) P-C4' energy: -33.365
flat angles C4'-P-C4' energy: -37.842
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -56.130
Dist. restrs. and SS energy: 6.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -541.541606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.541606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.877452 (E_RNA)
where:
Base-Base interactions energy: -372.793
where: short stacking energy: -169.678
Base-Backbone interact. energy: -0.060
local terms energy: -175.024061
where:
bonds (distance) C4'-P energy: -30.975
bonds (distance) P-C4' energy: -25.679
flat angles C4'-P-C4' energy: -37.697
flat angles P-C4'-P energy: -27.330
tors. eta vs tors. theta energy: -53.343
Dist. restrs. and SS energy: 6.336 (S_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: 165
Temperature: 1.050000
Total energy: -529.632700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.632700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.838034 (E_RNA)
where:
Base-Base interactions energy: -371.924
where: short stacking energy: -147.675
Base-Backbone interact. energy: -1.652
local terms energy: -162.262210
where:
bonds (distance) C4'-P energy: -25.761
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -36.721
flat angles P-C4'-P energy: -24.137
tors. eta vs tors. theta energy: -48.697
Dist. restrs. and SS energy: 6.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -498.441310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.441310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.222970 (E_RNA)
where:
Base-Base interactions energy: -347.382
where: short stacking energy: -151.975
Base-Backbone interact. energy: -0.967
local terms energy: -155.873903
where:
bonds (distance) C4'-P energy: -18.682
bonds (distance) P-C4' energy: -29.247
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -26.736
tors. eta vs tors. theta energy: -48.069
Dist. restrs. and SS energy: 5.782 (S_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: 165
Temperature: 1.150000
Total energy: -527.530283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.530283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.865923 (E_RNA)
where:
Base-Base interactions energy: -355.353
where: short stacking energy: -160.159
Base-Backbone interact. energy: 0.209
local terms energy: -178.721740
where:
bonds (distance) C4'-P energy: -33.713
bonds (distance) P-C4' energy: -34.105
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -55.486
Dist. restrs. and SS energy: 6.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -404.418654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.418654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.805576 (E_RNA)
where:
Base-Base interactions energy: -261.255
where: short stacking energy: -113.455
Base-Backbone interact. energy: -0.913
local terms energy: -147.637358
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -35.410
flat angles C4'-P-C4' energy: -32.939
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -35.801
Dist. restrs. and SS energy: 5.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -349.574457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.574457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.259290 (E_RNA)
where:
Base-Base interactions energy: -239.657
where: short stacking energy: -95.308
Base-Backbone interact. energy: -0.577
local terms energy: -117.025400
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -15.971
Dist. restrs. and SS energy: 7.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -207.603421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.603421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.125666 (E_RNA)
where:
Base-Base interactions energy: -116.758
where: short stacking energy: -65.176
Base-Backbone interact. energy: -0.624
local terms energy: -107.743786
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -29.748
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -17.353
tors. eta vs tors. theta energy: -6.309
Dist. restrs. and SS energy: 17.522 (S_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: 165
Temperature: 1.350000
Total energy: -164.480521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.480521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.476955 (E_RNA)
where:
Base-Base interactions energy: -71.184
where: short stacking energy: -48.567
Base-Backbone interact. energy: 2.031
local terms energy: -105.303421
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -32.976
flat angles C4'-P-C4' energy: -25.191
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -8.478
Dist. restrs. and SS energy: 7.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -583.685644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.685644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.044947 (E_RNA)
where:
Base-Base interactions energy: -398.553
where: short stacking energy: -167.171
Base-Backbone interact. energy: -0.006
local terms energy: -191.486056
where:
bonds (distance) C4'-P energy: -36.916
bonds (distance) P-C4' energy: -35.393
flat angles C4'-P-C4' energy: -34.436
flat angles P-C4'-P energy: -29.594
tors. eta vs tors. theta energy: -55.147
Dist. restrs. and SS energy: 6.359 (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: 6
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -582.605395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.605395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.638264 (E_RNA)
where:
Base-Base interactions energy: -401.445
where: short stacking energy: -177.332
Base-Backbone interact. energy: -0.018
local terms energy: -188.175160
where:
bonds (distance) C4'-P energy: -35.728
bonds (distance) P-C4' energy: -33.101
flat angles C4'-P-C4' energy: -37.091
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -57.593
Dist. restrs. and SS energy: 7.033 (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: 10
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -527.063510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.063510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.512316 (E_RNA)
where:
Base-Base interactions energy: -366.588
where: short stacking energy: -151.632
Base-Backbone interact. energy: -0.825
local terms energy: -165.157216
where:
bonds (distance) C4'-P energy: -27.292
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -38.020
flat angles P-C4'-P energy: -25.142
tors. eta vs tors. theta energy: -47.441
Dist. restrs. and SS energy: 5.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -512.815524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.815524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.624457 (E_RNA)
where:
Base-Base interactions energy: -357.661
where: short stacking energy: -156.198
Base-Backbone interact. energy: -0.118
local terms energy: -158.845036
where:
bonds (distance) C4'-P energy: -24.081
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -34.239
flat angles P-C4'-P energy: -20.743
tors. eta vs tors. theta energy: -48.125
Dist. restrs. and SS energy: 3.809 (S_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: 166
Temperature: 1.100000
Total energy: -499.874354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.874354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.865467 (E_RNA)
where:
Base-Base interactions energy: -338.259
where: short stacking energy: -143.377
Base-Backbone interact. energy: 1.512
local terms energy: -169.119020
where:
bonds (distance) C4'-P energy: -33.261
bonds (distance) P-C4' energy: -32.148
flat angles C4'-P-C4' energy: -35.231
flat angles P-C4'-P energy: -18.926
tors. eta vs tors. theta energy: -49.553
Dist. restrs. and SS energy: 5.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -485.374492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.374492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.632261 (E_RNA)
where:
Base-Base interactions energy: -328.006
where: short stacking energy: -150.628
Base-Backbone interact. energy: 0.131
local terms energy: -162.757237
where:
bonds (distance) C4'-P energy: -34.396
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -34.162
flat angles P-C4'-P energy: -24.890
tors. eta vs tors. theta energy: -40.352
Dist. restrs. and SS energy: 5.258 (S_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: 166
Temperature: 1.200000
Total energy: -350.575053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.575053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.645644 (E_RNA)
where:
Base-Base interactions energy: -227.539
where: short stacking energy: -90.696
Base-Backbone interact. energy: -0.536
local terms energy: -128.570480
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -34.563
flat angles P-C4'-P energy: -23.096
tors. eta vs tors. theta energy: -17.898
Dist. restrs. and SS energy: 6.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -413.736530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.736530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.809769 (E_RNA)
where:
Base-Base interactions energy: -275.232
where: short stacking energy: -110.247
Base-Backbone interact. energy: -0.609
local terms energy: -143.968633
where:
bonds (distance) C4'-P energy: -26.215
bonds (distance) P-C4' energy: -29.300
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -21.538
tors. eta vs tors. theta energy: -35.085
Dist. restrs. and SS energy: 6.073 (S_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: 166
Temperature: 1.300000
Total energy: -249.304718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.304718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.699454 (E_RNA)
where:
Base-Base interactions energy: -143.706
where: short stacking energy: -66.429
Base-Backbone interact. energy: 0.105
local terms energy: -115.098175
where:
bonds (distance) C4'-P energy: -31.932
bonds (distance) P-C4' energy: -26.908
flat angles C4'-P-C4' energy: -32.645
flat angles P-C4'-P energy: -18.525
tors. eta vs tors. theta energy: -5.088
Dist. restrs. and SS energy: 9.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -176.584336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.584336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.398668 (E_RNA)
where:
Base-Base interactions energy: -85.633
where: short stacking energy: -36.624
Base-Backbone interact. energy: -1.957
local terms energy: -97.808720
where:
bonds (distance) C4'-P energy: -33.266
bonds (distance) P-C4' energy: -28.863
flat angles C4'-P-C4' energy: -25.379
flat angles P-C4'-P energy: -8.768
tors. eta vs tors. theta energy: -1.532
Dist. restrs. and SS energy: 8.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -577.339354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.339354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.204321 (E_RNA)
where:
Base-Base interactions energy: -396.949
where: short stacking energy: -172.891
Base-Backbone interact. energy: -0.500
local terms energy: -187.755698
where:
bonds (distance) C4'-P energy: -35.210
bonds (distance) P-C4' energy: -35.942
flat angles C4'-P-C4' energy: -38.578
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -55.128
Dist. restrs. and SS energy: 7.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -573.890919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.890919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.656099 (E_RNA)
where:
Base-Base interactions energy: -396.171
where: short stacking energy: -175.607
Base-Backbone interact. energy: -0.099
local terms energy: -182.386153
where:
bonds (distance) C4'-P energy: -25.969
bonds (distance) P-C4' energy: -33.403
flat angles C4'-P-C4' energy: -42.013
flat angles P-C4'-P energy: -24.092
tors. eta vs tors. theta energy: -56.910
Dist. restrs. and SS energy: 4.765 (S_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: 167
Temperature: 1.000000
Total energy: -539.716923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.716923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.028391 (E_RNA)
where:
Base-Base interactions energy: -389.026
where: short stacking energy: -159.386
Base-Backbone interact. energy: -0.467
local terms energy: -157.534854
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -27.519
flat angles C4'-P-C4' energy: -37.885
flat angles P-C4'-P energy: -15.862
tors. eta vs tors. theta energy: -49.350
Dist. restrs. and SS energy: 7.311 (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: 8
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -534.841894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.841894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.083638 (E_RNA)
where:
Base-Base interactions energy: -371.014
where: short stacking energy: -140.524
Base-Backbone interact. energy: -0.162
local terms energy: -169.907667
where:
bonds (distance) C4'-P energy: -32.073
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -36.529
flat angles P-C4'-P energy: -19.381
tors. eta vs tors. theta energy: -49.227
Dist. restrs. and SS energy: 6.242 (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: 7
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -508.946478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.946478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.263043 (E_RNA)
where:
Base-Base interactions energy: -346.385
where: short stacking energy: -162.078
Base-Backbone interact. energy: 2.923
local terms energy: -171.801590
where:
bonds (distance) C4'-P energy: -30.743
bonds (distance) P-C4' energy: -35.680
flat angles C4'-P-C4' energy: -38.179
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -44.669
Dist. restrs. and SS energy: 6.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -501.338616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.338616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.401747 (E_RNA)
where:
Base-Base interactions energy: -332.669
where: short stacking energy: -140.818
Base-Backbone interact. energy: -0.557
local terms energy: -175.174800
where:
bonds (distance) C4'-P energy: -31.775
bonds (distance) P-C4' energy: -40.338
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -26.547
tors. eta vs tors. theta energy: -46.874
Dist. restrs. and SS energy: 7.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -299.894005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.894005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.140806 (E_RNA)
where:
Base-Base interactions energy: -192.697
where: short stacking energy: -80.289
Base-Backbone interact. energy: -1.610
local terms energy: -111.833829
where:
bonds (distance) C4'-P energy: -26.474
bonds (distance) P-C4' energy: -30.332
flat angles C4'-P-C4' energy: -24.439
flat angles P-C4'-P energy: -15.665
tors. eta vs tors. theta energy: -14.925
Dist. restrs. and SS energy: 6.247 (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: 4
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -365.554836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.554836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.463503 (E_RNA)
where:
Base-Base interactions energy: -241.962
where: short stacking energy: -120.068
Base-Backbone interact. energy: -0.179
local terms energy: -130.322712
where:
bonds (distance) C4'-P energy: -19.336
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -35.173
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -29.317
Dist. restrs. and SS energy: 6.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -243.673248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.673248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.934570 (E_RNA)
where:
Base-Base interactions energy: -146.175
where: short stacking energy: -68.751
Base-Backbone interact. energy: 0.369
local terms energy: -105.128721
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -33.469
flat angles C4'-P-C4' energy: -18.442
flat angles P-C4'-P energy: -15.416
tors. eta vs tors. theta energy: -13.030
Dist. restrs. and SS energy: 7.261 (S_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: 167
Temperature: 1.350000
Total energy: -156.374921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.374921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.797699 (E_RNA)
where:
Base-Base interactions energy: -68.048
where: short stacking energy: -36.486
Base-Backbone interact. energy: 0.867
local terms energy: -104.616577
where:
bonds (distance) C4'-P energy: -27.378
bonds (distance) P-C4' energy: -37.871
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -12.409
tors. eta vs tors. theta energy: 0.328
Dist. restrs. and SS energy: 15.423 (S_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: 168
Temperature: 0.900000
Total energy: -575.162733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.162733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.261016 (E_RNA)
where:
Base-Base interactions energy: -392.682
where: short stacking energy: -180.375
Base-Backbone interact. energy: -0.378
local terms energy: -188.201011
where:
bonds (distance) C4'-P energy: -29.533
bonds (distance) P-C4' energy: -34.692
flat angles C4'-P-C4' energy: -39.371
flat angles P-C4'-P energy: -28.810
tors. eta vs tors. theta energy: -55.795
Dist. restrs. and SS energy: 6.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -578.592416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.592416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.195145 (E_RNA)
where:
Base-Base interactions energy: -393.668
where: short stacking energy: -170.337
Base-Backbone interact. energy: -0.377
local terms energy: -189.150135
where:
bonds (distance) C4'-P energy: -33.787
bonds (distance) P-C4' energy: -31.554
flat angles C4'-P-C4' energy: -41.492
flat angles P-C4'-P energy: -28.305
tors. eta vs tors. theta energy: -54.012
Dist. restrs. and SS energy: 4.603 (S_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: 168
Temperature: 1.000000
Total energy: -550.688094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.688094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.445845 (E_RNA)
where:
Base-Base interactions energy: -386.168
where: short stacking energy: -157.554
Base-Backbone interact. energy: -0.751
local terms energy: -170.526539
where:
bonds (distance) C4'-P energy: -37.343
bonds (distance) P-C4' energy: -30.175
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -19.383
tors. eta vs tors. theta energy: -53.914
Dist. restrs. and SS energy: 6.758 (S_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: 168
Temperature: 1.050000
Total energy: -507.847918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.847918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.269436 (E_RNA)
where:
Base-Base interactions energy: -335.857
where: short stacking energy: -158.290
Base-Backbone interact. energy: -0.753
local terms energy: -178.142412
where:
bonds (distance) C4'-P energy: -30.240
bonds (distance) P-C4' energy: -36.911
flat angles C4'-P-C4' energy: -37.609
flat angles P-C4'-P energy: -29.334
tors. eta vs tors. theta energy: -44.049
Dist. restrs. and SS energy: 6.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -494.096293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.096293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.429881 (E_RNA)
where:
Base-Base interactions energy: -338.804
where: short stacking energy: -156.758
Base-Backbone interact. energy: -0.782
local terms energy: -160.843885
where:
bonds (distance) C4'-P energy: -31.579
bonds (distance) P-C4' energy: -31.678
flat angles C4'-P-C4' energy: -36.769
flat angles P-C4'-P energy: -15.275
tors. eta vs tors. theta energy: -45.543
Dist. restrs. and SS energy: 6.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -485.159699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.159699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.196106 (E_RNA)
where:
Base-Base interactions energy: -322.350
where: short stacking energy: -143.543
Base-Backbone interact. energy: -0.828
local terms energy: -167.018716
where:
bonds (distance) C4'-P energy: -33.704
bonds (distance) P-C4' energy: -33.026
flat angles C4'-P-C4' energy: -35.708
flat angles P-C4'-P energy: -21.770
tors. eta vs tors. theta energy: -42.811
Dist. restrs. and SS energy: 5.036 (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: 4
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -380.150913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.150913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.526617 (E_RNA)
where:
Base-Base interactions energy: -243.866
where: short stacking energy: -114.806
Base-Backbone interact. energy: -1.516
local terms energy: -140.145074
where:
bonds (distance) C4'-P energy: -29.596
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -38.338
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -26.482
Dist. restrs. and SS energy: 5.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -308.192672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.192672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.914888 (E_RNA)
where:
Base-Base interactions energy: -197.804
where: short stacking energy: -85.431
Base-Backbone interact. energy: -0.213
local terms energy: -117.897879
where:
bonds (distance) C4'-P energy: -18.517
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -37.053
flat angles P-C4'-P energy: -16.110
tors. eta vs tors. theta energy: -19.069
Dist. restrs. and SS energy: 7.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -267.858265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.858265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.097026 (E_RNA)
where:
Base-Base interactions energy: -160.711
where: short stacking energy: -71.436
Base-Backbone interact. energy: -1.326
local terms energy: -115.060815
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -25.252
flat angles C4'-P-C4' energy: -34.871
flat angles P-C4'-P energy: -16.998
tors. eta vs tors. theta energy: -13.539
Dist. restrs. and SS energy: 9.239 (S_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: 168
Temperature: 1.350000
Total energy: -187.245851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.245851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.092502 (E_RNA)
where:
Base-Base interactions energy: -87.387
where: short stacking energy: -49.601
Base-Backbone interact. energy: 0.038
local terms energy: -111.743162
where:
bonds (distance) C4'-P energy: -33.878
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -28.409
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -0.148
Dist. restrs. and SS energy: 11.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -573.295244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.295244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.960155 (E_RNA)
where:
Base-Base interactions energy: -385.548
where: short stacking energy: -170.847
Base-Backbone interact. energy: -0.194
local terms energy: -194.218587
where:
bonds (distance) C4'-P energy: -34.350
bonds (distance) P-C4' energy: -37.335
flat angles C4'-P-C4' energy: -37.437
flat angles P-C4'-P energy: -28.504
tors. eta vs tors. theta energy: -56.593
Dist. restrs. and SS energy: 6.665 (S_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: 169
Temperature: 0.950000
Total energy: -570.065792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.065792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.132085 (E_RNA)
where:
Base-Base interactions energy: -394.113
where: short stacking energy: -165.238
Base-Backbone interact. energy: -0.068
local terms energy: -182.951584
where:
bonds (distance) C4'-P energy: -34.105
bonds (distance) P-C4' energy: -34.651
flat angles C4'-P-C4' energy: -33.216
flat angles P-C4'-P energy: -26.149
tors. eta vs tors. theta energy: -54.830
Dist. restrs. and SS energy: 7.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -572.399052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.399052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.139184 (E_RNA)
where:
Base-Base interactions energy: -393.003
where: short stacking energy: -169.977
Base-Backbone interact. energy: -0.419
local terms energy: -184.717038
where:
bonds (distance) C4'-P energy: -33.959
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -40.510
flat angles P-C4'-P energy: -26.495
tors. eta vs tors. theta energy: -53.645
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -505.648168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.648168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.706434 (E_RNA)
where:
Base-Base interactions energy: -345.498
where: short stacking energy: -150.662
Base-Backbone interact. energy: -0.350
local terms energy: -164.858395
where:
bonds (distance) C4'-P energy: -32.856
bonds (distance) P-C4' energy: -32.896
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -43.089
Dist. restrs. and SS energy: 5.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -490.972927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.972927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.686112 (E_RNA)
where:
Base-Base interactions energy: -337.657
where: short stacking energy: -155.060
Base-Backbone interact. energy: -0.039
local terms energy: -158.990081
where:
bonds (distance) C4'-P energy: -27.677
bonds (distance) P-C4' energy: -25.770
flat angles C4'-P-C4' energy: -33.376
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -48.292
Dist. restrs. and SS energy: 5.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -456.694594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.694594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.758115 (E_RNA)
where:
Base-Base interactions energy: -311.739
where: short stacking energy: -122.325
Base-Backbone interact. energy: -1.191
local terms energy: -150.827889
where:
bonds (distance) C4'-P energy: -22.919
bonds (distance) P-C4' energy: -33.308
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -25.613
tors. eta vs tors. theta energy: -35.950
Dist. restrs. and SS energy: 7.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -362.938931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.938931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.192757 (E_RNA)
where:
Base-Base interactions energy: -224.343
where: short stacking energy: -109.220
Base-Backbone interact. energy: -0.143
local terms energy: -146.436321
where:
bonds (distance) C4'-P energy: -32.192
bonds (distance) P-C4' energy: -30.823
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -16.645
tors. eta vs tors. theta energy: -36.997
Dist. restrs. and SS energy: 7.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -311.986222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.986222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.852301 (E_RNA)
where:
Base-Base interactions energy: -191.663
where: short stacking energy: -79.823
Base-Backbone interact. energy: 1.001
local terms energy: -130.191028
where:
bonds (distance) C4'-P energy: -37.190
bonds (distance) P-C4' energy: -30.476
flat angles C4'-P-C4' energy: -19.442
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -18.217
Dist. restrs. and SS energy: 8.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -206.099156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.099156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.648156 (E_RNA)
where:
Base-Base interactions energy: -114.593
where: short stacking energy: -65.858
Base-Backbone interact. energy: -1.297
local terms energy: -102.442980
where:
bonds (distance) C4'-P energy: -30.590
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -24.237
flat angles P-C4'-P energy: -16.503
tors. eta vs tors. theta energy: -1.453
Dist. restrs. and SS energy: 11.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -187.824518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.824518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.362978 (E_RNA)
where:
Base-Base interactions energy: -105.935
where: short stacking energy: -61.319
Base-Backbone interact. energy: -1.153
local terms energy: -92.275351
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -20.010
flat angles P-C4'-P energy: -12.504
tors. eta vs tors. theta energy: -3.478
Dist. restrs. and SS energy: 11.538 (S_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: 170
Temperature: 0.900000
Total energy: -571.324477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.324477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.750643 (E_RNA)
where:
Base-Base interactions energy: -401.615
where: short stacking energy: -174.633
Base-Backbone interact. energy: -0.462
local terms energy: -175.672847
where:
bonds (distance) C4'-P energy: -32.595
bonds (distance) P-C4' energy: -33.697
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -53.138
Dist. restrs. and SS energy: 6.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -568.263781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.263781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.907276 (E_RNA)
where:
Base-Base interactions energy: -393.935
where: short stacking energy: -169.717
Base-Backbone interact. energy: -0.735
local terms energy: -180.236503
where:
bonds (distance) C4'-P energy: -29.517
bonds (distance) P-C4' energy: -35.167
flat angles C4'-P-C4' energy: -35.691
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -57.626
Dist. restrs. and SS energy: 6.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -552.716390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.716390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.963026 (E_RNA)
where:
Base-Base interactions energy: -376.991
where: short stacking energy: -156.076
Base-Backbone interact. energy: 0.094
local terms energy: -181.066156
where:
bonds (distance) C4'-P energy: -35.347
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -39.198
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -51.796
Dist. restrs. and SS energy: 5.247 (S_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: 170
Temperature: 1.050000
Total energy: -498.970388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.970388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.698677 (E_RNA)
where:
Base-Base interactions energy: -333.104
where: short stacking energy: -145.509
Base-Backbone interact. energy: -0.044
local terms energy: -171.550802
where:
bonds (distance) C4'-P energy: -29.117
bonds (distance) P-C4' energy: -31.385
flat angles C4'-P-C4' energy: -31.582
flat angles P-C4'-P energy: -29.592
tors. eta vs tors. theta energy: -49.875
Dist. restrs. and SS energy: 5.728 (S_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: 170
Temperature: 1.100000
Total energy: -499.512745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.512745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.293127 (E_RNA)
where:
Base-Base interactions energy: -333.148
where: short stacking energy: -144.863
Base-Backbone interact. energy: -0.103
local terms energy: -173.042267
where:
bonds (distance) C4'-P energy: -29.730
bonds (distance) P-C4' energy: -35.552
flat angles C4'-P-C4' energy: -39.244
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -44.717
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -430.248187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.248187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.577471 (E_RNA)
where:
Base-Base interactions energy: -295.659
where: short stacking energy: -136.713
Base-Backbone interact. energy: -0.224
local terms energy: -139.694843
where:
bonds (distance) C4'-P energy: -23.958
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -17.892
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -42.113
Dist. restrs. and SS energy: 5.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -425.039041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.039041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.822330 (E_RNA)
where:
Base-Base interactions energy: -283.739
where: short stacking energy: -121.428
Base-Backbone interact. energy: -0.069
local terms energy: -146.014195
where:
bonds (distance) C4'-P energy: -18.811
bonds (distance) P-C4' energy: -33.165
flat angles C4'-P-C4' energy: -33.693
flat angles P-C4'-P energy: -20.097
tors. eta vs tors. theta energy: -40.249
Dist. restrs. and SS energy: 4.783 (S_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: 170
Temperature: 1.250000
Total energy: -315.162414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.162414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.454804 (E_RNA)
where:
Base-Base interactions energy: -195.248
where: short stacking energy: -96.109
Base-Backbone interact. energy: -0.158
local terms energy: -131.766825
where:
bonds (distance) C4'-P energy: -30.905
bonds (distance) P-C4' energy: -30.190
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -18.591
tors. eta vs tors. theta energy: -24.778
Dist. restrs. and SS energy: 10.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -215.815937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.815937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.429980 (E_RNA)
where:
Base-Base interactions energy: -124.019
where: short stacking energy: -61.323
Base-Backbone interact. energy: 0.980
local terms energy: -102.390345
where:
bonds (distance) C4'-P energy: -20.270
bonds (distance) P-C4' energy: -35.909
flat angles C4'-P-C4' energy: -22.960
flat angles P-C4'-P energy: -13.970
tors. eta vs tors. theta energy: -9.282
Dist. restrs. and SS energy: 9.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -154.944533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.944533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.705107 (E_RNA)
where:
Base-Base interactions energy: -72.722
where: short stacking energy: -45.980
Base-Backbone interact. energy: -1.588
local terms energy: -89.394704
where:
bonds (distance) C4'-P energy: -19.284
bonds (distance) P-C4' energy: -28.091
flat angles C4'-P-C4' energy: -29.383
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: 0.206
Dist. restrs. and SS energy: 8.761 (S_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: 171
Temperature: 0.900000
Total energy: -581.667846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.667846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.048833 (E_RNA)
where:
Base-Base interactions energy: -397.916
where: short stacking energy: -169.709
Base-Backbone interact. energy: -0.998
local terms energy: -188.134884
where:
bonds (distance) C4'-P energy: -28.336
bonds (distance) P-C4' energy: -36.623
flat angles C4'-P-C4' energy: -37.385
flat angles P-C4'-P energy: -28.240
tors. eta vs tors. theta energy: -57.550
Dist. restrs. and SS energy: 5.381 (S_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: 171
Temperature: 0.950000
Total energy: -568.973314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.973314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.081592 (E_RNA)
where:
Base-Base interactions energy: -392.706
where: short stacking energy: -178.074
Base-Backbone interact. energy: 2.600
local terms energy: -185.976476
where:
bonds (distance) C4'-P energy: -32.412
bonds (distance) P-C4' energy: -31.718
flat angles C4'-P-C4' energy: -39.211
flat angles P-C4'-P energy: -23.131
tors. eta vs tors. theta energy: -59.505
Dist. restrs. and SS energy: 7.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -558.993340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.993340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.322846 (E_RNA)
where:
Base-Base interactions energy: -378.983
where: short stacking energy: -164.189
Base-Backbone interact. energy: -0.124
local terms energy: -185.215584
where:
bonds (distance) C4'-P energy: -30.672
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -38.500
flat angles P-C4'-P energy: -26.349
tors. eta vs tors. theta energy: -55.169
Dist. restrs. and SS energy: 5.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -512.683110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.683110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.923886 (E_RNA)
where:
Base-Base interactions energy: -353.387
where: short stacking energy: -161.633
Base-Backbone interact. energy: -0.002
local terms energy: -164.534167
where:
bonds (distance) C4'-P energy: -32.126
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -30.185
flat angles P-C4'-P energy: -26.846
tors. eta vs tors. theta energy: -47.198
Dist. restrs. and SS energy: 5.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -484.847328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.847328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.823418 (E_RNA)
where:
Base-Base interactions energy: -328.110
where: short stacking energy: -131.996
Base-Backbone interact. energy: -0.334
local terms energy: -163.379555
where:
bonds (distance) C4'-P energy: -37.201
bonds (distance) P-C4' energy: -31.232
flat angles C4'-P-C4' energy: -36.276
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -35.468
Dist. restrs. and SS energy: 6.976 (S_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: 171
Temperature: 1.150000
Total energy: -420.113021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.113021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.902388 (E_RNA)
where:
Base-Base interactions energy: -269.482
where: short stacking energy: -130.402
Base-Backbone interact. energy: -1.354
local terms energy: -156.066912
where:
bonds (distance) C4'-P energy: -31.737
bonds (distance) P-C4' energy: -34.912
flat angles C4'-P-C4' energy: -34.792
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -30.118
Dist. restrs. and SS energy: 6.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -387.386730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.386730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.189517 (E_RNA)
where:
Base-Base interactions energy: -262.182
where: short stacking energy: -112.772
Base-Backbone interact. energy: -0.622
local terms energy: -130.385796
where:
bonds (distance) C4'-P energy: -30.334
bonds (distance) P-C4' energy: -25.583
flat angles C4'-P-C4' energy: -26.420
flat angles P-C4'-P energy: -21.348
tors. eta vs tors. theta energy: -26.701
Dist. restrs. and SS energy: 5.803 (S_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: 171
Temperature: 1.250000
Total energy: -352.092649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.092649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.477046 (E_RNA)
where:
Base-Base interactions energy: -233.476
where: short stacking energy: -97.979
Base-Backbone interact. energy: -0.345
local terms energy: -123.656113
where:
bonds (distance) C4'-P energy: -20.191
bonds (distance) P-C4' energy: -25.976
flat angles C4'-P-C4' energy: -30.066
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -27.602
Dist. restrs. and SS energy: 5.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -229.247018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.247018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.224409 (E_RNA)
where:
Base-Base interactions energy: -126.526
where: short stacking energy: -53.809
Base-Backbone interact. energy: -1.113
local terms energy: -106.585086
where:
bonds (distance) C4'-P energy: -28.577
bonds (distance) P-C4' energy: -32.226
flat angles C4'-P-C4' energy: -27.035
flat angles P-C4'-P energy: -18.189
tors. eta vs tors. theta energy: -0.557
Dist. restrs. and SS energy: 4.977 (S_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: 171
Temperature: 1.350000
Total energy: -219.334691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.334691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.858753 (E_RNA)
where:
Base-Base interactions energy: -137.103
where: short stacking energy: -55.550
Base-Backbone interact. energy: 0.218
local terms energy: -88.973911
where:
bonds (distance) C4'-P energy: -24.514
bonds (distance) P-C4' energy: -25.552
flat angles C4'-P-C4' energy: -22.682
flat angles P-C4'-P energy: -13.705
tors. eta vs tors. theta energy: -2.521
Dist. restrs. and SS energy: 6.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -573.624256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.624256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.886098 (E_RNA)
where:
Base-Base interactions energy: -397.483
where: short stacking energy: -170.188
Base-Backbone interact. energy: 0.132
local terms energy: -182.535186
where:
bonds (distance) C4'-P energy: -34.106
bonds (distance) P-C4' energy: -33.198
flat angles C4'-P-C4' energy: -33.111
flat angles P-C4'-P energy: -27.467
tors. eta vs tors. theta energy: -54.654
Dist. restrs. and SS energy: 6.262 (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: 10
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -576.155001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.155001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.120725 (E_RNA)
where:
Base-Base interactions energy: -396.147
where: short stacking energy: -166.587
Base-Backbone interact. energy: -0.046
local terms energy: -185.927032
where:
bonds (distance) C4'-P energy: -35.448
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -35.538
flat angles P-C4'-P energy: -29.248
tors. eta vs tors. theta energy: -53.857
Dist. restrs. and SS energy: 5.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -566.582013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.582013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.125670 (E_RNA)
where:
Base-Base interactions energy: -396.520
where: short stacking energy: -175.384
Base-Backbone interact. energy: 0.352
local terms energy: -175.958267
where:
bonds (distance) C4'-P energy: -29.094
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -39.375
flat angles P-C4'-P energy: -25.311
tors. eta vs tors. theta energy: -55.400
Dist. restrs. and SS energy: 5.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -505.374800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.374800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.241937 (E_RNA)
where:
Base-Base interactions energy: -337.611
where: short stacking energy: -153.818
Base-Backbone interact. energy: -0.367
local terms energy: -173.263865
where:
bonds (distance) C4'-P energy: -30.855
bonds (distance) P-C4' energy: -36.849
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -18.437
tors. eta vs tors. theta energy: -53.058
Dist. restrs. and SS energy: 5.867 (S_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: 172
Temperature: 1.100000
Total energy: -506.472472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.472472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.123198 (E_RNA)
where:
Base-Base interactions energy: -352.092
where: short stacking energy: -161.488
Base-Backbone interact. energy: -0.281
local terms energy: -159.749950
where:
bonds (distance) C4'-P energy: -35.357
bonds (distance) P-C4' energy: -19.483
flat angles C4'-P-C4' energy: -35.039
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -48.502
Dist. restrs. and SS energy: 5.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -416.284326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.284326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.803696 (E_RNA)
where:
Base-Base interactions energy: -267.335
where: short stacking energy: -123.949
Base-Backbone interact. energy: 0.627
local terms energy: -155.095888
where:
bonds (distance) C4'-P energy: -26.754
bonds (distance) P-C4' energy: -24.861
flat angles C4'-P-C4' energy: -38.314
flat angles P-C4'-P energy: -28.484
tors. eta vs tors. theta energy: -36.684
Dist. restrs. and SS energy: 5.519 (S_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: 172
Temperature: 1.200000
Total energy: -364.921401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.921401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.981104 (E_RNA)
where:
Base-Base interactions energy: -229.180
where: short stacking energy: -100.957
Base-Backbone interact. energy: -0.185
local terms energy: -141.616441
where:
bonds (distance) C4'-P energy: -33.331
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -30.317
flat angles P-C4'-P energy: -24.088
tors. eta vs tors. theta energy: -28.403
Dist. restrs. and SS energy: 6.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -398.734756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.734756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.939067 (E_RNA)
where:
Base-Base interactions energy: -266.921
where: short stacking energy: -115.660
Base-Backbone interact. energy: -0.557
local terms energy: -136.461002
where:
bonds (distance) C4'-P energy: -28.325
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -24.727
tors. eta vs tors. theta energy: -27.063
Dist. restrs. and SS energy: 5.204 (S_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: 172
Temperature: 1.300000
Total energy: -239.702597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.702597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.603782 (E_RNA)
where:
Base-Base interactions energy: -134.727
where: short stacking energy: -64.298
Base-Backbone interact. energy: -1.009
local terms energy: -111.867629
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -34.596
flat angles C4'-P-C4' energy: -27.909
flat angles P-C4'-P energy: -20.579
tors. eta vs tors. theta energy: -4.659
Dist. restrs. and SS energy: 7.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -181.755291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.755291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.979128 (E_RNA)
where:
Base-Base interactions energy: -96.414
where: short stacking energy: -60.951
Base-Backbone interact. energy: -0.891
local terms energy: -91.673833
where:
bonds (distance) C4'-P energy: -26.182
bonds (distance) P-C4' energy: -28.620
flat angles C4'-P-C4' energy: -24.355
flat angles P-C4'-P energy: -15.613
tors. eta vs tors. theta energy: 3.096
Dist. restrs. and SS energy: 7.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -568.900029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.900029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.371468 (E_RNA)
where:
Base-Base interactions energy: -395.691
where: short stacking energy: -180.467
Base-Backbone interact. energy: -0.121
local terms energy: -179.559199
where:
bonds (distance) C4'-P energy: -28.458
bonds (distance) P-C4' energy: -32.192
flat angles C4'-P-C4' energy: -37.426
flat angles P-C4'-P energy: -26.545
tors. eta vs tors. theta energy: -54.940
Dist. restrs. and SS energy: 6.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -559.522247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.522247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.037267 (E_RNA)
where:
Base-Base interactions energy: -376.768
where: short stacking energy: -167.267
Base-Backbone interact. energy: -0.309
local terms energy: -188.787727
where:
bonds (distance) C4'-P energy: -37.840
bonds (distance) P-C4' energy: -32.946
flat angles C4'-P-C4' energy: -39.388
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -53.411
Dist. restrs. and SS energy: 4.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -553.859275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.859275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.361889 (E_RNA)
where:
Base-Base interactions energy: -381.963
where: short stacking energy: -167.950
Base-Backbone interact. energy: -0.346
local terms energy: -178.052524
where:
bonds (distance) C4'-P energy: -35.352
bonds (distance) P-C4' energy: -33.557
flat angles C4'-P-C4' energy: -34.088
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -52.392
Dist. restrs. and SS energy: 6.503 (S_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: 173
Temperature: 1.050000
Total energy: -513.818616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.818616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.681597 (E_RNA)
where:
Base-Base interactions energy: -356.829
where: short stacking energy: -152.547
Base-Backbone interact. energy: -0.370
local terms energy: -164.246027
where:
bonds (distance) C4'-P energy: -33.778
bonds (distance) P-C4' energy: -26.599
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -48.593
Dist. restrs. and SS energy: 5.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -494.649430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.649430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.464008 (E_RNA)
where:
Base-Base interactions energy: -329.866
where: short stacking energy: -133.573
Base-Backbone interact. energy: -0.527
local terms energy: -170.071654
where:
bonds (distance) C4'-P energy: -34.481
bonds (distance) P-C4' energy: -35.986
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -44.011
Dist. restrs. and SS energy: 5.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -422.116473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.116473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.411289 (E_RNA)
where:
Base-Base interactions energy: -284.054
where: short stacking energy: -131.653
Base-Backbone interact. energy: 2.843
local terms energy: -146.199600
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -35.095
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -30.721
Dist. restrs. and SS energy: 5.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -372.714633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.714633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.012328 (E_RNA)
where:
Base-Base interactions energy: -237.680
where: short stacking energy: -109.590
Base-Backbone interact. energy: -0.331
local terms energy: -145.000926
where:
bonds (distance) C4'-P energy: -31.982
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -29.846
flat angles P-C4'-P energy: -25.432
tors. eta vs tors. theta energy: -28.808
Dist. restrs. and SS energy: 10.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -392.646440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.646440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.010106 (E_RNA)
where:
Base-Base interactions energy: -250.403
where: short stacking energy: -105.965
Base-Backbone interact. energy: -1.453
local terms energy: -146.153781
where:
bonds (distance) C4'-P energy: -30.608
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -26.906
tors. eta vs tors. theta energy: -27.890
Dist. restrs. and SS energy: 5.364 (S_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: 173
Temperature: 1.300000
Total energy: -263.759257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.759257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.321064 (E_RNA)
where:
Base-Base interactions energy: -150.977
where: short stacking energy: -81.035
Base-Backbone interact. energy: 0.892
local terms energy: -123.236195
where:
bonds (distance) C4'-P energy: -30.932
bonds (distance) P-C4' energy: -28.977
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -15.121
Dist. restrs. and SS energy: 9.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -137.071263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.071263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.614527 (E_RNA)
where:
Base-Base interactions energy: -68.138
where: short stacking energy: -44.558
Base-Backbone interact. energy: -0.647
local terms energy: -76.829912
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -16.448
flat angles P-C4'-P energy: -14.170
tors. eta vs tors. theta energy: 3.647
Dist. restrs. and SS energy: 8.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -567.997214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.997214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.216962 (E_RNA)
where:
Base-Base interactions energy: -388.251
where: short stacking energy: -174.588
Base-Backbone interact. energy: -0.525
local terms energy: -187.392131
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -37.029
flat angles C4'-P-C4' energy: -41.160
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -54.714
Dist. restrs. and SS energy: 6.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -564.297004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.297004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.405099 (E_RNA)
where:
Base-Base interactions energy: -397.901
where: short stacking energy: -178.533
Base-Backbone interact. energy: -0.178
local terms energy: -172.325712
where:
bonds (distance) C4'-P energy: -27.188
bonds (distance) P-C4' energy: -27.827
flat angles C4'-P-C4' energy: -36.002
flat angles P-C4'-P energy: -25.414
tors. eta vs tors. theta energy: -55.895
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -543.744347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.744347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.678114 (E_RNA)
where:
Base-Base interactions energy: -378.527
where: short stacking energy: -166.091
Base-Backbone interact. energy: -0.013
local terms energy: -170.137848
where:
bonds (distance) C4'-P energy: -27.061
bonds (distance) P-C4' energy: -32.239
flat angles C4'-P-C4' energy: -34.420
flat angles P-C4'-P energy: -21.714
tors. eta vs tors. theta energy: -54.704
Dist. restrs. and SS energy: 4.934 (S_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: 174
Temperature: 1.050000
Total energy: -511.280893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.280893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.652037 (E_RNA)
where:
Base-Base interactions energy: -341.898
where: short stacking energy: -154.377
Base-Backbone interact. energy: 0.678
local terms energy: -176.432640
where:
bonds (distance) C4'-P energy: -33.457
bonds (distance) P-C4' energy: -30.724
flat angles C4'-P-C4' energy: -35.950
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -49.900
Dist. restrs. and SS energy: 6.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -434.192419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.192419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.456610 (E_RNA)
where:
Base-Base interactions energy: -277.962
where: short stacking energy: -127.471
Base-Backbone interact. energy: -1.002
local terms energy: -162.492849
where:
bonds (distance) C4'-P energy: -36.957
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -36.089
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -37.436
Dist. restrs. and SS energy: 7.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -471.393502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.393502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.893506 (E_RNA)
where:
Base-Base interactions energy: -322.984
where: short stacking energy: -133.848
Base-Backbone interact. energy: -0.245
local terms energy: -154.664511
where:
bonds (distance) C4'-P energy: -30.602
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -27.862
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -45.529
Dist. restrs. and SS energy: 6.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -384.769797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.769797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.733490 (E_RNA)
where:
Base-Base interactions energy: -239.863
where: short stacking energy: -112.577
Base-Backbone interact. energy: -1.014
local terms energy: -149.856892
where:
bonds (distance) C4'-P energy: -32.894
bonds (distance) P-C4' energy: -34.780
flat angles C4'-P-C4' energy: -27.308
flat angles P-C4'-P energy: -23.707
tors. eta vs tors. theta energy: -31.167
Dist. restrs. and SS energy: 5.964 (S_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: 174
Temperature: 1.250000
Total energy: -356.358489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.358489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.571442 (E_RNA)
where:
Base-Base interactions energy: -234.086
where: short stacking energy: -103.737
Base-Backbone interact. energy: 3.471
local terms energy: -131.956190
where:
bonds (distance) C4'-P energy: -24.911
bonds (distance) P-C4' energy: -36.260
flat angles C4'-P-C4' energy: -25.705
flat angles P-C4'-P energy: -15.106
tors. eta vs tors. theta energy: -29.974
Dist. restrs. and SS energy: 6.213 (S_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: 174
Temperature: 1.300000
Total energy: -235.400029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.400029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.470518 (E_RNA)
where:
Base-Base interactions energy: -146.180
where: short stacking energy: -68.381
Base-Backbone interact. energy: 2.480
local terms energy: -97.770585
where:
bonds (distance) C4'-P energy: -27.619
bonds (distance) P-C4' energy: -27.561
flat angles C4'-P-C4' energy: -24.938
flat angles P-C4'-P energy: -14.037
tors. eta vs tors. theta energy: -3.616
Dist. restrs. and SS energy: 6.070 (S_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: 174
Temperature: 1.350000
Total energy: -169.003429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.003429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.810332 (E_RNA)
where:
Base-Base interactions energy: -82.544
where: short stacking energy: -49.395
Base-Backbone interact. energy: 1.090
local terms energy: -102.356708
where:
bonds (distance) C4'-P energy: -27.510
bonds (distance) P-C4' energy: -36.208
flat angles C4'-P-C4' energy: -21.887
flat angles P-C4'-P energy: -11.530
tors. eta vs tors. theta energy: -5.222
Dist. restrs. and SS energy: 14.807 (S_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: 175
Temperature: 0.900000
Total energy: -577.103306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.103306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.965204 (E_RNA)
where:
Base-Base interactions energy: -399.280
where: short stacking energy: -174.040
Base-Backbone interact. energy: -0.070
local terms energy: -184.614630
where:
bonds (distance) C4'-P energy: -31.096
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -35.395
flat angles P-C4'-P energy: -27.572
tors. eta vs tors. theta energy: -58.673
Dist. restrs. and SS energy: 6.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -550.210318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.210318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.635251 (E_RNA)
where:
Base-Base interactions energy: -373.248
where: short stacking energy: -166.836
Base-Backbone interact. energy: -0.510
local terms energy: -182.877137
where:
bonds (distance) C4'-P energy: -31.281
bonds (distance) P-C4' energy: -39.865
flat angles C4'-P-C4' energy: -32.197
flat angles P-C4'-P energy: -24.805
tors. eta vs tors. theta energy: -54.729
Dist. restrs. and SS energy: 6.425 (S_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: 175
Temperature: 1.000000
Total energy: -552.970416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.970416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.457384 (E_RNA)
where:
Base-Base interactions energy: -389.435
where: short stacking energy: -164.615
Base-Backbone interact. energy: -1.460
local terms energy: -167.562543
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -24.295
flat angles C4'-P-C4' energy: -34.677
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -55.512
Dist. restrs. and SS energy: 5.487 (S_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: 175
Temperature: 1.050000
Total energy: -509.522609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.522609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.696646 (E_RNA)
where:
Base-Base interactions energy: -344.491
where: short stacking energy: -156.731
Base-Backbone interact. energy: 0.176
local terms energy: -170.381123
where:
bonds (distance) C4'-P energy: -27.405
bonds (distance) P-C4' energy: -36.342
flat angles C4'-P-C4' energy: -37.307
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -45.813
Dist. restrs. and SS energy: 5.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -451.690937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.690937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.339679 (E_RNA)
where:
Base-Base interactions energy: -293.531
where: short stacking energy: -132.906
Base-Backbone interact. energy: 0.842
local terms energy: -166.651361
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -40.441
flat angles C4'-P-C4' energy: -38.943
flat angles P-C4'-P energy: -25.772
tors. eta vs tors. theta energy: -36.883
Dist. restrs. and SS energy: 7.649 (S_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: 175
Temperature: 1.150000
Total energy: -491.758546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.758546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.574701 (E_RNA)
where:
Base-Base interactions energy: -339.784
where: short stacking energy: -150.204
Base-Backbone interact. energy: -0.063
local terms energy: -157.727901
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -29.187
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -20.239
tors. eta vs tors. theta energy: -48.596
Dist. restrs. and SS energy: 5.816 (S_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: 175
Temperature: 1.200000
Total energy: -385.895904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.895904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.209987 (E_RNA)
where:
Base-Base interactions energy: -252.516
where: short stacking energy: -110.873
Base-Backbone interact. energy: -0.066
local terms energy: -138.627991
where:
bonds (distance) C4'-P energy: -37.549
bonds (distance) P-C4' energy: -29.196
flat angles C4'-P-C4' energy: -27.247
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -24.507
Dist. restrs. and SS energy: 5.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -316.520248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.520248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.170705 (E_RNA)
where:
Base-Base interactions energy: -215.844
where: short stacking energy: -86.854
Base-Backbone interact. energy: -0.566
local terms energy: -109.761093
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -20.659
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -17.019
Dist. restrs. and SS energy: 9.650 (S_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: 175
Temperature: 1.300000
Total energy: -279.429522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.429522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.029202 (E_RNA)
where:
Base-Base interactions energy: -171.825
where: short stacking energy: -91.704
Base-Backbone interact. energy: 2.706
local terms energy: -115.910499
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -35.526
flat angles C4'-P-C4' energy: -21.754
flat angles P-C4'-P energy: -15.724
tors. eta vs tors. theta energy: -14.610
Dist. restrs. and SS energy: 5.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -178.437062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.437062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.276668 (E_RNA)
where:
Base-Base interactions energy: -88.912
where: short stacking energy: -58.716
Base-Backbone interact. energy: -0.950
local terms energy: -100.414620
where:
bonds (distance) C4'-P energy: -28.574
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -22.121
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -2.606
Dist. restrs. and SS energy: 11.840 (S_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: 176
Temperature: 0.900000
Total energy: -574.145778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.145778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.840936 (E_RNA)
where:
Base-Base interactions energy: -401.256
where: short stacking energy: -165.164
Base-Backbone interact. energy: -0.545
local terms energy: -178.039892
where:
bonds (distance) C4'-P energy: -33.703
bonds (distance) P-C4' energy: -34.010
flat angles C4'-P-C4' energy: -33.371
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -53.992
Dist. restrs. and SS energy: 5.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -565.255646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.255646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.385699 (E_RNA)
where:
Base-Base interactions energy: -396.594
where: short stacking energy: -179.950
Base-Backbone interact. energy: -0.145
local terms energy: -173.645881
where:
bonds (distance) C4'-P energy: -26.639
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -35.004
flat angles P-C4'-P energy: -25.284
tors. eta vs tors. theta energy: -57.339
Dist. restrs. and SS energy: 5.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -556.303542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.303542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.492402 (E_RNA)
where:
Base-Base interactions energy: -386.682
where: short stacking energy: -170.042
Base-Backbone interact. energy: 0.758
local terms energy: -176.568271
where:
bonds (distance) C4'-P energy: -31.155
bonds (distance) P-C4' energy: -31.617
flat angles C4'-P-C4' energy: -35.865
flat angles P-C4'-P energy: -28.098
tors. eta vs tors. theta energy: -49.834
Dist. restrs. and SS energy: 6.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -509.308587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.308587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.638504 (E_RNA)
where:
Base-Base interactions energy: -356.472
where: short stacking energy: -149.867
Base-Backbone interact. energy: 2.260
local terms energy: -161.426289
where:
bonds (distance) C4'-P energy: -25.722
bonds (distance) P-C4' energy: -31.197
flat angles C4'-P-C4' energy: -34.400
flat angles P-C4'-P energy: -25.120
tors. eta vs tors. theta energy: -44.988
Dist. restrs. and SS energy: 6.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -517.630781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.630781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.370976 (E_RNA)
where:
Base-Base interactions energy: -356.251
where: short stacking energy: -140.396
Base-Backbone interact. energy: 1.564
local terms energy: -168.684244
where:
bonds (distance) C4'-P energy: -30.065
bonds (distance) P-C4' energy: -33.940
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -22.243
tors. eta vs tors. theta energy: -49.740
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -454.980465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.980465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.129549 (E_RNA)
where:
Base-Base interactions energy: -300.249
where: short stacking energy: -140.824
Base-Backbone interact. energy: -0.578
local terms energy: -160.303297
where:
bonds (distance) C4'-P energy: -28.377
bonds (distance) P-C4' energy: -32.749
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -24.062
tors. eta vs tors. theta energy: -47.033
Dist. restrs. and SS energy: 6.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -404.868772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.868772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.696801 (E_RNA)
where:
Base-Base interactions energy: -277.003
where: short stacking energy: -134.943
Base-Backbone interact. energy: -0.184
local terms energy: -133.510075
where:
bonds (distance) C4'-P energy: -25.930
bonds (distance) P-C4' energy: -33.106
flat angles C4'-P-C4' energy: -26.111
flat angles P-C4'-P energy: -10.232
tors. eta vs tors. theta energy: -38.131
Dist. restrs. and SS energy: 5.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -308.931843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.931843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.578924 (E_RNA)
where:
Base-Base interactions energy: -189.319
where: short stacking energy: -86.328
Base-Backbone interact. energy: -0.484
local terms energy: -125.776093
where:
bonds (distance) C4'-P energy: -24.228
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -25.708
Dist. restrs. and SS energy: 6.647 (S_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: 176
Temperature: 1.300000
Total energy: -272.500452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.500452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.347726 (E_RNA)
where:
Base-Base interactions energy: -167.746
where: short stacking energy: -72.481
Base-Backbone interact. energy: -0.320
local terms energy: -111.281122
where:
bonds (distance) C4'-P energy: -13.648
bonds (distance) P-C4' energy: -33.264
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -14.110
tors. eta vs tors. theta energy: -17.188
Dist. restrs. and SS energy: 6.847 (S_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: 176
Temperature: 1.350000
Total energy: -162.740883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.740883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.770987 (E_RNA)
where:
Base-Base interactions energy: -69.052
where: short stacking energy: -38.531
Base-Backbone interact. energy: -1.028
local terms energy: -103.691694
where:
bonds (distance) C4'-P energy: -29.116
bonds (distance) P-C4' energy: -34.123
flat angles C4'-P-C4' energy: -26.237
flat angles P-C4'-P energy: -16.220
tors. eta vs tors. theta energy: 2.004
Dist. restrs. and SS energy: 11.030 (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: 10
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -575.256127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.256127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.529337 (E_RNA)
where:
Base-Base interactions energy: -390.176
where: short stacking energy: -170.709
Base-Backbone interact. energy: -0.527
local terms energy: -190.825582
where:
bonds (distance) C4'-P energy: -35.816
bonds (distance) P-C4' energy: -35.690
flat angles C4'-P-C4' energy: -39.552
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -56.027
Dist. restrs. and SS energy: 6.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -568.910055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.910055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.776291 (E_RNA)
where:
Base-Base interactions energy: -388.906
where: short stacking energy: -187.288
Base-Backbone interact. energy: 0.056
local terms energy: -185.926613
where:
bonds (distance) C4'-P energy: -29.415
bonds (distance) P-C4' energy: -37.510
flat angles C4'-P-C4' energy: -36.012
flat angles P-C4'-P energy: -25.674
tors. eta vs tors. theta energy: -57.315
Dist. restrs. and SS energy: 5.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -550.581424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.581424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.459361 (E_RNA)
where:
Base-Base interactions energy: -382.709
where: short stacking energy: -162.905
Base-Backbone interact. energy: -0.284
local terms energy: -173.465982
where:
bonds (distance) C4'-P energy: -27.546
bonds (distance) P-C4' energy: -32.882
flat angles C4'-P-C4' energy: -36.047
flat angles P-C4'-P energy: -29.768
tors. eta vs tors. theta energy: -47.223
Dist. restrs. and SS energy: 5.878 (S_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: 177
Temperature: 1.050000
Total energy: -524.513180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.513180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.874074 (E_RNA)
where:
Base-Base interactions energy: -362.310
where: short stacking energy: -145.603
Base-Backbone interact. energy: -0.044
local terms energy: -168.520087
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -36.069
flat angles C4'-P-C4' energy: -34.156
flat angles P-C4'-P energy: -17.607
tors. eta vs tors. theta energy: -49.461
Dist. restrs. and SS energy: 6.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -478.254109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.254109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.309424 (E_RNA)
where:
Base-Base interactions energy: -335.603
where: short stacking energy: -141.296
Base-Backbone interact. energy: -0.213
local terms energy: -147.493504
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -28.801
flat angles C4'-P-C4' energy: -30.926
flat angles P-C4'-P energy: -18.217
tors. eta vs tors. theta energy: -44.800
Dist. restrs. and SS energy: 5.055 (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: 4
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -440.720552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.720552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.188759 (E_RNA)
where:
Base-Base interactions energy: -290.486
where: short stacking energy: -139.372
Base-Backbone interact. energy: -0.432
local terms energy: -156.270935
where:
bonds (distance) C4'-P energy: -26.220
bonds (distance) P-C4' energy: -26.732
flat angles C4'-P-C4' energy: -38.313
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -39.199
Dist. restrs. and SS energy: 6.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -424.225380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.225380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.310551 (E_RNA)
where:
Base-Base interactions energy: -279.045
where: short stacking energy: -117.623
Base-Backbone interact. energy: -0.172
local terms energy: -152.093437
where:
bonds (distance) C4'-P energy: -32.378
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -37.368
Dist. restrs. and SS energy: 7.085 (S_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: 177
Temperature: 1.250000
Total energy: -351.738821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.738821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.639936 (E_RNA)
where:
Base-Base interactions energy: -232.861
where: short stacking energy: -103.995
Base-Backbone interact. energy: -0.318
local terms energy: -124.461467
where:
bonds (distance) C4'-P energy: -30.540
bonds (distance) P-C4' energy: -20.176
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -15.122
tors. eta vs tors. theta energy: -27.455
Dist. restrs. and SS energy: 5.901 (S_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: 177
Temperature: 1.300000
Total energy: -251.718536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.718536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.752450 (E_RNA)
where:
Base-Base interactions energy: -153.023
where: short stacking energy: -81.986
Base-Backbone interact. energy: -0.530
local terms energy: -104.199343
where:
bonds (distance) C4'-P energy: -26.059
bonds (distance) P-C4' energy: -28.345
flat angles C4'-P-C4' energy: -20.234
flat angles P-C4'-P energy: -18.775
tors. eta vs tors. theta energy: -10.786
Dist. restrs. and SS energy: 6.034 (S_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: 177
Temperature: 1.350000
Total energy: -163.202164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.202164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.725917 (E_RNA)
where:
Base-Base interactions energy: -80.081
where: short stacking energy: -37.813
Base-Backbone interact. energy: -0.424
local terms energy: -94.220801
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -32.857
flat angles C4'-P-C4' energy: -19.928
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: 6.903
Dist. restrs. and SS energy: 11.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -590.026439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.026439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.863467 (E_RNA)
where:
Base-Base interactions energy: -402.046
where: short stacking energy: -186.105
Base-Backbone interact. energy: -0.051
local terms energy: -193.766359
where:
bonds (distance) C4'-P energy: -33.531
bonds (distance) P-C4' energy: -34.675
flat angles C4'-P-C4' energy: -34.984
flat angles P-C4'-P energy: -31.932
tors. eta vs tors. theta energy: -58.645
Dist. restrs. and SS energy: 5.837 (S_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: 178
Temperature: 0.950000
Total energy: -587.488620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.488620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.442167 (E_RNA)
where:
Base-Base interactions energy: -395.231
where: short stacking energy: -177.303
Base-Backbone interact. energy: -0.008
local terms energy: -197.203147
where:
bonds (distance) C4'-P energy: -33.300
bonds (distance) P-C4' energy: -34.892
flat angles C4'-P-C4' energy: -38.648
flat angles P-C4'-P energy: -32.277
tors. eta vs tors. theta energy: -58.086
Dist. restrs. and SS energy: 4.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -530.493017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.493017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.798989 (E_RNA)
where:
Base-Base interactions energy: -356.321
where: short stacking energy: -160.857
Base-Backbone interact. energy: -0.128
local terms energy: -179.350446
where:
bonds (distance) C4'-P energy: -32.962
bonds (distance) P-C4' energy: -31.564
flat angles C4'-P-C4' energy: -37.069
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -53.186
Dist. restrs. and SS energy: 5.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -512.689072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.689072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.679501 (E_RNA)
where:
Base-Base interactions energy: -344.583
where: short stacking energy: -150.169
Base-Backbone interact. energy: -0.455
local terms energy: -174.641761
where:
bonds (distance) C4'-P energy: -31.888
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -35.419
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -54.181
Dist. restrs. and SS energy: 6.990 (S_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: 178
Temperature: 1.100000
Total energy: -430.739724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.739724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.864184 (E_RNA)
where:
Base-Base interactions energy: -284.787
where: short stacking energy: -127.588
Base-Backbone interact. energy: 0.577
local terms energy: -153.654002
where:
bonds (distance) C4'-P energy: -29.719
bonds (distance) P-C4' energy: -32.890
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -38.000
Dist. restrs. and SS energy: 7.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -462.054858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.054858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.015066 (E_RNA)
where:
Base-Base interactions energy: -316.480
where: short stacking energy: -139.061
Base-Backbone interact. energy: 0.073
local terms energy: -150.608192
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -32.016
flat angles C4'-P-C4' energy: -30.469
flat angles P-C4'-P energy: -19.386
tors. eta vs tors. theta energy: -42.469
Dist. restrs. and SS energy: 4.960 (S_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: 178
Temperature: 1.200000
Total energy: -399.231516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.231516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.218963 (E_RNA)
where:
Base-Base interactions energy: -254.343
where: short stacking energy: -114.380
Base-Backbone interact. energy: -0.890
local terms energy: -151.985193
where:
bonds (distance) C4'-P energy: -28.939
bonds (distance) P-C4' energy: -38.787
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -16.505
tors. eta vs tors. theta energy: -34.603
Dist. restrs. and SS energy: 7.987 (S_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: 178
Temperature: 1.250000
Total energy: -364.183077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.183077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.252251 (E_RNA)
where:
Base-Base interactions energy: -238.671
where: short stacking energy: -120.317
Base-Backbone interact. energy: 1.183
local terms energy: -134.765106
where:
bonds (distance) C4'-P energy: -30.210
bonds (distance) P-C4' energy: -28.939
flat angles C4'-P-C4' energy: -30.027
flat angles P-C4'-P energy: -14.560
tors. eta vs tors. theta energy: -31.029
Dist. restrs. and SS energy: 8.069 (S_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: 178
Temperature: 1.300000
Total energy: -293.247265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.247265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.750706 (E_RNA)
where:
Base-Base interactions energy: -173.738
where: short stacking energy: -77.752
Base-Backbone interact. energy: 0.244
local terms energy: -126.256823
where:
bonds (distance) C4'-P energy: -30.362
bonds (distance) P-C4' energy: -34.146
flat angles C4'-P-C4' energy: -25.093
flat angles P-C4'-P energy: -15.788
tors. eta vs tors. theta energy: -20.867
Dist. restrs. and SS energy: 6.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -173.353095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.353095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.608827 (E_RNA)
where:
Base-Base interactions energy: -85.584
where: short stacking energy: -49.807
Base-Backbone interact. energy: 0.247
local terms energy: -97.272650
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -28.648
flat angles C4'-P-C4' energy: -28.786
flat angles P-C4'-P energy: -10.243
tors. eta vs tors. theta energy: -2.719
Dist. restrs. and SS energy: 9.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -580.381006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.381006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.407390 (E_RNA)
where:
Base-Base interactions energy: -395.706
where: short stacking energy: -169.435
Base-Backbone interact. energy: -0.293
local terms energy: -190.407614
where:
bonds (distance) C4'-P energy: -34.653
bonds (distance) P-C4' energy: -31.096
flat angles C4'-P-C4' energy: -35.317
flat angles P-C4'-P energy: -31.025
tors. eta vs tors. theta energy: -58.316
Dist. restrs. and SS energy: 6.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -567.543056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.543056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.502424 (E_RNA)
where:
Base-Base interactions energy: -381.757
where: short stacking energy: -174.204
Base-Backbone interact. energy: -0.047
local terms energy: -190.698983
where:
bonds (distance) C4'-P energy: -33.420
bonds (distance) P-C4' energy: -36.467
flat angles C4'-P-C4' energy: -40.202
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -57.978
Dist. restrs. and SS energy: 4.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -541.848071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.848071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.331541 (E_RNA)
where:
Base-Base interactions energy: -362.130
where: short stacking energy: -162.718
Base-Backbone interact. energy: -0.018
local terms energy: -186.183265
where:
bonds (distance) C4'-P energy: -34.212
bonds (distance) P-C4' energy: -34.817
flat angles C4'-P-C4' energy: -39.071
flat angles P-C4'-P energy: -25.147
tors. eta vs tors. theta energy: -52.937
Dist. restrs. and SS energy: 6.483 (S_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: 179
Temperature: 1.050000
Total energy: -503.450081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.450081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.364429 (E_RNA)
where:
Base-Base interactions energy: -336.515
where: short stacking energy: -142.552
Base-Backbone interact. energy: -0.037
local terms energy: -173.813020
where:
bonds (distance) C4'-P energy: -33.862
bonds (distance) P-C4' energy: -32.896
flat angles C4'-P-C4' energy: -37.700
flat angles P-C4'-P energy: -20.351
tors. eta vs tors. theta energy: -49.004
Dist. restrs. and SS energy: 6.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -441.858930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.858930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.497145 (E_RNA)
where:
Base-Base interactions energy: -288.272
where: short stacking energy: -121.159
Base-Backbone interact. energy: -0.991
local terms energy: -159.234068
where:
bonds (distance) C4'-P energy: -29.001
bonds (distance) P-C4' energy: -33.214
flat angles C4'-P-C4' energy: -36.283
flat angles P-C4'-P energy: -27.023
tors. eta vs tors. theta energy: -33.713
Dist. restrs. and SS energy: 6.638 (S_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: 179
Temperature: 1.150000
Total energy: -488.233051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.233051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.492534 (E_RNA)
where:
Base-Base interactions energy: -326.588
where: short stacking energy: -139.397
Base-Backbone interact. energy: -0.509
local terms energy: -170.396220
where:
bonds (distance) C4'-P energy: -30.661
bonds (distance) P-C4' energy: -37.769
flat angles C4'-P-C4' energy: -33.257
flat angles P-C4'-P energy: -27.296
tors. eta vs tors. theta energy: -41.414
Dist. restrs. and SS energy: 9.259 (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: 3
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -417.939444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.939444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.490551 (E_RNA)
where:
Base-Base interactions energy: -275.106
where: short stacking energy: -128.456
Base-Backbone interact. energy: -0.817
local terms energy: -147.568022
where:
bonds (distance) C4'-P energy: -28.807
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -34.903
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -33.383
Dist. restrs. and SS energy: 5.551 (S_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: 179
Temperature: 1.250000
Total energy: -335.343059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.343059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.525103 (E_RNA)
where:
Base-Base interactions energy: -213.425
where: short stacking energy: -86.178
Base-Backbone interact. energy: -0.822
local terms energy: -128.278435
where:
bonds (distance) C4'-P energy: -33.508
bonds (distance) P-C4' energy: -33.583
flat angles C4'-P-C4' energy: -28.547
flat angles P-C4'-P energy: -13.413
tors. eta vs tors. theta energy: -19.227
Dist. restrs. and SS energy: 7.182 (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: 1
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -255.694147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.694147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.848087 (E_RNA)
where:
Base-Base interactions energy: -151.163
where: short stacking energy: -78.314
Base-Backbone interact. energy: -0.419
local terms energy: -110.266166
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -25.930
flat angles C4'-P-C4' energy: -34.486
flat angles P-C4'-P energy: -15.736
tors. eta vs tors. theta energy: -5.912
Dist. restrs. and SS energy: 6.154 (S_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: 179
Temperature: 1.350000
Total energy: -163.342450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.342450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.172615 (E_RNA)
where:
Base-Base interactions energy: -80.948
where: short stacking energy: -32.177
Base-Backbone interact. energy: 1.131
local terms energy: -90.355340
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -30.978
flat angles C4'-P-C4' energy: -29.036
flat angles P-C4'-P energy: -13.805
tors. eta vs tors. theta energy: 12.662
Dist. restrs. and SS energy: 6.830 (S_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: 180
Temperature: 0.900000
Total energy: -570.474528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.474528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.082414 (E_RNA)
where:
Base-Base interactions energy: -390.812
where: short stacking energy: -171.660
Base-Backbone interact. energy: -0.061
local terms energy: -185.209343
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -33.856
flat angles C4'-P-C4' energy: -40.026
flat angles P-C4'-P energy: -28.022
tors. eta vs tors. theta energy: -55.356
Dist. restrs. and SS energy: 5.608 (S_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: 180
Temperature: 0.950000
Total energy: -553.165914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.165914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.018345 (E_RNA)
where:
Base-Base interactions energy: -381.822
where: short stacking energy: -173.269
Base-Backbone interact. energy: -0.124
local terms energy: -177.297937
where:
bonds (distance) C4'-P energy: -31.515
bonds (distance) P-C4' energy: -33.914
flat angles C4'-P-C4' energy: -34.338
flat angles P-C4'-P energy: -24.592
tors. eta vs tors. theta energy: -52.939
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -543.241022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.241022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.438238 (E_RNA)
where:
Base-Base interactions energy: -371.964
where: short stacking energy: -163.389
Base-Backbone interact. energy: -0.381
local terms energy: -175.092410
where:
bonds (distance) C4'-P energy: -33.088
bonds (distance) P-C4' energy: -30.026
flat angles C4'-P-C4' energy: -39.543
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -52.216
Dist. restrs. and SS energy: 4.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -501.426355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.426355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.201778 (E_RNA)
where:
Base-Base interactions energy: -344.517
where: short stacking energy: -142.649
Base-Backbone interact. energy: 0.055
local terms energy: -162.739575
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -34.353
flat angles C4'-P-C4' energy: -28.662
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -46.268
Dist. restrs. and SS energy: 5.775 (S_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: 180
Temperature: 1.100000
Total energy: -482.841854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.841854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.646941 (E_RNA)
where:
Base-Base interactions energy: -323.079
where: short stacking energy: -142.386
Base-Backbone interact. energy: -0.026
local terms energy: -167.698547
where:
bonds (distance) C4'-P energy: -36.011
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -32.476
flat angles P-C4'-P energy: -29.039
tors. eta vs tors. theta energy: -41.741
Dist. restrs. and SS energy: 5.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -440.811107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.811107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.019773 (E_RNA)
where:
Base-Base interactions energy: -303.493
where: short stacking energy: -128.726
Base-Backbone interact. energy: -0.167
local terms energy: -142.359455
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -20.833
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -39.088
Dist. restrs. and SS energy: 5.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -405.590209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.590209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.940643 (E_RNA)
where:
Base-Base interactions energy: -269.505
where: short stacking energy: -133.548
Base-Backbone interact. energy: -0.082
local terms energy: -142.321093
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -19.889
tors. eta vs tors. theta energy: -40.632
Dist. restrs. and SS energy: 5.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -338.315079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.315079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.222645 (E_RNA)
where:
Base-Base interactions energy: -201.946
where: short stacking energy: -96.685
Base-Backbone interact. energy: 4.771
local terms energy: -154.047793
where:
bonds (distance) C4'-P energy: -34.340
bonds (distance) P-C4' energy: -33.715
flat angles C4'-P-C4' energy: -29.171
flat angles P-C4'-P energy: -29.353
tors. eta vs tors. theta energy: -27.469
Dist. restrs. and SS energy: 12.908 (S_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: 180
Temperature: 1.300000
Total energy: -265.940116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.940116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.746382 (E_RNA)
where:
Base-Base interactions energy: -152.464
where: short stacking energy: -76.580
Base-Backbone interact. energy: -0.649
local terms energy: -117.849121
where:
bonds (distance) C4'-P energy: -29.194
bonds (distance) P-C4' energy: -38.618
flat angles C4'-P-C4' energy: -19.642
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -17.178
Dist. restrs. and SS energy: 4.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -174.767193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.767193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.177406 (E_RNA)
where:
Base-Base interactions energy: -82.851
where: short stacking energy: -38.294
Base-Backbone interact. energy: -0.997
local terms energy: -99.329085
where:
bonds (distance) C4'-P energy: -26.248
bonds (distance) P-C4' energy: -38.393
flat angles C4'-P-C4' energy: -23.752
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: 9.622
Dist. restrs. and SS energy: 8.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -554.949090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.949090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.279435 (E_RNA)
where:
Base-Base interactions energy: -381.101
where: short stacking energy: -163.853
Base-Backbone interact. energy: -0.645
local terms energy: -179.532735
where:
bonds (distance) C4'-P energy: -37.038
bonds (distance) P-C4' energy: -34.665
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -53.111
Dist. restrs. and SS energy: 6.330 (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: 10
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -554.927001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.927001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.217867 (E_RNA)
where:
Base-Base interactions energy: -379.144
where: short stacking energy: -165.321
Base-Backbone interact. energy: -0.004
local terms energy: -182.654178
where:
bonds (distance) C4'-P energy: -33.852
bonds (distance) P-C4' energy: -33.199
flat angles C4'-P-C4' energy: -35.414
flat angles P-C4'-P energy: -28.607
tors. eta vs tors. theta energy: -51.583
Dist. restrs. and SS energy: 6.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -563.512759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.512759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.034754 (E_RNA)
where:
Base-Base interactions energy: -392.205
where: short stacking energy: -170.577
Base-Backbone interact. energy: -0.747
local terms energy: -176.082986
where:
bonds (distance) C4'-P energy: -32.868
bonds (distance) P-C4' energy: -36.339
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -18.483
tors. eta vs tors. theta energy: -57.031
Dist. restrs. and SS energy: 5.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -484.883063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.883063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.869005 (E_RNA)
where:
Base-Base interactions energy: -334.803
where: short stacking energy: -142.835
Base-Backbone interact. energy: -0.204
local terms energy: -155.862085
where:
bonds (distance) C4'-P energy: -23.404
bonds (distance) P-C4' energy: -37.174
flat angles C4'-P-C4' energy: -34.436
flat angles P-C4'-P energy: -23.997
tors. eta vs tors. theta energy: -36.851
Dist. restrs. and SS energy: 5.986 (S_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: 181
Temperature: 1.100000
Total energy: -493.110325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.110325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.949810 (E_RNA)
where:
Base-Base interactions energy: -340.553
where: short stacking energy: -141.355
Base-Backbone interact. energy: 0.037
local terms energy: -159.433965
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -38.754
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -12.329
tors. eta vs tors. theta energy: -48.253
Dist. restrs. and SS energy: 6.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -421.965135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.965135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.703149 (E_RNA)
where:
Base-Base interactions energy: -278.514
where: short stacking energy: -112.676
Base-Backbone interact. energy: -0.587
local terms energy: -149.602117
where:
bonds (distance) C4'-P energy: -31.713
bonds (distance) P-C4' energy: -33.558
flat angles C4'-P-C4' energy: -24.706
flat angles P-C4'-P energy: -26.502
tors. eta vs tors. theta energy: -33.123
Dist. restrs. and SS energy: 6.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -406.129059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.129059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.627296 (E_RNA)
where:
Base-Base interactions energy: -250.727
where: short stacking energy: -110.746
Base-Backbone interact. energy: -1.420
local terms energy: -159.480057
where:
bonds (distance) C4'-P energy: -37.526
bonds (distance) P-C4' energy: -36.422
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -35.193
Dist. restrs. and SS energy: 5.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -288.081938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.081938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.830095 (E_RNA)
where:
Base-Base interactions energy: -185.681
where: short stacking energy: -93.075
Base-Backbone interact. energy: -0.602
local terms energy: -108.127336
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -25.061
flat angles C4'-P-C4' energy: -25.471
flat angles P-C4'-P energy: -11.396
tors. eta vs tors. theta energy: -23.288
Dist. restrs. and SS energy: 5.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -323.224444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.224444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.828887 (E_RNA)
where:
Base-Base interactions energy: -206.085
where: short stacking energy: -108.798
Base-Backbone interact. energy: 0.262
local terms energy: -129.183849
where:
bonds (distance) C4'-P energy: -22.293
bonds (distance) P-C4' energy: -27.059
flat angles C4'-P-C4' energy: -35.799
flat angles P-C4'-P energy: -16.718
tors. eta vs tors. theta energy: -27.314
Dist. restrs. and SS energy: 11.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -214.422616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.422616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.732291 (E_RNA)
where:
Base-Base interactions energy: -118.455
where: short stacking energy: -59.583
Base-Backbone interact. energy: 1.047
local terms energy: -104.323996
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -27.599
flat angles C4'-P-C4' energy: -22.009
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -5.292
Dist. restrs. and SS energy: 7.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -577.278925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.278925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.296550 (E_RNA)
where:
Base-Base interactions energy: -395.335
where: short stacking energy: -179.547
Base-Backbone interact. energy: -0.016
local terms energy: -189.977188
where:
bonds (distance) C4'-P energy: -34.098
bonds (distance) P-C4' energy: -37.652
flat angles C4'-P-C4' energy: -32.985
flat angles P-C4'-P energy: -26.460
tors. eta vs tors. theta energy: -58.784
Dist. restrs. and SS energy: 7.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -547.257799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.257799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.200420 (E_RNA)
where:
Base-Base interactions energy: -382.164
where: short stacking energy: -177.116
Base-Backbone interact. energy: -0.260
local terms energy: -169.776418
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -27.485
flat angles C4'-P-C4' energy: -39.943
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -51.798
Dist. restrs. and SS energy: 4.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -560.133014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.133014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.038663 (E_RNA)
where:
Base-Base interactions energy: -389.632
where: short stacking energy: -174.017
Base-Backbone interact. energy: -0.672
local terms energy: -176.734803
where:
bonds (distance) C4'-P energy: -32.761
bonds (distance) P-C4' energy: -33.767
flat angles C4'-P-C4' energy: -33.919
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -53.728
Dist. restrs. and SS energy: 6.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -505.012238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.012238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.795119 (E_RNA)
where:
Base-Base interactions energy: -341.666
where: short stacking energy: -154.341
Base-Backbone interact. energy: 0.681
local terms energy: -170.810168
where:
bonds (distance) C4'-P energy: -26.322
bonds (distance) P-C4' energy: -29.393
flat angles C4'-P-C4' energy: -35.694
flat angles P-C4'-P energy: -27.743
tors. eta vs tors. theta energy: -51.659
Dist. restrs. and SS energy: 6.783 (S_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: 182
Temperature: 1.100000
Total energy: -503.307876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.307876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.944791 (E_RNA)
where:
Base-Base interactions energy: -350.827
where: short stacking energy: -147.538
Base-Backbone interact. energy: -0.180
local terms energy: -158.938467
where:
bonds (distance) C4'-P energy: -36.681
bonds (distance) P-C4' energy: -27.487
flat angles C4'-P-C4' energy: -32.473
flat angles P-C4'-P energy: -18.410
tors. eta vs tors. theta energy: -43.887
Dist. restrs. and SS energy: 6.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -427.820464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.820464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.887733 (E_RNA)
where:
Base-Base interactions energy: -282.141
where: short stacking energy: -130.208
Base-Backbone interact. energy: -0.277
local terms energy: -151.469835
where:
bonds (distance) C4'-P energy: -31.896
bonds (distance) P-C4' energy: -35.064
flat angles C4'-P-C4' energy: -26.336
flat angles P-C4'-P energy: -17.492
tors. eta vs tors. theta energy: -40.683
Dist. restrs. and SS energy: 6.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -394.795615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.795615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.483393 (E_RNA)
where:
Base-Base interactions energy: -252.791
where: short stacking energy: -111.880
Base-Backbone interact. energy: -0.115
local terms energy: -146.576941
where:
bonds (distance) C4'-P energy: -30.522
bonds (distance) P-C4' energy: -32.823
flat angles C4'-P-C4' energy: -33.489
flat angles P-C4'-P energy: -21.243
tors. eta vs tors. theta energy: -28.500
Dist. restrs. and SS energy: 4.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -280.863358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.863358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.254895 (E_RNA)
where:
Base-Base interactions energy: -168.332
where: short stacking energy: -79.339
Base-Backbone interact. energy: 0.506
local terms energy: -118.429016
where:
bonds (distance) C4'-P energy: -30.863
bonds (distance) P-C4' energy: -25.365
flat angles C4'-P-C4' energy: -26.453
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -19.195
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: 9, replica: 9
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -334.914291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.914291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.389630 (E_RNA)
where:
Base-Base interactions energy: -219.463
where: short stacking energy: -104.217
Base-Backbone interact. energy: -0.403
local terms energy: -125.360707
where:
bonds (distance) C4'-P energy: -25.786
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -27.031
flat angles P-C4'-P energy: -17.869
tors. eta vs tors. theta energy: -27.234
Dist. restrs. and SS energy: 9.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -161.548740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.548740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.236787 (E_RNA)
where:
Base-Base interactions energy: -90.425
where: short stacking energy: -56.269
Base-Backbone interact. energy: -0.920
local terms energy: -81.892022
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -28.663
flat angles C4'-P-C4' energy: -26.556
flat angles P-C4'-P energy: -4.706
tors. eta vs tors. theta energy: -3.232
Dist. restrs. and SS energy: 11.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -587.289257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.289257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.436022 (E_RNA)
where:
Base-Base interactions energy: -403.288
where: short stacking energy: -177.340
Base-Backbone interact. energy: -1.023
local terms energy: -190.959778
where:
bonds (distance) C4'-P energy: -39.191
bonds (distance) P-C4' energy: -39.728
flat angles C4'-P-C4' energy: -38.200
flat angles P-C4'-P energy: -20.443
tors. eta vs tors. theta energy: -53.399
Dist. restrs. and SS energy: 7.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -566.999354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.999354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.753283 (E_RNA)
where:
Base-Base interactions energy: -388.087
where: short stacking energy: -173.547
Base-Backbone interact. energy: -0.041
local terms energy: -184.625160
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -40.788
flat angles C4'-P-C4' energy: -36.787
flat angles P-C4'-P energy: -26.615
tors. eta vs tors. theta energy: -53.021
Dist. restrs. and SS energy: 5.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -552.829817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.829817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.085434 (E_RNA)
where:
Base-Base interactions energy: -387.229
where: short stacking energy: -172.467
Base-Backbone interact. energy: -0.005
local terms energy: -170.851345
where:
bonds (distance) C4'-P energy: -34.519
bonds (distance) P-C4' energy: -30.105
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -28.128
tors. eta vs tors. theta energy: -49.374
Dist. restrs. and SS energy: 5.256 (S_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: 183
Temperature: 1.050000
Total energy: -504.935347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.935347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.313370 (E_RNA)
where:
Base-Base interactions energy: -351.444
where: short stacking energy: -157.649
Base-Backbone interact. energy: -0.405
local terms energy: -160.464698
where:
bonds (distance) C4'-P energy: -32.423
bonds (distance) P-C4' energy: -33.356
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -20.457
tors. eta vs tors. theta energy: -43.691
Dist. restrs. and SS energy: 7.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -501.136359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.136359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.393697 (E_RNA)
where:
Base-Base interactions energy: -348.971
where: short stacking energy: -157.628
Base-Backbone interact. energy: -0.194
local terms energy: -157.229132
where:
bonds (distance) C4'-P energy: -28.245
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -36.079
flat angles P-C4'-P energy: -18.119
tors. eta vs tors. theta energy: -47.358
Dist. restrs. and SS energy: 5.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -440.909003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.909003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.689351 (E_RNA)
where:
Base-Base interactions energy: -288.678
where: short stacking energy: -143.564
Base-Backbone interact. energy: -0.344
local terms energy: -156.666507
where:
bonds (distance) C4'-P energy: -33.577
bonds (distance) P-C4' energy: -24.492
flat angles C4'-P-C4' energy: -33.230
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -43.095
Dist. restrs. and SS energy: 4.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -408.007490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.007490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.509589 (E_RNA)
where:
Base-Base interactions energy: -265.192
where: short stacking energy: -119.493
Base-Backbone interact. energy: -0.315
local terms energy: -148.002007
where:
bonds (distance) C4'-P energy: -27.566
bonds (distance) P-C4' energy: -31.735
flat angles C4'-P-C4' energy: -32.941
flat angles P-C4'-P energy: -16.073
tors. eta vs tors. theta energy: -39.687
Dist. restrs. and SS energy: 5.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -356.007004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.007004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.726294 (E_RNA)
where:
Base-Base interactions energy: -243.921
where: short stacking energy: -90.996
Base-Backbone interact. energy: 3.735
local terms energy: -121.540140
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -27.089
flat angles C4'-P-C4' energy: -34.493
flat angles P-C4'-P energy: -16.789
tors. eta vs tors. theta energy: -21.305
Dist. restrs. and SS energy: 5.719 (S_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: 183
Temperature: 1.300000
Total energy: -271.514831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.514831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.835714 (E_RNA)
where:
Base-Base interactions energy: -162.182
where: short stacking energy: -67.862
Base-Backbone interact. energy: -1.341
local terms energy: -112.312406
where:
bonds (distance) C4'-P energy: -31.970
bonds (distance) P-C4' energy: -29.746
flat angles C4'-P-C4' energy: -27.868
flat angles P-C4'-P energy: -12.803
tors. eta vs tors. theta energy: -9.925
Dist. restrs. and SS energy: 4.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -182.777842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.777842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.999268 (E_RNA)
where:
Base-Base interactions energy: -100.781
where: short stacking energy: -51.108
Base-Backbone interact. energy: 2.528
local terms energy: -97.745911
where:
bonds (distance) C4'-P energy: -22.085
bonds (distance) P-C4' energy: -33.131
flat angles C4'-P-C4' energy: -26.317
flat angles P-C4'-P energy: -15.816
tors. eta vs tors. theta energy: -0.397
Dist. restrs. and SS energy: 13.221 (S_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: 184
Temperature: 0.900000
Total energy: -582.930225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.930225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.503673 (E_RNA)
where:
Base-Base interactions energy: -394.277
where: short stacking energy: -187.968
Base-Backbone interact. energy: -0.119
local terms energy: -194.815070
where:
bonds (distance) C4'-P energy: -31.994
bonds (distance) P-C4' energy: -37.864
flat angles C4'-P-C4' energy: -36.626
flat angles P-C4'-P energy: -31.444
tors. eta vs tors. theta energy: -56.887
Dist. restrs. and SS energy: 5.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -568.424600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.424600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.361215 (E_RNA)
where:
Base-Base interactions energy: -387.909
where: short stacking energy: -166.499
Base-Backbone interact. energy: -0.001
local terms energy: -186.898567
where:
bonds (distance) C4'-P energy: -30.439
bonds (distance) P-C4' energy: -38.339
flat angles C4'-P-C4' energy: -36.671
flat angles P-C4'-P energy: -25.826
tors. eta vs tors. theta energy: -55.624
Dist. restrs. and SS energy: 5.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -570.004480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.004480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.681236 (E_RNA)
where:
Base-Base interactions energy: -390.008
where: short stacking energy: -174.760
Base-Backbone interact. energy: 1.055
local terms energy: -186.728538
where:
bonds (distance) C4'-P energy: -33.934
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -37.803
flat angles P-C4'-P energy: -30.727
tors. eta vs tors. theta energy: -56.193
Dist. restrs. and SS energy: 5.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -486.486064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.486064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.287838 (E_RNA)
where:
Base-Base interactions energy: -323.602
where: short stacking energy: -144.989
Base-Backbone interact. energy: -0.322
local terms energy: -169.364002
where:
bonds (distance) C4'-P energy: -31.021
bonds (distance) P-C4' energy: -36.206
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -46.339
Dist. restrs. and SS energy: 6.802 (S_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: 184
Temperature: 1.100000
Total energy: -497.235382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.235382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.635351 (E_RNA)
where:
Base-Base interactions energy: -336.425
where: short stacking energy: -144.294
Base-Backbone interact. energy: -0.060
local terms energy: -167.150478
where:
bonds (distance) C4'-P energy: -33.199
bonds (distance) P-C4' energy: -33.430
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -25.810
tors. eta vs tors. theta energy: -45.299
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -418.914305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.914305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.237585 (E_RNA)
where:
Base-Base interactions energy: -285.620
where: short stacking energy: -132.937
Base-Backbone interact. energy: -0.326
local terms energy: -139.291665
where:
bonds (distance) C4'-P energy: -26.541
bonds (distance) P-C4' energy: -25.235
flat angles C4'-P-C4' energy: -32.263
flat angles P-C4'-P energy: -17.277
tors. eta vs tors. theta energy: -37.975
Dist. restrs. and SS energy: 6.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -409.862459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.862459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.790498 (E_RNA)
where:
Base-Base interactions energy: -261.760
where: short stacking energy: -121.233
Base-Backbone interact. energy: -0.474
local terms energy: -154.556485
where:
bonds (distance) C4'-P energy: -28.623
bonds (distance) P-C4' energy: -37.133
flat angles C4'-P-C4' energy: -38.459
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -30.076
Dist. restrs. and SS energy: 6.928 (S_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: 184
Temperature: 1.250000
Total energy: -357.091629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.091629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.169404 (E_RNA)
where:
Base-Base interactions energy: -228.979
where: short stacking energy: -107.080
Base-Backbone interact. energy: -1.432
local terms energy: -132.758991
where:
bonds (distance) C4'-P energy: -23.714
bonds (distance) P-C4' energy: -27.978
flat angles C4'-P-C4' energy: -35.809
flat angles P-C4'-P energy: -18.298
tors. eta vs tors. theta energy: -26.961
Dist. restrs. and SS energy: 6.078 (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: 5
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -232.252085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.252085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.923242 (E_RNA)
where:
Base-Base interactions energy: -140.564
where: short stacking energy: -58.309
Base-Backbone interact. energy: 0.572
local terms energy: -98.931978
where:
bonds (distance) C4'-P energy: -28.191
bonds (distance) P-C4' energy: -23.919
flat angles C4'-P-C4' energy: -24.795
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -3.158
Dist. restrs. and SS energy: 6.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -273.557402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.557402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.039898 (E_RNA)
where:
Base-Base interactions energy: -160.908
where: short stacking energy: -81.536
Base-Backbone interact. energy: -0.294
local terms energy: -118.288273
where:
bonds (distance) C4'-P energy: -32.868
bonds (distance) P-C4' energy: -24.512
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -11.201
Dist. restrs. and SS energy: 5.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -576.160406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.160406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.894849 (E_RNA)
where:
Base-Base interactions energy: -402.684
where: short stacking energy: -177.841
Base-Backbone interact. energy: -0.067
local terms energy: -179.143328
where:
bonds (distance) C4'-P energy: -29.445
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -39.853
flat angles P-C4'-P energy: -25.578
tors. eta vs tors. theta energy: -55.955
Dist. restrs. and SS energy: 5.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -574.860748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.860748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.293849 (E_RNA)
where:
Base-Base interactions energy: -390.534
where: short stacking energy: -164.251
Base-Backbone interact. energy: -0.061
local terms energy: -188.698901
where:
bonds (distance) C4'-P energy: -34.590
bonds (distance) P-C4' energy: -37.799
flat angles C4'-P-C4' energy: -32.549
flat angles P-C4'-P energy: -27.871
tors. eta vs tors. theta energy: -55.890
Dist. restrs. and SS energy: 4.433 (S_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: 185
Temperature: 1.000000
Total energy: -542.613944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.613944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.579566 (E_RNA)
where:
Base-Base interactions energy: -366.582
where: short stacking energy: -157.436
Base-Backbone interact. energy: 0.644
local terms energy: -181.640952
where:
bonds (distance) C4'-P energy: -35.771
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -38.773
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -52.987
Dist. restrs. and SS energy: 4.966 (S_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: 185
Temperature: 1.050000
Total energy: -530.973727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.973727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.297305 (E_RNA)
where:
Base-Base interactions energy: -352.919
where: short stacking energy: -162.624
Base-Backbone interact. energy: -0.019
local terms energy: -183.359712
where:
bonds (distance) C4'-P energy: -32.193
bonds (distance) P-C4' energy: -31.569
flat angles C4'-P-C4' energy: -35.715
flat angles P-C4'-P energy: -30.412
tors. eta vs tors. theta energy: -53.472
Dist. restrs. and SS energy: 5.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -454.516982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.516982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.339926 (E_RNA)
where:
Base-Base interactions energy: -298.250
where: short stacking energy: -125.680
Base-Backbone interact. energy: -0.677
local terms energy: -161.412243
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -35.163
flat angles C4'-P-C4' energy: -35.380
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -40.399
Dist. restrs. and SS energy: 5.823 (S_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: 185
Temperature: 1.150000
Total energy: -429.208397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.208397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.073000 (E_RNA)
where:
Base-Base interactions energy: -295.047
where: short stacking energy: -136.137
Base-Backbone interact. energy: 0.766
local terms energy: -140.791839
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -32.726
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -29.231
Dist. restrs. and SS energy: 5.865 (S_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: 185
Temperature: 1.200000
Total energy: -431.663570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.663570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.065964 (E_RNA)
where:
Base-Base interactions energy: -303.185
where: short stacking energy: -135.121
Base-Backbone interact. energy: -0.427
local terms energy: -133.454203
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -20.279
flat angles C4'-P-C4' energy: -36.086
flat angles P-C4'-P energy: -17.049
tors. eta vs tors. theta energy: -35.710
Dist. restrs. and SS energy: 5.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -376.283678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.283678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.648585 (E_RNA)
where:
Base-Base interactions energy: -252.495
where: short stacking energy: -106.404
Base-Backbone interact. energy: -0.507
local terms energy: -129.646809
where:
bonds (distance) C4'-P energy: -30.318
bonds (distance) P-C4' energy: -29.012
flat angles C4'-P-C4' energy: -29.417
flat angles P-C4'-P energy: -14.816
tors. eta vs tors. theta energy: -26.083
Dist. restrs. and SS energy: 6.365 (S_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: 185
Temperature: 1.300000
Total energy: -264.642999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.642999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.531180 (E_RNA)
where:
Base-Base interactions energy: -146.704
where: short stacking energy: -71.810
Base-Backbone interact. energy: -1.022
local terms energy: -125.805621
where:
bonds (distance) C4'-P energy: -28.588
bonds (distance) P-C4' energy: -38.233
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -8.133
Dist. restrs. and SS energy: 8.888 (S_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: 185
Temperature: 1.350000
Total energy: -289.336346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.336346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.938376 (E_RNA)
where:
Base-Base interactions energy: -173.653
where: short stacking energy: -90.311
Base-Backbone interact. energy: -0.161
local terms energy: -120.124235
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -22.693
flat angles P-C4'-P energy: -9.671
tors. eta vs tors. theta energy: -26.922
Dist. restrs. and SS energy: 4.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -584.402876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.402876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.881769 (E_RNA)
where:
Base-Base interactions energy: -402.628
where: short stacking energy: -169.348
Base-Backbone interact. energy: -0.005
local terms energy: -187.249306
where:
bonds (distance) C4'-P energy: -36.897
bonds (distance) P-C4' energy: -33.755
flat angles C4'-P-C4' energy: -32.993
flat angles P-C4'-P energy: -31.426
tors. eta vs tors. theta energy: -52.178
Dist. restrs. and SS energy: 5.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -563.243207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.243207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.494632 (E_RNA)
where:
Base-Base interactions energy: -386.815
where: short stacking energy: -169.760
Base-Backbone interact. energy: -0.033
local terms energy: -182.646528
where:
bonds (distance) C4'-P energy: -31.295
bonds (distance) P-C4' energy: -33.937
flat angles C4'-P-C4' energy: -36.192
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -55.379
Dist. restrs. and SS energy: 6.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -532.286175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.286175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.123617 (E_RNA)
where:
Base-Base interactions energy: -364.135
where: short stacking energy: -165.280
Base-Backbone interact. energy: 0.585
local terms energy: -175.573717
where:
bonds (distance) C4'-P energy: -33.150
bonds (distance) P-C4' energy: -28.367
flat angles C4'-P-C4' energy: -36.948
flat angles P-C4'-P energy: -25.895
tors. eta vs tors. theta energy: -51.214
Dist. restrs. and SS energy: 6.837 (S_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: 186
Temperature: 1.050000
Total energy: -549.589135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.589135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.956783 (E_RNA)
where:
Base-Base interactions energy: -378.880
where: short stacking energy: -158.959
Base-Backbone interact. energy: 1.163
local terms energy: -178.240590
where:
bonds (distance) C4'-P energy: -30.262
bonds (distance) P-C4' energy: -34.215
flat angles C4'-P-C4' energy: -34.270
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -53.825
Dist. restrs. and SS energy: 6.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -446.642020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.642020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.099859 (E_RNA)
where:
Base-Base interactions energy: -306.796
where: short stacking energy: -131.699
Base-Backbone interact. energy: -0.858
local terms energy: -145.445501
where:
bonds (distance) C4'-P energy: -20.076
bonds (distance) P-C4' energy: -33.545
flat angles C4'-P-C4' energy: -31.148
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -37.138
Dist. restrs. and SS energy: 6.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -425.279601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.279601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.661555 (E_RNA)
where:
Base-Base interactions energy: -288.251
where: short stacking energy: -119.310
Base-Backbone interact. energy: -0.197
local terms energy: -142.213081
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -35.215
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -31.476
Dist. restrs. and SS energy: 5.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -437.201384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.201384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.633582 (E_RNA)
where:
Base-Base interactions energy: -285.584
where: short stacking energy: -127.747
Base-Backbone interact. energy: -0.231
local terms energy: -155.818334
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -32.995
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -24.414
tors. eta vs tors. theta energy: -42.131
Dist. restrs. and SS energy: 4.432 (S_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: 186
Temperature: 1.250000
Total energy: -354.140853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.140853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.895694 (E_RNA)
where:
Base-Base interactions energy: -238.263
where: short stacking energy: -109.110
Base-Backbone interact. energy: 0.410
local terms energy: -121.042551
where:
bonds (distance) C4'-P energy: -31.545
bonds (distance) P-C4' energy: -29.427
flat angles C4'-P-C4' energy: -15.690
flat angles P-C4'-P energy: -18.776
tors. eta vs tors. theta energy: -25.605
Dist. restrs. and SS energy: 4.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -315.809929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.809929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.631348 (E_RNA)
where:
Base-Base interactions energy: -195.595
where: short stacking energy: -100.431
Base-Backbone interact. energy: -0.051
local terms energy: -126.985337
where:
bonds (distance) C4'-P energy: -24.582
bonds (distance) P-C4' energy: -32.692
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -13.238
tors. eta vs tors. theta energy: -28.440
Dist. restrs. and SS energy: 6.821 (S_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: 186
Temperature: 1.350000
Total energy: -259.972646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.972646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.561227 (E_RNA)
where:
Base-Base interactions energy: -159.024
where: short stacking energy: -63.253
Base-Backbone interact. energy: 3.831
local terms energy: -112.367896
where:
bonds (distance) C4'-P energy: -28.964
bonds (distance) P-C4' energy: -34.982
flat angles C4'-P-C4' energy: -24.808
flat angles P-C4'-P energy: -14.910
tors. eta vs tors. theta energy: -8.704
Dist. restrs. and SS energy: 7.589 (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: 6
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -576.851720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.851720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.634567 (E_RNA)
where:
Base-Base interactions energy: -392.883
where: short stacking energy: -179.398
Base-Backbone interact. energy: -0.002
local terms energy: -188.749223
where:
bonds (distance) C4'-P energy: -35.330
bonds (distance) P-C4' energy: -35.816
flat angles C4'-P-C4' energy: -36.080
flat angles P-C4'-P energy: -25.830
tors. eta vs tors. theta energy: -55.693
Dist. restrs. and SS energy: 4.783 (S_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: 187
Temperature: 0.950000
Total energy: -560.562501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.562501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.542063 (E_RNA)
where:
Base-Base interactions energy: -389.017
where: short stacking energy: -170.801
Base-Backbone interact. energy: -0.062
local terms energy: -180.760862
where:
bonds (distance) C4'-P energy: -30.665
bonds (distance) P-C4' energy: -32.690
flat angles C4'-P-C4' energy: -35.949
flat angles P-C4'-P energy: -29.412
tors. eta vs tors. theta energy: -52.046
Dist. restrs. and SS energy: 6.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -515.742049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.742049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.645018 (E_RNA)
where:
Base-Base interactions energy: -354.246
where: short stacking energy: -152.769
Base-Backbone interact. energy: -0.014
local terms energy: -168.809600
where:
bonds (distance) C4'-P energy: -31.315
bonds (distance) P-C4' energy: -30.651
flat angles C4'-P-C4' energy: -34.978
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -47.098
Dist. restrs. and SS energy: 6.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -537.437415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.437415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.006263 (E_RNA)
where:
Base-Base interactions energy: -369.699
where: short stacking energy: -164.471
Base-Backbone interact. energy: -0.089
local terms energy: -173.217913
where:
bonds (distance) C4'-P energy: -31.851
bonds (distance) P-C4' energy: -32.631
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -26.978
tors. eta vs tors. theta energy: -50.022
Dist. restrs. and SS energy: 5.569 (S_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: 187
Temperature: 1.100000
Total energy: -445.850719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.850719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.097669 (E_RNA)
where:
Base-Base interactions energy: -293.394
where: short stacking energy: -137.158
Base-Backbone interact. energy: -0.209
local terms energy: -157.494606
where:
bonds (distance) C4'-P energy: -32.835
bonds (distance) P-C4' energy: -26.532
flat angles C4'-P-C4' energy: -33.529
flat angles P-C4'-P energy: -23.850
tors. eta vs tors. theta energy: -40.748
Dist. restrs. and SS energy: 5.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -428.179194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.179194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.446821 (E_RNA)
where:
Base-Base interactions energy: -283.007
where: short stacking energy: -135.866
Base-Backbone interact. energy: 0.199
local terms energy: -150.638245
where:
bonds (distance) C4'-P energy: -31.911
bonds (distance) P-C4' energy: -21.433
flat angles C4'-P-C4' energy: -37.289
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -40.736
Dist. restrs. and SS energy: 5.268 (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: 7
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -407.692428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.692428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.515032 (E_RNA)
where:
Base-Base interactions energy: -281.021
where: short stacking energy: -129.752
Base-Backbone interact. energy: -0.794
local terms energy: -131.700081
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -28.104
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -33.803
Dist. restrs. and SS energy: 5.823 (S_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: 187
Temperature: 1.250000
Total energy: -331.737827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.737827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.494228 (E_RNA)
where:
Base-Base interactions energy: -207.559
where: short stacking energy: -82.247
Base-Backbone interact. energy: -2.397
local terms energy: -127.538580
where:
bonds (distance) C4'-P energy: -25.426
bonds (distance) P-C4' energy: -33.435
flat angles C4'-P-C4' energy: -31.119
flat angles P-C4'-P energy: -19.481
tors. eta vs tors. theta energy: -18.078
Dist. restrs. and SS energy: 5.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -299.408007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.408007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.338910 (E_RNA)
where:
Base-Base interactions energy: -179.835
where: short stacking energy: -100.235
Base-Backbone interact. energy: -0.192
local terms energy: -124.311587
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -32.089
flat angles C4'-P-C4' energy: -30.420
flat angles P-C4'-P energy: -13.077
tors. eta vs tors. theta energy: -22.475
Dist. restrs. and SS energy: 4.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -246.596416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.596416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.572379 (E_RNA)
where:
Base-Base interactions energy: -149.461
where: short stacking energy: -71.759
Base-Backbone interact. energy: -1.771
local terms energy: -107.340829
where:
bonds (distance) C4'-P energy: -17.453
bonds (distance) P-C4' energy: -32.240
flat angles C4'-P-C4' energy: -38.059
flat angles P-C4'-P energy: -19.158
tors. eta vs tors. theta energy: -0.431
Dist. restrs. and SS energy: 11.976 (S_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: 188
Temperature: 0.900000
Total energy: -578.319200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.319200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.732702 (E_RNA)
where:
Base-Base interactions energy: -391.362
where: short stacking energy: -166.745
Base-Backbone interact. energy: -1.147
local terms energy: -192.223715
where:
bonds (distance) C4'-P energy: -26.974
bonds (distance) P-C4' energy: -38.276
flat angles C4'-P-C4' energy: -40.466
flat angles P-C4'-P energy: -30.340
tors. eta vs tors. theta energy: -56.168
Dist. restrs. and SS energy: 6.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -566.563216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.563216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.546934 (E_RNA)
where:
Base-Base interactions energy: -379.108
where: short stacking energy: -178.163
Base-Backbone interact. energy: -0.052
local terms energy: -193.386364
where:
bonds (distance) C4'-P energy: -31.075
bonds (distance) P-C4' energy: -36.585
flat angles C4'-P-C4' energy: -38.709
flat angles P-C4'-P energy: -27.744
tors. eta vs tors. theta energy: -59.273
Dist. restrs. and SS energy: 5.984 (S_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: 188
Temperature: 1.000000
Total energy: -533.943956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.943956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.860724 (E_RNA)
where:
Base-Base interactions energy: -356.028
where: short stacking energy: -160.583
Base-Backbone interact. energy: -0.010
local terms energy: -183.822625
where:
bonds (distance) C4'-P energy: -32.962
bonds (distance) P-C4' energy: -33.816
flat angles C4'-P-C4' energy: -35.498
flat angles P-C4'-P energy: -28.337
tors. eta vs tors. theta energy: -53.209
Dist. restrs. and SS energy: 5.917 (S_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: 188
Temperature: 1.050000
Total energy: -511.532062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.532062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.815089 (E_RNA)
where:
Base-Base interactions energy: -338.796
where: short stacking energy: -136.488
Base-Backbone interact. energy: -0.205
local terms energy: -179.813728
where:
bonds (distance) C4'-P energy: -29.500
bonds (distance) P-C4' energy: -34.677
flat angles C4'-P-C4' energy: -36.847
flat angles P-C4'-P energy: -29.301
tors. eta vs tors. theta energy: -49.490
Dist. restrs. and SS energy: 7.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -425.994900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.994900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.806148 (E_RNA)
where:
Base-Base interactions energy: -276.095
where: short stacking energy: -124.443
Base-Backbone interact. energy: 0.651
local terms energy: -155.362674
where:
bonds (distance) C4'-P energy: -33.712
bonds (distance) P-C4' energy: -36.958
flat angles C4'-P-C4' energy: -37.195
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: -32.224
Dist. restrs. and SS energy: 4.811 (S_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: 188
Temperature: 1.150000
Total energy: -436.907922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.907922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.821463 (E_RNA)
where:
Base-Base interactions energy: -292.685
where: short stacking energy: -128.069
Base-Backbone interact. energy: -0.610
local terms energy: -149.526729
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -33.340
flat angles C4'-P-C4' energy: -26.348
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -36.787
Dist. restrs. and SS energy: 5.914 (S_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: 188
Temperature: 1.200000
Total energy: -401.404831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.404831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.816529 (E_RNA)
where:
Base-Base interactions energy: -250.443
where: short stacking energy: -112.380
Base-Backbone interact. energy: -0.340
local terms energy: -157.033717
where:
bonds (distance) C4'-P energy: -32.868
bonds (distance) P-C4' energy: -32.849
flat angles C4'-P-C4' energy: -39.098
flat angles P-C4'-P energy: -21.025
tors. eta vs tors. theta energy: -31.193
Dist. restrs. and SS energy: 6.412 (S_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: 188
Temperature: 1.250000
Total energy: -356.828444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.828444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.259210 (E_RNA)
where:
Base-Base interactions energy: -228.465
where: short stacking energy: -97.188
Base-Backbone interact. energy: -0.365
local terms energy: -133.429682
where:
bonds (distance) C4'-P energy: -28.563
bonds (distance) P-C4' energy: -34.781
flat angles C4'-P-C4' energy: -20.576
flat angles P-C4'-P energy: -24.793
tors. eta vs tors. theta energy: -24.717
Dist. restrs. and SS energy: 5.431 (S_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: 188
Temperature: 1.300000
Total energy: -277.462748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.462748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.152246 (E_RNA)
where:
Base-Base interactions energy: -174.769
where: short stacking energy: -82.458
Base-Backbone interact. energy: -0.359
local terms energy: -111.024026
where:
bonds (distance) C4'-P energy: -24.172
bonds (distance) P-C4' energy: -26.411
flat angles C4'-P-C4' energy: -30.665
flat angles P-C4'-P energy: -14.230
tors. eta vs tors. theta energy: -15.546
Dist. restrs. and SS energy: 8.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -292.103847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.103847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.017583 (E_RNA)
where:
Base-Base interactions energy: -183.237
where: short stacking energy: -96.000
Base-Backbone interact. energy: -0.697
local terms energy: -114.083126
where:
bonds (distance) C4'-P energy: -24.514
bonds (distance) P-C4' energy: -22.755
flat angles C4'-P-C4' energy: -25.865
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -19.561
Dist. restrs. and SS energy: 5.914 (S_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: 189
Temperature: 0.900000
Total energy: -576.650945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.650945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.320017 (E_RNA)
where:
Base-Base interactions energy: -397.318
where: short stacking energy: -183.985
Base-Backbone interact. energy: -0.021
local terms energy: -184.981440
where:
bonds (distance) C4'-P energy: -31.235
bonds (distance) P-C4' energy: -31.771
flat angles C4'-P-C4' energy: -42.895
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -54.188
Dist. restrs. and SS energy: 5.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -553.933770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.933770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.369384 (E_RNA)
where:
Base-Base interactions energy: -371.883
where: short stacking energy: -173.821
Base-Backbone interact. energy: -0.023
local terms energy: -187.462931
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -37.109
flat angles C4'-P-C4' energy: -37.133
flat angles P-C4'-P energy: -28.551
tors. eta vs tors. theta energy: -55.845
Dist. restrs. and SS energy: 5.436 (S_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: 189
Temperature: 1.000000
Total energy: -542.637427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.637427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.022506 (E_RNA)
where:
Base-Base interactions energy: -380.885
where: short stacking energy: -154.967
Base-Backbone interact. energy: -0.456
local terms energy: -166.680990
where:
bonds (distance) C4'-P energy: -33.450
bonds (distance) P-C4' energy: -29.545
flat angles C4'-P-C4' energy: -23.804
flat angles P-C4'-P energy: -27.368
tors. eta vs tors. theta energy: -52.515
Dist. restrs. and SS energy: 5.385 (S_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: 189
Temperature: 1.050000
Total energy: -499.046321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.046321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.668469 (E_RNA)
where:
Base-Base interactions energy: -346.537
where: short stacking energy: -148.999
Base-Backbone interact. energy: 1.090
local terms energy: -159.221954
where:
bonds (distance) C4'-P energy: -22.347
bonds (distance) P-C4' energy: -28.935
flat angles C4'-P-C4' energy: -39.148
flat angles P-C4'-P energy: -22.131
tors. eta vs tors. theta energy: -46.661
Dist. restrs. and SS energy: 5.622 (S_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: 189
Temperature: 1.100000
Total energy: -443.515229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.515229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.739054 (E_RNA)
where:
Base-Base interactions energy: -300.699
where: short stacking energy: -130.463
Base-Backbone interact. energy: -0.500
local terms energy: -148.540595
where:
bonds (distance) C4'-P energy: -31.838
bonds (distance) P-C4' energy: -26.843
flat angles C4'-P-C4' energy: -27.433
flat angles P-C4'-P energy: -20.096
tors. eta vs tors. theta energy: -42.330
Dist. restrs. and SS energy: 6.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -424.108818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.108818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.827258 (E_RNA)
where:
Base-Base interactions energy: -285.184
where: short stacking energy: -132.104
Base-Backbone interact. energy: 0.877
local terms energy: -147.018291
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -36.043
flat angles C4'-P-C4' energy: -38.504
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -31.847
Dist. restrs. and SS energy: 6.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -426.218556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.218556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.306707 (E_RNA)
where:
Base-Base interactions energy: -288.935
where: short stacking energy: -134.912
Base-Backbone interact. energy: -0.835
local terms energy: -142.536897
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -33.523
flat angles C4'-P-C4' energy: -30.070
flat angles P-C4'-P energy: -17.375
tors. eta vs tors. theta energy: -34.346
Dist. restrs. and SS energy: 6.088 (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: 9
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -367.543821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.543821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.893394 (E_RNA)
where:
Base-Base interactions energy: -246.032
where: short stacking energy: -108.594
Base-Backbone interact. energy: -0.337
local terms energy: -128.523560
where:
bonds (distance) C4'-P energy: -23.350
bonds (distance) P-C4' energy: -31.621
flat angles C4'-P-C4' energy: -29.524
flat angles P-C4'-P energy: -16.488
tors. eta vs tors. theta energy: -27.541
Dist. restrs. and SS energy: 7.350 (S_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: 189
Temperature: 1.300000
Total energy: -245.123330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.123330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.796943 (E_RNA)
where:
Base-Base interactions energy: -132.415
where: short stacking energy: -68.093
Base-Backbone interact. energy: 0.598
local terms energy: -120.980762
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -15.739
tors. eta vs tors. theta energy: -17.794
Dist. restrs. and SS energy: 7.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -311.755939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.755939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.553449 (E_RNA)
where:
Base-Base interactions energy: -187.822
where: short stacking energy: -91.570
Base-Backbone interact. energy: 0.157
local terms energy: -130.887715
where:
bonds (distance) C4'-P energy: -28.991
bonds (distance) P-C4' energy: -26.129
flat angles C4'-P-C4' energy: -38.519
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -20.586
Dist. restrs. and SS energy: 6.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -575.109929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.109929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.164656 (E_RNA)
where:
Base-Base interactions energy: -394.144
where: short stacking energy: -176.556
Base-Backbone interact. energy: -0.515
local terms energy: -187.649853
where:
bonds (distance) C4'-P energy: -30.463
bonds (distance) P-C4' energy: -38.296
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -33.112
tors. eta vs tors. theta energy: -55.334
Dist. restrs. and SS energy: 6.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -547.589590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.589590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.339755 (E_RNA)
where:
Base-Base interactions energy: -373.387
where: short stacking energy: -177.479
Base-Backbone interact. energy: -0.020
local terms energy: -179.932299
where:
bonds (distance) C4'-P energy: -34.230
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -38.851
flat angles P-C4'-P energy: -25.662
tors. eta vs tors. theta energy: -52.665
Dist. restrs. and SS energy: 5.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -541.759930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.759930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.607535 (E_RNA)
where:
Base-Base interactions energy: -374.062
where: short stacking energy: -166.397
Base-Backbone interact. energy: -0.517
local terms energy: -174.029127
where:
bonds (distance) C4'-P energy: -30.662
bonds (distance) P-C4' energy: -32.042
flat angles C4'-P-C4' energy: -35.213
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -55.171
Dist. restrs. and SS energy: 6.848 (S_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: 190
Temperature: 1.050000
Total energy: -518.743884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.743884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.453483 (E_RNA)
where:
Base-Base interactions energy: -350.907
where: short stacking energy: -148.278
Base-Backbone interact. energy: -0.080
local terms energy: -174.467165
where:
bonds (distance) C4'-P energy: -31.983
bonds (distance) P-C4' energy: -33.519
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -28.714
tors. eta vs tors. theta energy: -49.945
Dist. restrs. and SS energy: 6.710 (S_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: 190
Temperature: 1.100000
Total energy: -452.044871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.044871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.342447 (E_RNA)
where:
Base-Base interactions energy: -297.555
where: short stacking energy: -147.073
Base-Backbone interact. energy: -0.310
local terms energy: -160.478039
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -25.075
flat angles C4'-P-C4' energy: -37.754
flat angles P-C4'-P energy: -24.244
tors. eta vs tors. theta energy: -45.574
Dist. restrs. and SS energy: 6.298 (S_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: 190
Temperature: 1.150000
Total energy: -427.803983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.803983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.770647 (E_RNA)
where:
Base-Base interactions energy: -292.543
where: short stacking energy: -142.045
Base-Backbone interact. energy: -0.121
local terms energy: -142.106237
where:
bonds (distance) C4'-P energy: -31.452
bonds (distance) P-C4' energy: -21.941
flat angles C4'-P-C4' energy: -27.658
flat angles P-C4'-P energy: -19.343
tors. eta vs tors. theta energy: -41.712
Dist. restrs. and SS energy: 6.967 (S_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: 190
Temperature: 1.200000
Total energy: -406.956482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.956482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.662294 (E_RNA)
where:
Base-Base interactions energy: -261.755
where: short stacking energy: -109.530
Base-Backbone interact. energy: 1.482
local terms energy: -153.389669
where:
bonds (distance) C4'-P energy: -30.863
bonds (distance) P-C4' energy: -36.175
flat angles C4'-P-C4' energy: -34.396
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -30.023
Dist. restrs. and SS energy: 6.706 (S_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: 190
Temperature: 1.250000
Total energy: -369.378767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.378767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.646217 (E_RNA)
where:
Base-Base interactions energy: -235.215
where: short stacking energy: -105.214
Base-Backbone interact. energy: -0.678
local terms energy: -138.940672
where:
bonds (distance) C4'-P energy: -29.821
bonds (distance) P-C4' energy: -37.696
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -17.347
Dist. restrs. and SS energy: 5.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -348.205621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.205621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.915006 (E_RNA)
where:
Base-Base interactions energy: -208.003
where: short stacking energy: -87.063
Base-Backbone interact. energy: -1.268
local terms energy: -145.644433
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -35.818
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -21.262
tors. eta vs tors. theta energy: -25.771
Dist. restrs. and SS energy: 6.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -192.696860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.696860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.721546 (E_RNA)
where:
Base-Base interactions energy: -111.935
where: short stacking energy: -52.412
Base-Backbone interact. energy: 0.912
local terms energy: -85.697814
where:
bonds (distance) C4'-P energy: -14.453
bonds (distance) P-C4' energy: -28.642
flat angles C4'-P-C4' energy: -20.910
flat angles P-C4'-P energy: -17.479
tors. eta vs tors. theta energy: -4.214
Dist. restrs. and SS energy: 4.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -575.747373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.747373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.114054 (E_RNA)
where:
Base-Base interactions energy: -398.285
where: short stacking energy: -174.184
Base-Backbone interact. energy: -0.725
local terms energy: -183.103778
where:
bonds (distance) C4'-P energy: -34.040
bonds (distance) P-C4' energy: -32.779
flat angles C4'-P-C4' energy: -35.969
flat angles P-C4'-P energy: -26.563
tors. eta vs tors. theta energy: -53.753
Dist. restrs. and SS energy: 6.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -549.483193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.483193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.744831 (E_RNA)
where:
Base-Base interactions energy: -379.845
where: short stacking energy: -171.943
Base-Backbone interact. energy: -0.020
local terms energy: -174.880509
where:
bonds (distance) C4'-P energy: -28.425
bonds (distance) P-C4' energy: -35.510
flat angles C4'-P-C4' energy: -33.393
flat angles P-C4'-P energy: -23.752
tors. eta vs tors. theta energy: -53.801
Dist. restrs. and SS energy: 5.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -559.827467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.827467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.740993 (E_RNA)
where:
Base-Base interactions energy: -396.895
where: short stacking energy: -176.375
Base-Backbone interact. energy: -0.527
local terms energy: -168.319124
where:
bonds (distance) C4'-P energy: -36.129
bonds (distance) P-C4' energy: -23.440
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -52.643
Dist. restrs. and SS energy: 5.914 (S_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: 191
Temperature: 1.050000
Total energy: -483.094897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.094897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.531286 (E_RNA)
where:
Base-Base interactions energy: -326.581
where: short stacking energy: -145.174
Base-Backbone interact. energy: -0.274
local terms energy: -162.675921
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -31.916
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -27.754
tors. eta vs tors. theta energy: -46.926
Dist. restrs. and SS energy: 6.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -477.337014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.337014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.222194 (E_RNA)
where:
Base-Base interactions energy: -321.198
where: short stacking energy: -154.307
Base-Backbone interact. energy: 0.777
local terms energy: -163.801427
where:
bonds (distance) C4'-P energy: -31.960
bonds (distance) P-C4' energy: -23.383
flat angles C4'-P-C4' energy: -40.472
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -46.771
Dist. restrs. and SS energy: 6.885 (S_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: 191
Temperature: 1.150000
Total energy: -419.296997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.296997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.857610 (E_RNA)
where:
Base-Base interactions energy: -282.070
where: short stacking energy: -118.382
Base-Backbone interact. energy: -0.722
local terms energy: -143.065814
where:
bonds (distance) C4'-P energy: -32.556
bonds (distance) P-C4' energy: -27.612
flat angles C4'-P-C4' energy: -29.249
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -33.419
Dist. restrs. and SS energy: 6.561 (S_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: 191
Temperature: 1.200000
Total energy: -420.426101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.426101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.778274 (E_RNA)
where:
Base-Base interactions energy: -282.973
where: short stacking energy: -129.315
Base-Backbone interact. energy: -0.971
local terms energy: -143.834360
where:
bonds (distance) C4'-P energy: -22.893
bonds (distance) P-C4' energy: -32.182
flat angles C4'-P-C4' energy: -34.407
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -34.729
Dist. restrs. and SS energy: 7.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -345.029105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.029105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.301882 (E_RNA)
where:
Base-Base interactions energy: -216.769
where: short stacking energy: -98.408
Base-Backbone interact. energy: -0.358
local terms energy: -134.175212
where:
bonds (distance) C4'-P energy: -26.817
bonds (distance) P-C4' energy: -33.416
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -16.340
tors. eta vs tors. theta energy: -23.985
Dist. restrs. and SS energy: 6.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -338.317563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.317563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.792728 (E_RNA)
where:
Base-Base interactions energy: -220.367
where: short stacking energy: -106.495
Base-Backbone interact. energy: -0.419
local terms energy: -124.006750
where:
bonds (distance) C4'-P energy: -31.043
bonds (distance) P-C4' energy: -26.473
flat angles C4'-P-C4' energy: -24.653
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -23.182
Dist. restrs. and SS energy: 6.475 (S_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: 191
Temperature: 1.350000
Total energy: -207.694783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.694783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.870472 (E_RNA)
where:
Base-Base interactions energy: -135.076
where: short stacking energy: -67.472
Base-Backbone interact. energy: 2.352
local terms energy: -81.146213
where:
bonds (distance) C4'-P energy: -19.658
bonds (distance) P-C4' energy: -22.775
flat angles C4'-P-C4' energy: -17.073
flat angles P-C4'-P energy: -13.987
tors. eta vs tors. theta energy: -7.653
Dist. restrs. and SS energy: 6.176 (S_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: 192
Temperature: 0.900000
Total energy: -584.584691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.584691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.919475 (E_RNA)
where:
Base-Base interactions energy: -398.421
where: short stacking energy: -179.291
Base-Backbone interact. energy: -0.618
local terms energy: -191.908377
where:
bonds (distance) C4'-P energy: -33.563
bonds (distance) P-C4' energy: -36.710
flat angles C4'-P-C4' energy: -36.832
flat angles P-C4'-P energy: -28.258
tors. eta vs tors. theta energy: -56.546
Dist. restrs. and SS energy: 5.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -558.177972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.177972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.700565 (E_RNA)
where:
Base-Base interactions energy: -382.388
where: short stacking energy: -162.314
Base-Backbone interact. energy: -0.140
local terms energy: -182.171906
where:
bonds (distance) C4'-P energy: -33.670
bonds (distance) P-C4' energy: -37.306
flat angles C4'-P-C4' energy: -30.314
flat angles P-C4'-P energy: -28.100
tors. eta vs tors. theta energy: -52.782
Dist. restrs. and SS energy: 6.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -551.263945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.263945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.731584 (E_RNA)
where:
Base-Base interactions energy: -378.851
where: short stacking energy: -161.063
Base-Backbone interact. energy: -0.191
local terms energy: -177.689383
where:
bonds (distance) C4'-P energy: -38.491
bonds (distance) P-C4' energy: -36.314
flat angles C4'-P-C4' energy: -29.348
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: -52.703
Dist. restrs. and SS energy: 5.468 (S_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: 192
Temperature: 1.050000
Total energy: -490.464765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.464765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.746844 (E_RNA)
where:
Base-Base interactions energy: -327.937
where: short stacking energy: -144.318
Base-Backbone interact. energy: -0.924
local terms energy: -166.885510
where:
bonds (distance) C4'-P energy: -31.700
bonds (distance) P-C4' energy: -32.827
flat angles C4'-P-C4' energy: -35.873
flat angles P-C4'-P energy: -23.852
tors. eta vs tors. theta energy: -42.634
Dist. restrs. and SS energy: 5.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -433.298410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.298410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.289277 (E_RNA)
where:
Base-Base interactions energy: -280.335
where: short stacking energy: -128.171
Base-Backbone interact. energy: -0.184
local terms energy: -159.769811
where:
bonds (distance) C4'-P energy: -33.388
bonds (distance) P-C4' energy: -35.062
flat angles C4'-P-C4' energy: -28.624
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -38.507
Dist. restrs. and SS energy: 6.991 (S_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: 192
Temperature: 1.150000
Total energy: -447.884232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.884232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.234492 (E_RNA)
where:
Base-Base interactions energy: -295.128
where: short stacking energy: -140.684
Base-Backbone interact. energy: -0.747
local terms energy: -157.359985
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -25.694
flat angles C4'-P-C4' energy: -38.436
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -42.683
Dist. restrs. and SS energy: 5.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -392.499229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.499229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.298388 (E_RNA)
where:
Base-Base interactions energy: -260.009
where: short stacking energy: -122.848
Base-Backbone interact. energy: -0.614
local terms energy: -136.674878
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -27.897
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -16.260
tors. eta vs tors. theta energy: -32.873
Dist. restrs. and SS energy: 4.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -326.268475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.268475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.522587 (E_RNA)
where:
Base-Base interactions energy: -210.050
where: short stacking energy: -97.094
Base-Backbone interact. energy: 1.546
local terms energy: -123.019330
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -33.151
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -14.907
tors. eta vs tors. theta energy: -18.006
Dist. restrs. and SS energy: 5.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -227.390426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.390426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.355505 (E_RNA)
where:
Base-Base interactions energy: -126.737
where: short stacking energy: -61.130
Base-Backbone interact. energy: -0.557
local terms energy: -111.061426
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -31.650
flat angles C4'-P-C4' energy: -25.614
flat angles P-C4'-P energy: -17.663
tors. eta vs tors. theta energy: -8.272
Dist. restrs. and SS energy: 10.965 (S_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: 192
Temperature: 1.350000
Total energy: -305.669380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.669380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.579687 (E_RNA)
where:
Base-Base interactions energy: -181.807
where: short stacking energy: -89.599
Base-Backbone interact. energy: -2.452
local terms energy: -130.320800
where:
bonds (distance) C4'-P energy: -30.304
bonds (distance) P-C4' energy: -25.899
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -21.846
Dist. restrs. and SS energy: 8.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -585.658443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.658443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.027810 (E_RNA)
where:
Base-Base interactions energy: -401.700
where: short stacking energy: -172.826
Base-Backbone interact. energy: -0.310
local terms energy: -191.513439
where:
bonds (distance) C4'-P energy: -36.280
bonds (distance) P-C4' energy: -33.815
flat angles C4'-P-C4' energy: -33.556
flat angles P-C4'-P energy: -30.729
tors. eta vs tors. theta energy: -57.133
Dist. restrs. and SS energy: 6.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -560.341761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.341761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.833623 (E_RNA)
where:
Base-Base interactions energy: -371.972
where: short stacking energy: -171.669
Base-Backbone interact. energy: -0.614
local terms energy: -192.247401
where:
bonds (distance) C4'-P energy: -36.619
bonds (distance) P-C4' energy: -36.184
flat angles C4'-P-C4' energy: -35.715
flat angles P-C4'-P energy: -30.813
tors. eta vs tors. theta energy: -52.918
Dist. restrs. and SS energy: 4.492 (S_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: 193
Temperature: 1.000000
Total energy: -544.055966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.055966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.699977 (E_RNA)
where:
Base-Base interactions energy: -369.176
where: short stacking energy: -160.762
Base-Backbone interact. energy: -0.020
local terms energy: -182.445646
where:
bonds (distance) C4'-P energy: -32.954
bonds (distance) P-C4' energy: -33.072
flat angles C4'-P-C4' energy: -39.800
flat angles P-C4'-P energy: -25.454
tors. eta vs tors. theta energy: -51.164
Dist. restrs. and SS energy: 6.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -488.865546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.865546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.600593 (E_RNA)
where:
Base-Base interactions energy: -327.328
where: short stacking energy: -140.820
Base-Backbone interact. energy: -0.992
local terms energy: -167.280446
where:
bonds (distance) C4'-P energy: -31.164
bonds (distance) P-C4' energy: -35.540
flat angles C4'-P-C4' energy: -34.730
flat angles P-C4'-P energy: -18.236
tors. eta vs tors. theta energy: -47.611
Dist. restrs. and SS energy: 6.735 (S_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: 193
Temperature: 1.100000
Total energy: -429.592336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.592336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.431683 (E_RNA)
where:
Base-Base interactions energy: -291.396
where: short stacking energy: -118.726
Base-Backbone interact. energy: -0.784
local terms energy: -144.251782
where:
bonds (distance) C4'-P energy: -22.727
bonds (distance) P-C4' energy: -32.927
flat angles C4'-P-C4' energy: -36.176
flat angles P-C4'-P energy: -17.082
tors. eta vs tors. theta energy: -35.339
Dist. restrs. and SS energy: 6.839 (S_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: 193
Temperature: 1.150000
Total energy: -472.246033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.246033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.677595 (E_RNA)
where:
Base-Base interactions energy: -320.740
where: short stacking energy: -145.341
Base-Backbone interact. energy: -0.557
local terms energy: -157.380456
where:
bonds (distance) C4'-P energy: -22.632
bonds (distance) P-C4' energy: -27.809
flat angles C4'-P-C4' energy: -37.838
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -47.754
Dist. restrs. and SS energy: 6.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -410.217712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.217712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.237587 (E_RNA)
where:
Base-Base interactions energy: -294.600
where: short stacking energy: -122.554
Base-Backbone interact. energy: -0.233
local terms energy: -121.463980
where:
bonds (distance) C4'-P energy: -22.423
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -17.833
tors. eta vs tors. theta energy: -30.268
Dist. restrs. and SS energy: 6.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -327.418652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.418652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.770978 (E_RNA)
where:
Base-Base interactions energy: -203.941
where: short stacking energy: -91.498
Base-Backbone interact. energy: -0.408
local terms energy: -130.282105
where:
bonds (distance) C4'-P energy: -33.063
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -13.517
tors. eta vs tors. theta energy: -23.539
Dist. restrs. and SS energy: 6.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -260.091652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.091652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.016801 (E_RNA)
where:
Base-Base interactions energy: -151.380
where: short stacking energy: -78.709
Base-Backbone interact. energy: 0.366
local terms energy: -116.003314
where:
bonds (distance) C4'-P energy: -37.576
bonds (distance) P-C4' energy: -19.779
flat angles C4'-P-C4' energy: -28.280
flat angles P-C4'-P energy: -16.232
tors. eta vs tors. theta energy: -14.137
Dist. restrs. and SS energy: 6.925 (S_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: 193
Temperature: 1.350000
Total energy: -349.331425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.331425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.940814 (E_RNA)
where:
Base-Base interactions energy: -221.229
where: short stacking energy: -104.101
Base-Backbone interact. energy: -0.702
local terms energy: -135.009899
where:
bonds (distance) C4'-P energy: -32.536
bonds (distance) P-C4' energy: -22.146
flat angles C4'-P-C4' energy: -28.889
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -28.356
Dist. restrs. and SS energy: 7.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -578.568407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.568407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.725632 (E_RNA)
where:
Base-Base interactions energy: -388.622
where: short stacking energy: -169.063
Base-Backbone interact. energy: 0.789
local terms energy: -195.893193
where:
bonds (distance) C4'-P energy: -29.626
bonds (distance) P-C4' energy: -38.684
flat angles C4'-P-C4' energy: -39.937
flat angles P-C4'-P energy: -30.244
tors. eta vs tors. theta energy: -57.402
Dist. restrs. and SS energy: 5.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -564.121410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.121410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.202585 (E_RNA)
where:
Base-Base interactions energy: -390.786
where: short stacking energy: -185.963
Base-Backbone interact. energy: -0.047
local terms energy: -180.369469
where:
bonds (distance) C4'-P energy: -33.680
bonds (distance) P-C4' energy: -30.301
flat angles C4'-P-C4' energy: -38.302
flat angles P-C4'-P energy: -24.237
tors. eta vs tors. theta energy: -53.849
Dist. restrs. and SS energy: 7.081 (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: 2
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -552.699271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.699271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.932683 (E_RNA)
where:
Base-Base interactions energy: -388.732
where: short stacking energy: -168.055
Base-Backbone interact. energy: -0.074
local terms energy: -170.716706
where:
bonds (distance) C4'-P energy: -25.254
bonds (distance) P-C4' energy: -33.663
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -55.122
Dist. restrs. and SS energy: 6.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -481.573700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.573700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.221073 (E_RNA)
where:
Base-Base interactions energy: -314.482
where: short stacking energy: -144.501
Base-Backbone interact. energy: -0.096
local terms energy: -172.643113
where:
bonds (distance) C4'-P energy: -31.838
bonds (distance) P-C4' energy: -39.179
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -24.624
tors. eta vs tors. theta energy: -44.201
Dist. restrs. and SS energy: 5.647 (S_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: 194
Temperature: 1.100000
Total energy: -475.200144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.200144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.388940 (E_RNA)
where:
Base-Base interactions energy: -328.541
where: short stacking energy: -141.545
Base-Backbone interact. energy: -1.375
local terms energy: -151.472847
where:
bonds (distance) C4'-P energy: -23.755
bonds (distance) P-C4' energy: -32.173
flat angles C4'-P-C4' energy: -35.291
flat angles P-C4'-P energy: -18.360
tors. eta vs tors. theta energy: -41.894
Dist. restrs. and SS energy: 6.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -411.102077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.102077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.008925 (E_RNA)
where:
Base-Base interactions energy: -266.869
where: short stacking energy: -111.045
Base-Backbone interact. energy: -0.246
local terms energy: -149.893933
where:
bonds (distance) C4'-P energy: -29.234
bonds (distance) P-C4' energy: -38.353
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -34.017
Dist. restrs. and SS energy: 5.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -414.931235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.931235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.982334 (E_RNA)
where:
Base-Base interactions energy: -259.457
where: short stacking energy: -122.321
Base-Backbone interact. energy: -0.924
local terms energy: -160.601953
where:
bonds (distance) C4'-P energy: -33.219
bonds (distance) P-C4' energy: -26.079
flat angles C4'-P-C4' energy: -35.850
flat angles P-C4'-P energy: -29.273
tors. eta vs tors. theta energy: -36.181
Dist. restrs. and SS energy: 6.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -361.194066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.194066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.850036 (E_RNA)
where:
Base-Base interactions energy: -214.234
where: short stacking energy: -112.574
Base-Backbone interact. energy: -1.789
local terms energy: -151.827213
where:
bonds (distance) C4'-P energy: -33.337
bonds (distance) P-C4' energy: -34.871
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -23.937
tors. eta vs tors. theta energy: -29.111
Dist. restrs. and SS energy: 6.656 (S_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: 194
Temperature: 1.300000
Total energy: -328.868403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.868403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.811367 (E_RNA)
where:
Base-Base interactions energy: -224.759
where: short stacking energy: -89.784
Base-Backbone interact. energy: 1.578
local terms energy: -115.329062
where:
bonds (distance) C4'-P energy: -18.893
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -13.578
tors. eta vs tors. theta energy: -21.174
Dist. restrs. and SS energy: 7.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -249.913229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.913229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.556916 (E_RNA)
where:
Base-Base interactions energy: -147.812
where: short stacking energy: -70.465
Base-Backbone interact. energy: 2.847
local terms energy: -110.591643
where:
bonds (distance) C4'-P energy: -28.812
bonds (distance) P-C4' energy: -30.085
flat angles C4'-P-C4' energy: -32.777
flat angles P-C4'-P energy: -5.097
tors. eta vs tors. theta energy: -13.820
Dist. restrs. and SS energy: 5.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -574.987711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.987711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.205979 (E_RNA)
where:
Base-Base interactions energy: -392.856
where: short stacking energy: -166.463
Base-Backbone interact. energy: -1.256
local terms energy: -187.093321
where:
bonds (distance) C4'-P energy: -41.018
bonds (distance) P-C4' energy: -33.950
flat angles C4'-P-C4' energy: -36.786
flat angles P-C4'-P energy: -22.513
tors. eta vs tors. theta energy: -52.826
Dist. restrs. and SS energy: 6.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -565.359135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.359135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.207925 (E_RNA)
where:
Base-Base interactions energy: -393.609
where: short stacking energy: -167.354
Base-Backbone interact. energy: -0.131
local terms energy: -177.884642
where:
bonds (distance) C4'-P energy: -30.952
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -38.807
flat angles P-C4'-P energy: -28.040
tors. eta vs tors. theta energy: -53.770
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -573.253385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.253385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.328869 (E_RNA)
where:
Base-Base interactions energy: -395.166
where: short stacking energy: -179.409
Base-Backbone interact. energy: 0.462
local terms energy: -184.624578
where:
bonds (distance) C4'-P energy: -28.667
bonds (distance) P-C4' energy: -34.117
flat angles C4'-P-C4' energy: -39.692
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -58.688
Dist. restrs. and SS energy: 6.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -475.021958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.021958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.176017 (E_RNA)
where:
Base-Base interactions energy: -319.359
where: short stacking energy: -145.447
Base-Backbone interact. energy: -0.049
local terms energy: -161.768204
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -37.702
flat angles C4'-P-C4' energy: -25.271
flat angles P-C4'-P energy: -25.028
tors. eta vs tors. theta energy: -48.808
Dist. restrs. and SS energy: 6.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -457.682106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.682106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.171448 (E_RNA)
where:
Base-Base interactions energy: -307.376
where: short stacking energy: -133.871
Base-Backbone interact. energy: -0.336
local terms energy: -155.459519
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -33.780
flat angles C4'-P-C4' energy: -37.181
flat angles P-C4'-P energy: -23.291
tors. eta vs tors. theta energy: -33.959
Dist. restrs. and SS energy: 5.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -448.613314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.613314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.454612 (E_RNA)
where:
Base-Base interactions energy: -298.105
where: short stacking energy: -149.367
Base-Backbone interact. energy: -0.987
local terms energy: -155.362120
where:
bonds (distance) C4'-P energy: -29.672
bonds (distance) P-C4' energy: -31.002
flat angles C4'-P-C4' energy: -32.866
flat angles P-C4'-P energy: -13.754
tors. eta vs tors. theta energy: -48.069
Dist. restrs. and SS energy: 5.841 (S_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: 195
Temperature: 1.200000
Total energy: -413.502853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.502853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.006851 (E_RNA)
where:
Base-Base interactions energy: -289.910
where: short stacking energy: -138.194
Base-Backbone interact. energy: -0.728
local terms energy: -127.368894
where:
bonds (distance) C4'-P energy: -23.437
bonds (distance) P-C4' energy: -16.337
flat angles C4'-P-C4' energy: -25.528
flat angles P-C4'-P energy: -20.050
tors. eta vs tors. theta energy: -42.017
Dist. restrs. and SS energy: 4.504 (S_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: 195
Temperature: 1.250000
Total energy: -337.082290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.082290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.181277 (E_RNA)
where:
Base-Base interactions energy: -218.165
where: short stacking energy: -99.606
Base-Backbone interact. energy: -1.147
local terms energy: -122.869311
where:
bonds (distance) C4'-P energy: -29.841
bonds (distance) P-C4' energy: -26.131
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -14.451
tors. eta vs tors. theta energy: -18.792
Dist. restrs. and SS energy: 5.099 (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: 195
Temperature: 1.300000
Total energy: -335.805801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.805801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.463337 (E_RNA)
where:
Base-Base interactions energy: -201.847
where: short stacking energy: -93.222
Base-Backbone interact. energy: -0.552
local terms energy: -139.063855
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -35.767
flat angles C4'-P-C4' energy: -32.232
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -23.506
Dist. restrs. and SS energy: 5.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -181.450188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.450188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.768542 (E_RNA)
where:
Base-Base interactions energy: -89.377
where: short stacking energy: -41.234
Base-Backbone interact. energy: -1.867
local terms energy: -94.809953
where:
bonds (distance) C4'-P energy: -20.188
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -24.668
flat angles P-C4'-P energy: -14.981
tors. eta vs tors. theta energy: -5.622
Dist. restrs. and SS energy: 4.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -581.458270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.458270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.743062 (E_RNA)
where:
Base-Base interactions energy: -400.283
where: short stacking energy: -168.762
Base-Backbone interact. energy: -0.441
local terms energy: -187.019041
where:
bonds (distance) C4'-P energy: -37.762
bonds (distance) P-C4' energy: -34.738
flat angles C4'-P-C4' energy: -36.286
flat angles P-C4'-P energy: -26.783
tors. eta vs tors. theta energy: -51.450
Dist. restrs. and SS energy: 6.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -579.013742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.013742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.512875 (E_RNA)
where:
Base-Base interactions energy: -405.642
where: short stacking energy: -176.162
Base-Backbone interact. energy: -0.122
local terms energy: -178.749466
where:
bonds (distance) C4'-P energy: -27.915
bonds (distance) P-C4' energy: -28.866
flat angles C4'-P-C4' energy: -40.158
flat angles P-C4'-P energy: -24.813
tors. eta vs tors. theta energy: -56.997
Dist. restrs. and SS energy: 5.499 (S_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: 196
Temperature: 1.000000
Total energy: -547.969689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.969689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.299188 (E_RNA)
where:
Base-Base interactions energy: -368.299
where: short stacking energy: -168.275
Base-Backbone interact. energy: -0.356
local terms energy: -185.644066
where:
bonds (distance) C4'-P energy: -34.196
bonds (distance) P-C4' energy: -36.387
flat angles C4'-P-C4' energy: -35.770
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -55.517
Dist. restrs. and SS energy: 6.329 (S_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: 196
Temperature: 1.050000
Total energy: -499.352661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.352661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.914363 (E_RNA)
where:
Base-Base interactions energy: -343.781
where: short stacking energy: -169.885
Base-Backbone interact. energy: -0.712
local terms energy: -160.421099
where:
bonds (distance) C4'-P energy: -23.714
bonds (distance) P-C4' energy: -32.247
flat angles C4'-P-C4' energy: -35.812
flat angles P-C4'-P energy: -19.596
tors. eta vs tors. theta energy: -49.053
Dist. restrs. and SS energy: 5.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -504.643120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.643120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.398719 (E_RNA)
where:
Base-Base interactions energy: -346.989
where: short stacking energy: -163.638
Base-Backbone interact. energy: -0.267
local terms energy: -163.142767
where:
bonds (distance) C4'-P energy: -28.935
bonds (distance) P-C4' energy: -25.647
flat angles C4'-P-C4' energy: -39.749
flat angles P-C4'-P energy: -15.382
tors. eta vs tors. theta energy: -53.430
Dist. restrs. and SS energy: 5.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -461.933965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.933965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.540751 (E_RNA)
where:
Base-Base interactions energy: -324.200
where: short stacking energy: -123.039
Base-Backbone interact. energy: -0.594
local terms energy: -142.746955
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -27.466
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -22.498
tors. eta vs tors. theta energy: -36.923
Dist. restrs. and SS energy: 5.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -410.351831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.351831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.765004 (E_RNA)
where:
Base-Base interactions energy: -269.809
where: short stacking energy: -121.366
Base-Backbone interact. energy: -0.419
local terms energy: -145.537687
where:
bonds (distance) C4'-P energy: -32.356
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -31.560
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -32.851
Dist. restrs. and SS energy: 5.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -298.731152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.731152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.818286 (E_RNA)
where:
Base-Base interactions energy: -181.630
where: short stacking energy: -98.455
Base-Backbone interact. energy: 2.854
local terms energy: -127.042852
where:
bonds (distance) C4'-P energy: -33.640
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -16.186
tors. eta vs tors. theta energy: -19.613
Dist. restrs. and SS energy: 7.087 (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: 9
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -359.359851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.359851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.584715 (E_RNA)
where:
Base-Base interactions energy: -247.070
where: short stacking energy: -99.169
Base-Backbone interact. energy: -0.927
local terms energy: -121.588351
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -33.351
flat angles C4'-P-C4' energy: -26.266
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -20.283
Dist. restrs. and SS energy: 10.225 (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: 5
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -185.250874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.250874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.843736 (E_RNA)
where:
Base-Base interactions energy: -98.420
where: short stacking energy: -46.915
Base-Backbone interact. energy: -0.630
local terms energy: -90.215041
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -23.266
flat angles P-C4'-P energy: -16.542
tors. eta vs tors. theta energy: -4.969
Dist. restrs. and SS energy: 3.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -582.147058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.147058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.696469 (E_RNA)
where:
Base-Base interactions energy: -396.460
where: short stacking energy: -176.765
Base-Backbone interact. energy: -0.395
local terms energy: -190.841524
where:
bonds (distance) C4'-P energy: -37.810
bonds (distance) P-C4' energy: -32.578
flat angles C4'-P-C4' energy: -37.430
flat angles P-C4'-P energy: -29.068
tors. eta vs tors. theta energy: -53.956
Dist. restrs. and SS energy: 5.549 (S_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: 197
Temperature: 0.950000
Total energy: -555.549099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.549099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.742645 (E_RNA)
where:
Base-Base interactions energy: -376.557
where: short stacking energy: -167.063
Base-Backbone interact. energy: -0.010
local terms energy: -185.176231
where:
bonds (distance) C4'-P energy: -30.255
bonds (distance) P-C4' energy: -33.875
flat angles C4'-P-C4' energy: -39.639
flat angles P-C4'-P energy: -29.872
tors. eta vs tors. theta energy: -51.534
Dist. restrs. and SS energy: 6.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -566.328361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.328361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.761790 (E_RNA)
where:
Base-Base interactions energy: -387.626
where: short stacking energy: -168.632
Base-Backbone interact. energy: -1.176
local terms energy: -182.959877
where:
bonds (distance) C4'-P energy: -34.024
bonds (distance) P-C4' energy: -32.044
flat angles C4'-P-C4' energy: -36.326
flat angles P-C4'-P energy: -25.153
tors. eta vs tors. theta energy: -55.414
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -535.597884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.597884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.342066 (E_RNA)
where:
Base-Base interactions energy: -363.093
where: short stacking energy: -152.874
Base-Backbone interact. energy: 0.394
local terms energy: -177.642561
where:
bonds (distance) C4'-P energy: -32.290
bonds (distance) P-C4' energy: -33.063
flat angles C4'-P-C4' energy: -35.152
flat angles P-C4'-P energy: -26.542
tors. eta vs tors. theta energy: -50.595
Dist. restrs. and SS energy: 4.744 (S_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: 197
Temperature: 1.100000
Total energy: -487.037088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.037088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.440366 (E_RNA)
where:
Base-Base interactions energy: -317.886
where: short stacking energy: -139.668
Base-Backbone interact. energy: -0.263
local terms energy: -175.291339
where:
bonds (distance) C4'-P energy: -33.358
bonds (distance) P-C4' energy: -35.177
flat angles C4'-P-C4' energy: -35.536
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -45.829
Dist. restrs. and SS energy: 6.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -482.158183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.158183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.238006 (E_RNA)
where:
Base-Base interactions energy: -335.900
where: short stacking energy: -148.576
Base-Backbone interact. energy: -0.280
local terms energy: -152.058456
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -29.185
flat angles C4'-P-C4' energy: -39.506
flat angles P-C4'-P energy: -10.442
tors. eta vs tors. theta energy: -44.044
Dist. restrs. and SS energy: 6.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -422.137606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.137606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.464299 (E_RNA)
where:
Base-Base interactions energy: -271.400
where: short stacking energy: -135.411
Base-Backbone interact. energy: -0.245
local terms energy: -156.820171
where:
bonds (distance) C4'-P energy: -32.690
bonds (distance) P-C4' energy: -26.138
flat angles C4'-P-C4' energy: -38.655
flat angles P-C4'-P energy: -24.600
tors. eta vs tors. theta energy: -34.736
Dist. restrs. and SS energy: 6.327 (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: 1
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -339.805212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.805212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.237217 (E_RNA)
where:
Base-Base interactions energy: -230.772
where: short stacking energy: -103.964
Base-Backbone interact. energy: -0.837
local terms energy: -114.141222
where:
bonds (distance) C4'-P energy: -12.061
bonds (distance) P-C4' energy: -24.430
flat angles C4'-P-C4' energy: -28.053
flat angles P-C4'-P energy: -24.853
tors. eta vs tors. theta energy: -24.745
Dist. restrs. and SS energy: 5.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -342.711944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.711944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.017870 (E_RNA)
where:
Base-Base interactions energy: -226.213
where: short stacking energy: -105.051
Base-Backbone interact. energy: -0.369
local terms energy: -122.435349
where:
bonds (distance) C4'-P energy: -26.120
bonds (distance) P-C4' energy: -25.105
flat angles C4'-P-C4' energy: -22.125
flat angles P-C4'-P energy: -22.558
tors. eta vs tors. theta energy: -26.527
Dist. restrs. and SS energy: 6.306 (S_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: 197
Temperature: 1.350000
Total energy: -193.443605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.443605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.447594 (E_RNA)
where:
Base-Base interactions energy: -103.968
where: short stacking energy: -53.437
Base-Backbone interact. energy: -0.767
local terms energy: -99.712469
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -27.928
flat angles P-C4'-P energy: -17.727
tors. eta vs tors. theta energy: -0.456
Dist. restrs. and SS energy: 11.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -586.505101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.505101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.971145 (E_RNA)
where:
Base-Base interactions energy: -404.645
where: short stacking energy: -162.662
Base-Backbone interact. energy: -1.657
local terms energy: -185.668333
where:
bonds (distance) C4'-P energy: -34.465
bonds (distance) P-C4' energy: -34.798
flat angles C4'-P-C4' energy: -35.449
flat angles P-C4'-P energy: -29.946
tors. eta vs tors. theta energy: -51.011
Dist. restrs. and SS energy: 5.466 (S_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: 198
Temperature: 0.950000
Total energy: -555.011218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.011218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.540536 (E_RNA)
where:
Base-Base interactions energy: -383.153
where: short stacking energy: -165.260
Base-Backbone interact. energy: -0.716
local terms energy: -175.671485
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -31.071
flat angles C4'-P-C4' energy: -34.927
flat angles P-C4'-P energy: -27.275
tors. eta vs tors. theta energy: -53.789
Dist. restrs. and SS energy: 4.529 (S_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: 198
Temperature: 1.000000
Total energy: -543.509537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.509537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.900395 (E_RNA)
where:
Base-Base interactions energy: -387.525
where: short stacking energy: -177.374
Base-Backbone interact. energy: -0.024
local terms energy: -162.351240
where:
bonds (distance) C4'-P energy: -24.070
bonds (distance) P-C4' energy: -24.714
flat angles C4'-P-C4' energy: -34.801
flat angles P-C4'-P energy: -25.659
tors. eta vs tors. theta energy: -53.108
Dist. restrs. and SS energy: 6.391 (S_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: 198
Temperature: 1.050000
Total energy: -545.515787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.515787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.379075 (E_RNA)
where:
Base-Base interactions energy: -389.525
where: short stacking energy: -165.976
Base-Backbone interact. energy: -0.271
local terms energy: -161.861324
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -19.658
tors. eta vs tors. theta energy: -55.747
Dist. restrs. and SS energy: 5.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -515.168719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.168719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.571828 (E_RNA)
where:
Base-Base interactions energy: -357.308
where: short stacking energy: -142.782
Base-Backbone interact. energy: -0.367
local terms energy: -162.897414
where:
bonds (distance) C4'-P energy: -32.293
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -35.676
flat angles P-C4'-P energy: -21.242
tors. eta vs tors. theta energy: -44.827
Dist. restrs. and SS energy: 5.403 (S_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: 198
Temperature: 1.150000
Total energy: -478.970843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.970843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.652642 (E_RNA)
where:
Base-Base interactions energy: -326.879
where: short stacking energy: -145.899
Base-Backbone interact. energy: -0.989
local terms energy: -156.784282
where:
bonds (distance) C4'-P energy: -32.590
bonds (distance) P-C4' energy: -30.021
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -14.234
tors. eta vs tors. theta energy: -47.356
Dist. restrs. and SS energy: 5.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -404.816430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.816430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.011418 (E_RNA)
where:
Base-Base interactions energy: -256.737
where: short stacking energy: -112.599
Base-Backbone interact. energy: -0.026
local terms energy: -155.248171
where:
bonds (distance) C4'-P energy: -29.501
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -32.733
flat angles P-C4'-P energy: -27.669
tors. eta vs tors. theta energy: -36.471
Dist. restrs. and SS energy: 7.195 (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: 198
Temperature: 1.250000
Total energy: -343.632368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.632368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.126525 (E_RNA)
where:
Base-Base interactions energy: -229.448
where: short stacking energy: -91.524
Base-Backbone interact. energy: -0.593
local terms energy: -118.086148
where:
bonds (distance) C4'-P energy: -14.690
bonds (distance) P-C4' energy: -32.067
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -24.135
tors. eta vs tors. theta energy: -20.647
Dist. restrs. and SS energy: 4.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -342.325840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.325840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.264924 (E_RNA)
where:
Base-Base interactions energy: -224.326
where: short stacking energy: -106.693
Base-Backbone interact. energy: -0.368
local terms energy: -126.570966
where:
bonds (distance) C4'-P energy: -25.843
bonds (distance) P-C4' energy: -28.863
flat angles C4'-P-C4' energy: -27.691
flat angles P-C4'-P energy: -16.726
tors. eta vs tors. theta energy: -27.448
Dist. restrs. and SS energy: 8.939 (S_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: 198
Temperature: 1.350000
Total energy: -216.133944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.133944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.500447 (E_RNA)
where:
Base-Base interactions energy: -124.700
where: short stacking energy: -71.939
Base-Backbone interact. energy: -0.840
local terms energy: -103.960975
where:
bonds (distance) C4'-P energy: -33.111
bonds (distance) P-C4' energy: -21.712
flat angles C4'-P-C4' energy: -28.223
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -1.804
Dist. restrs. and SS energy: 13.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -574.272626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.272626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.596280 (E_RNA)
where:
Base-Base interactions energy: -397.677
where: short stacking energy: -172.535
Base-Backbone interact. energy: -0.129
local terms energy: -182.790459
where:
bonds (distance) C4'-P energy: -33.957
bonds (distance) P-C4' energy: -36.682
flat angles C4'-P-C4' energy: -38.407
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -50.264
Dist. restrs. and SS energy: 6.324 (S_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: 199
Temperature: 0.950000
Total energy: -549.453988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.453988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.362552 (E_RNA)
where:
Base-Base interactions energy: -375.711
where: short stacking energy: -166.842
Base-Backbone interact. energy: -0.569
local terms energy: -179.082786
where:
bonds (distance) C4'-P energy: -36.519
bonds (distance) P-C4' energy: -29.625
flat angles C4'-P-C4' energy: -37.274
flat angles P-C4'-P energy: -20.979
tors. eta vs tors. theta energy: -54.686
Dist. restrs. and SS energy: 5.909 (S_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: 199
Temperature: 1.000000
Total energy: -546.269511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.269511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.892871 (E_RNA)
where:
Base-Base interactions energy: -368.213
where: short stacking energy: -164.651
Base-Backbone interact. energy: -0.264
local terms energy: -183.586918
where:
bonds (distance) C4'-P energy: -26.402
bonds (distance) P-C4' energy: -37.530
flat angles C4'-P-C4' energy: -36.939
flat angles P-C4'-P energy: -27.689
tors. eta vs tors. theta energy: -55.026
Dist. restrs. and SS energy: 5.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -544.679931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.679931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.860672 (E_RNA)
where:
Base-Base interactions energy: -380.412
where: short stacking energy: -161.074
Base-Backbone interact. energy: 0.605
local terms energy: -170.315739
where:
bonds (distance) C4'-P energy: -31.792
bonds (distance) P-C4' energy: -26.144
flat angles C4'-P-C4' energy: -34.833
flat angles P-C4'-P energy: -19.674
tors. eta vs tors. theta energy: -57.872
Dist. restrs. and SS energy: 5.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -496.194396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.194396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.667037 (E_RNA)
where:
Base-Base interactions energy: -346.868
where: short stacking energy: -158.342
Base-Backbone interact. energy: -0.043
local terms energy: -154.755480
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -29.378
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -15.894
tors. eta vs tors. theta energy: -50.024
Dist. restrs. and SS energy: 5.473 (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: 8
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -460.079320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.079320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.821143 (E_RNA)
where:
Base-Base interactions energy: -319.290
where: short stacking energy: -135.778
Base-Backbone interact. energy: 1.894
local terms energy: -149.600011
where:
bonds (distance) C4'-P energy: -21.306
bonds (distance) P-C4' energy: -33.957
flat angles C4'-P-C4' energy: -31.449
flat angles P-C4'-P energy: -18.206
tors. eta vs tors. theta energy: -44.681
Dist. restrs. and SS energy: 5.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -413.847783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.847783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.332699 (E_RNA)
where:
Base-Base interactions energy: -280.582
where: short stacking energy: -125.034
Base-Backbone interact. energy: -1.118
local terms energy: -138.633049
where:
bonds (distance) C4'-P energy: -27.086
bonds (distance) P-C4' energy: -27.636
flat angles C4'-P-C4' energy: -31.754
flat angles P-C4'-P energy: -18.275
tors. eta vs tors. theta energy: -33.882
Dist. restrs. and SS energy: 6.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -386.130529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.130529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.004650 (E_RNA)
where:
Base-Base interactions energy: -255.710
where: short stacking energy: -114.248
Base-Backbone interact. energy: 0.577
local terms energy: -138.871468
where:
bonds (distance) C4'-P energy: -33.676
bonds (distance) P-C4' energy: -22.568
flat angles C4'-P-C4' energy: -34.467
flat angles P-C4'-P energy: -15.128
tors. eta vs tors. theta energy: -33.031
Dist. restrs. and SS energy: 7.874 (S_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: 199
Temperature: 1.300000
Total energy: -297.474620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.474620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.303257 (E_RNA)
where:
Base-Base interactions energy: -185.137
where: short stacking energy: -84.254
Base-Backbone interact. energy: -1.053
local terms energy: -118.112496
where:
bonds (distance) C4'-P energy: -29.935
bonds (distance) P-C4' energy: -29.615
flat angles C4'-P-C4' energy: -26.449
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -19.517
Dist. restrs. and SS energy: 6.829 (S_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: 199
Temperature: 1.350000
Total energy: -224.127881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.127881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.805759 (E_RNA)
where:
Base-Base interactions energy: -127.874
where: short stacking energy: -66.730
Base-Backbone interact. energy: -3.300
local terms energy: -100.632074
where:
bonds (distance) C4'-P energy: -20.368
bonds (distance) P-C4' energy: -30.253
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -8.899
tors. eta vs tors. theta energy: -7.818
Dist. restrs. and SS energy: 7.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -578.334451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.334451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.600593 (E_RNA)
where:
Base-Base interactions energy: -404.444
where: short stacking energy: -177.000
Base-Backbone interact. energy: 0.388
local terms energy: -180.545122
where:
bonds (distance) C4'-P energy: -36.040
bonds (distance) P-C4' energy: -25.283
flat angles C4'-P-C4' energy: -38.179
flat angles P-C4'-P energy: -25.307
tors. eta vs tors. theta energy: -55.736
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -547.846983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.846983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.008113 (E_RNA)
where:
Base-Base interactions energy: -370.606
where: short stacking energy: -162.997
Base-Backbone interact. energy: -0.609
local terms energy: -182.793095
where:
bonds (distance) C4'-P energy: -32.141
bonds (distance) P-C4' energy: -34.812
flat angles C4'-P-C4' energy: -36.187
flat angles P-C4'-P energy: -30.282
tors. eta vs tors. theta energy: -49.372
Dist. restrs. and SS energy: 6.161 (S_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: 200
Temperature: 1.000000
Total energy: -558.892817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.892817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.171968 (E_RNA)
where:
Base-Base interactions energy: -391.652
where: short stacking energy: -163.605
Base-Backbone interact. energy: -0.022
local terms energy: -173.891004
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -34.738
flat angles P-C4'-P energy: -28.374
tors. eta vs tors. theta energy: -55.091
Dist. restrs. and SS energy: 6.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -525.320814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.320814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.324617 (E_RNA)
where:
Base-Base interactions energy: -360.492
where: short stacking energy: -168.680
Base-Backbone interact. energy: -0.127
local terms energy: -170.706103
where:
bonds (distance) C4'-P energy: -30.264
bonds (distance) P-C4' energy: -31.654
flat angles C4'-P-C4' energy: -37.163
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -52.104
Dist. restrs. and SS energy: 6.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -506.061536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.061536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.911161 (E_RNA)
where:
Base-Base interactions energy: -340.042
where: short stacking energy: -150.806
Base-Backbone interact. energy: -0.393
local terms energy: -171.476250
where:
bonds (distance) C4'-P energy: -30.510
bonds (distance) P-C4' energy: -31.895
flat angles C4'-P-C4' energy: -43.080
flat angles P-C4'-P energy: -18.465
tors. eta vs tors. theta energy: -47.528
Dist. restrs. and SS energy: 5.850 (S_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: 200
Temperature: 1.150000
Total energy: -465.306565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.306565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.942350 (E_RNA)
where:
Base-Base interactions energy: -312.818
where: short stacking energy: -137.931
Base-Backbone interact. energy: -1.025
local terms energy: -157.099397
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -31.559
flat angles C4'-P-C4' energy: -36.003
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -39.820
Dist. restrs. and SS energy: 5.636 (S_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: 200
Temperature: 1.200000
Total energy: -415.564186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.564186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.825650 (E_RNA)
where:
Base-Base interactions energy: -285.142
where: short stacking energy: -127.232
Base-Backbone interact. energy: -0.665
local terms energy: -136.019427
where:
bonds (distance) C4'-P energy: -26.150
bonds (distance) P-C4' energy: -32.476
flat angles C4'-P-C4' energy: -27.577
flat angles P-C4'-P energy: -15.216
tors. eta vs tors. theta energy: -34.600
Dist. restrs. and SS energy: 6.261 (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: 9
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -423.675015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.675015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.325098 (E_RNA)
where:
Base-Base interactions energy: -287.273
where: short stacking energy: -113.804
Base-Backbone interact. energy: -0.139
local terms energy: -141.912390
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -28.594
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -36.766
Dist. restrs. and SS energy: 5.650 (S_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: 200
Temperature: 1.300000
Total energy: -291.668001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.668001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.160412 (E_RNA)
where:
Base-Base interactions energy: -180.608
where: short stacking energy: -86.194
Base-Backbone interact. energy: -1.030
local terms energy: -115.522484
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -32.242
flat angles C4'-P-C4' energy: -32.549
flat angles P-C4'-P energy: -9.593
tors. eta vs tors. theta energy: -16.057
Dist. restrs. and SS energy: 5.492 (S_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: 200
Temperature: 1.350000
Total energy: -198.347495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.347495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.426937 (E_RNA)
where:
Base-Base interactions energy: -107.584
where: short stacking energy: -58.245
Base-Backbone interact. energy: -2.133
local terms energy: -99.709980
where:
bonds (distance) C4'-P energy: -28.088
bonds (distance) P-C4' energy: -26.312
flat angles C4'-P-C4' energy: -21.384
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -1.185
Dist. restrs. and SS energy: 11.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -580.238474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.238474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.134632 (E_RNA)
where:
Base-Base interactions energy: -390.862
where: short stacking energy: -169.553
Base-Backbone interact. energy: -0.139
local terms energy: -195.133094
where:
bonds (distance) C4'-P energy: -34.086
bonds (distance) P-C4' energy: -33.527
flat angles C4'-P-C4' energy: -38.581
flat angles P-C4'-P energy: -28.591
tors. eta vs tors. theta energy: -60.348
Dist. restrs. and SS energy: 5.896 (S_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: 201
Temperature: 0.950000
Total energy: -557.370477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.370477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.750902 (E_RNA)
where:
Base-Base interactions energy: -380.060
where: short stacking energy: -159.539
Base-Backbone interact. energy: -0.008
local terms energy: -183.313325
where:
bonds (distance) C4'-P energy: -34.398
bonds (distance) P-C4' energy: -40.348
flat angles C4'-P-C4' energy: -31.152
flat angles P-C4'-P energy: -26.026
tors. eta vs tors. theta energy: -51.391
Dist. restrs. and SS energy: 5.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -538.927125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.927125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.606545 (E_RNA)
where:
Base-Base interactions energy: -365.149
where: short stacking energy: -161.391
Base-Backbone interact. energy: -0.084
local terms energy: -180.480272
where:
bonds (distance) C4'-P energy: -30.218
bonds (distance) P-C4' energy: -36.549
flat angles C4'-P-C4' energy: -35.333
flat angles P-C4'-P energy: -26.500
tors. eta vs tors. theta energy: -51.880
Dist. restrs. and SS energy: 6.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -523.940478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.940478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.484805 (E_RNA)
where:
Base-Base interactions energy: -355.226
where: short stacking energy: -147.969
Base-Backbone interact. energy: -0.003
local terms energy: -174.255218
where:
bonds (distance) C4'-P energy: -34.299
bonds (distance) P-C4' energy: -33.369
flat angles C4'-P-C4' energy: -32.963
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -49.141
Dist. restrs. and SS energy: 5.544 (S_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: 201
Temperature: 1.100000
Total energy: -510.284565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.284565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.333148 (E_RNA)
where:
Base-Base interactions energy: -351.346
where: short stacking energy: -160.854
Base-Backbone interact. energy: -0.059
local terms energy: -165.625804
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -27.942
tors. eta vs tors. theta energy: -48.945
Dist. restrs. and SS energy: 5.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -473.679662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.679662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.494541 (E_RNA)
where:
Base-Base interactions energy: -334.182
where: short stacking energy: -145.980
Base-Backbone interact. energy: 0.012
local terms energy: -146.324725
where:
bonds (distance) C4'-P energy: -22.392
bonds (distance) P-C4' energy: -25.755
flat angles C4'-P-C4' energy: -32.680
flat angles P-C4'-P energy: -23.233
tors. eta vs tors. theta energy: -42.265
Dist. restrs. and SS energy: 6.815 (S_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: 201
Temperature: 1.200000
Total energy: -417.491113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.491113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.351310 (E_RNA)
where:
Base-Base interactions energy: -291.172
where: short stacking energy: -133.358
Base-Backbone interact. energy: -0.417
local terms energy: -132.762051
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -24.873
flat angles C4'-P-C4' energy: -27.779
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -32.069
Dist. restrs. and SS energy: 6.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -428.315107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.315107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.997100 (E_RNA)
where:
Base-Base interactions energy: -285.788
where: short stacking energy: -135.643
Base-Backbone interact. energy: 1.291
local terms energy: -149.499648
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -33.139
flat angles C4'-P-C4' energy: -23.646
flat angles P-C4'-P energy: -20.036
tors. eta vs tors. theta energy: -45.051
Dist. restrs. and SS energy: 5.682 (S_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: 201
Temperature: 1.300000
Total energy: -295.823941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.823941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.185819 (E_RNA)
where:
Base-Base interactions energy: -181.962
where: short stacking energy: -79.535
Base-Backbone interact. energy: -0.587
local terms energy: -119.629818
where:
bonds (distance) C4'-P energy: -21.986
bonds (distance) P-C4' energy: -37.172
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -12.719
tors. eta vs tors. theta energy: -17.826
Dist. restrs. and SS energy: 5.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -199.277724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.277724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.377095 (E_RNA)
where:
Base-Base interactions energy: -127.038
where: short stacking energy: -49.859
Base-Backbone interact. energy: 0.635
local terms energy: -80.974840
where:
bonds (distance) C4'-P energy: -29.805
bonds (distance) P-C4' energy: -21.853
flat angles C4'-P-C4' energy: -25.555
flat angles P-C4'-P energy: -10.272
tors. eta vs tors. theta energy: 6.511
Dist. restrs. and SS energy: 8.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -572.328226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.328226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.406292 (E_RNA)
where:
Base-Base interactions energy: -380.517
where: short stacking energy: -177.596
Base-Backbone interact. energy: -0.418
local terms energy: -196.865833
where:
bonds (distance) C4'-P energy: -36.000
bonds (distance) P-C4' energy: -33.770
flat angles C4'-P-C4' energy: -40.539
flat angles P-C4'-P energy: -30.869
tors. eta vs tors. theta energy: -55.687
Dist. restrs. and SS energy: 5.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -571.396237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.396237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.029665 (E_RNA)
where:
Base-Base interactions energy: -388.393
where: short stacking energy: -168.637
Base-Backbone interact. energy: -0.093
local terms energy: -188.544405
where:
bonds (distance) C4'-P energy: -38.336
bonds (distance) P-C4' energy: -32.925
flat angles C4'-P-C4' energy: -38.038
flat angles P-C4'-P energy: -28.328
tors. eta vs tors. theta energy: -50.918
Dist. restrs. and SS energy: 5.633 (S_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: 202
Temperature: 1.000000
Total energy: -549.235607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.235607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.848689 (E_RNA)
where:
Base-Base interactions energy: -382.911
where: short stacking energy: -171.163
Base-Backbone interact. energy: -0.163
local terms energy: -172.774671
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -32.670
flat angles C4'-P-C4' energy: -37.968
flat angles P-C4'-P energy: -23.518
tors. eta vs tors. theta energy: -53.505
Dist. restrs. and SS energy: 6.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -533.709533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.709533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.319727 (E_RNA)
where:
Base-Base interactions energy: -371.892
where: short stacking energy: -156.822
Base-Backbone interact. energy: 0.454
local terms energy: -167.881453
where:
bonds (distance) C4'-P energy: -32.702
bonds (distance) P-C4' energy: -29.317
flat angles C4'-P-C4' energy: -35.034
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -46.939
Dist. restrs. and SS energy: 5.610 (S_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: 202
Temperature: 1.100000
Total energy: -503.406853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.406853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.886067 (E_RNA)
where:
Base-Base interactions energy: -336.442
where: short stacking energy: -154.358
Base-Backbone interact. energy: -1.024
local terms energy: -171.419874
where:
bonds (distance) C4'-P energy: -30.147
bonds (distance) P-C4' energy: -37.281
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -45.054
Dist. restrs. and SS energy: 5.479 (S_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: 202
Temperature: 1.150000
Total energy: -466.371366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.371366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.502475 (E_RNA)
where:
Base-Base interactions energy: -316.701
where: short stacking energy: -136.806
Base-Backbone interact. energy: -0.057
local terms energy: -155.744075
where:
bonds (distance) C4'-P energy: -31.494
bonds (distance) P-C4' energy: -28.233
flat angles C4'-P-C4' energy: -35.882
flat angles P-C4'-P energy: -22.542
tors. eta vs tors. theta energy: -37.594
Dist. restrs. and SS energy: 6.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -455.456051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.456051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.038505 (E_RNA)
where:
Base-Base interactions energy: -307.810
where: short stacking energy: -131.630
Base-Backbone interact. energy: -0.222
local terms energy: -153.006273
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -33.993
flat angles C4'-P-C4' energy: -29.959
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -41.453
Dist. restrs. and SS energy: 5.582 (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: 202
Temperature: 1.250000
Total energy: -422.430159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.430159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.545761 (E_RNA)
where:
Base-Base interactions energy: -277.154
where: short stacking energy: -121.746
Base-Backbone interact. energy: 0.443
local terms energy: -151.834632
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -32.851
flat angles C4'-P-C4' energy: -35.141
flat angles P-C4'-P energy: -23.361
tors. eta vs tors. theta energy: -34.788
Dist. restrs. and SS energy: 6.116 (S_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: 202
Temperature: 1.300000
Total energy: -289.508393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.508393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.861697 (E_RNA)
where:
Base-Base interactions energy: -180.729
where: short stacking energy: -75.908
Base-Backbone interact. energy: 0.546
local terms energy: -116.679257
where:
bonds (distance) C4'-P energy: -25.753
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -31.125
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -12.445
Dist. restrs. and SS energy: 7.353 (S_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: 202
Temperature: 1.350000
Total energy: -223.817472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.817472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.649863 (E_RNA)
where:
Base-Base interactions energy: -114.650
where: short stacking energy: -67.360
Base-Backbone interact. energy: 0.019
local terms energy: -119.018610
where:
bonds (distance) C4'-P energy: -31.655
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -28.144
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -5.555
Dist. restrs. and SS energy: 9.832 (S_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: 203
Temperature: 0.900000
Total energy: -570.980659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.980659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.551526 (E_RNA)
where:
Base-Base interactions energy: -385.429
where: short stacking energy: -178.047
Base-Backbone interact. energy: -0.251
local terms energy: -191.870764
where:
bonds (distance) C4'-P energy: -33.095
bonds (distance) P-C4' energy: -34.611
flat angles C4'-P-C4' energy: -35.810
flat angles P-C4'-P energy: -30.343
tors. eta vs tors. theta energy: -58.013
Dist. restrs. and SS energy: 6.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -566.111132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.111132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.439672 (E_RNA)
where:
Base-Base interactions energy: -387.296
where: short stacking energy: -173.912
Base-Backbone interact. energy: -0.007
local terms energy: -185.137384
where:
bonds (distance) C4'-P energy: -35.599
bonds (distance) P-C4' energy: -31.064
flat angles C4'-P-C4' energy: -37.013
flat angles P-C4'-P energy: -29.298
tors. eta vs tors. theta energy: -52.163
Dist. restrs. and SS energy: 6.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -545.314261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.314261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.158897 (E_RNA)
where:
Base-Base interactions energy: -376.201
where: short stacking energy: -167.711
Base-Backbone interact. energy: -0.015
local terms energy: -174.943369
where:
bonds (distance) C4'-P energy: -23.097
bonds (distance) P-C4' energy: -35.505
flat angles C4'-P-C4' energy: -37.216
flat angles P-C4'-P energy: -24.883
tors. eta vs tors. theta energy: -54.242
Dist. restrs. and SS energy: 5.845 (S_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: 203
Temperature: 1.050000
Total energy: -520.962837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.962837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.183850 (E_RNA)
where:
Base-Base interactions energy: -343.827
where: short stacking energy: -153.796
Base-Backbone interact. energy: -1.741
local terms energy: -179.994374
where:
bonds (distance) C4'-P energy: -37.215
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -35.420
flat angles P-C4'-P energy: -28.713
tors. eta vs tors. theta energy: -44.510
Dist. restrs. and SS energy: 4.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -509.655843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.655843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.596119 (E_RNA)
where:
Base-Base interactions energy: -345.548
where: short stacking energy: -161.126
Base-Backbone interact. energy: -0.927
local terms energy: -170.121355
where:
bonds (distance) C4'-P energy: -21.427
bonds (distance) P-C4' energy: -34.196
flat angles C4'-P-C4' energy: -36.670
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -55.410
Dist. restrs. and SS energy: 6.940 (S_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: 203
Temperature: 1.150000
Total energy: -476.424289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.424289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.907291 (E_RNA)
where:
Base-Base interactions energy: -321.655
where: short stacking energy: -132.718
Base-Backbone interact. energy: -1.028
local terms energy: -159.224171
where:
bonds (distance) C4'-P energy: -28.142
bonds (distance) P-C4' energy: -25.873
flat angles C4'-P-C4' energy: -37.776
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -44.967
Dist. restrs. and SS energy: 5.483 (S_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: 203
Temperature: 1.200000
Total energy: -472.707297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.707297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.078710 (E_RNA)
where:
Base-Base interactions energy: -324.448
where: short stacking energy: -132.562
Base-Backbone interact. energy: -0.229
local terms energy: -154.401770
where:
bonds (distance) C4'-P energy: -25.254
bonds (distance) P-C4' energy: -25.207
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -27.570
tors. eta vs tors. theta energy: -44.417
Dist. restrs. and SS energy: 6.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -415.017660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.017660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.390312 (E_RNA)
where:
Base-Base interactions energy: -277.856
where: short stacking energy: -119.853
Base-Backbone interact. energy: -1.132
local terms energy: -142.401994
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -33.611
flat angles C4'-P-C4' energy: -30.495
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -32.000
Dist. restrs. and SS energy: 6.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -318.375711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.375711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.657029 (E_RNA)
where:
Base-Base interactions energy: -199.072
where: short stacking energy: -91.475
Base-Backbone interact. energy: -1.469
local terms energy: -124.116275
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -32.733
flat angles C4'-P-C4' energy: -26.932
flat angles P-C4'-P energy: -17.633
tors. eta vs tors. theta energy: -20.091
Dist. restrs. and SS energy: 6.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -231.355728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.355728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.453977 (E_RNA)
where:
Base-Base interactions energy: -134.575
where: short stacking energy: -62.042
Base-Backbone interact. energy: -0.984
local terms energy: -101.895171
where:
bonds (distance) C4'-P energy: -33.670
bonds (distance) P-C4' energy: -22.314
flat angles C4'-P-C4' energy: -28.011
flat angles P-C4'-P energy: -10.620
tors. eta vs tors. theta energy: -7.281
Dist. restrs. and SS energy: 6.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -573.833010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.833010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.228571 (E_RNA)
where:
Base-Base interactions energy: -386.668
where: short stacking energy: -163.819
Base-Backbone interact. energy: -0.003
local terms energy: -192.557444
where:
bonds (distance) C4'-P energy: -32.690
bonds (distance) P-C4' energy: -37.241
flat angles C4'-P-C4' energy: -37.358
flat angles P-C4'-P energy: -30.168
tors. eta vs tors. theta energy: -55.100
Dist. restrs. and SS energy: 5.396 (S_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: 204
Temperature: 0.950000
Total energy: -563.356047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.356047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.368738 (E_RNA)
where:
Base-Base interactions energy: -390.821
where: short stacking energy: -176.872
Base-Backbone interact. energy: 0.282
local terms energy: -179.783840
where:
bonds (distance) C4'-P energy: -33.572
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -37.465
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -55.691
Dist. restrs. and SS energy: 6.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -554.124166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.124166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.697733 (E_RNA)
where:
Base-Base interactions energy: -377.405
where: short stacking energy: -162.933
Base-Backbone interact. energy: -0.057
local terms energy: -182.235135
where:
bonds (distance) C4'-P energy: -31.697
bonds (distance) P-C4' energy: -34.935
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -27.363
tors. eta vs tors. theta energy: -56.690
Dist. restrs. and SS energy: 5.574 (S_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: 204
Temperature: 1.050000
Total energy: -535.909145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.909145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.348812 (E_RNA)
where:
Base-Base interactions energy: -365.023
where: short stacking energy: -170.044
Base-Backbone interact. energy: 0.303
local terms energy: -178.681966
where:
bonds (distance) C4'-P energy: -30.620
bonds (distance) P-C4' energy: -29.816
flat angles C4'-P-C4' energy: -36.902
flat angles P-C4'-P energy: -27.236
tors. eta vs tors. theta energy: -54.108
Dist. restrs. and SS energy: 5.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -475.163217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.163217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.010327 (E_RNA)
where:
Base-Base interactions energy: -321.062
where: short stacking energy: -136.836
Base-Backbone interact. energy: -0.893
local terms energy: -159.055579
where:
bonds (distance) C4'-P energy: -23.183
bonds (distance) P-C4' energy: -32.488
flat angles C4'-P-C4' energy: -32.966
flat angles P-C4'-P energy: -28.898
tors. eta vs tors. theta energy: -41.520
Dist. restrs. and SS energy: 5.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -492.438976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.438976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.766998 (E_RNA)
where:
Base-Base interactions energy: -345.757
where: short stacking energy: -157.352
Base-Backbone interact. energy: -1.584
local terms energy: -151.426532
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -31.285
flat angles C4'-P-C4' energy: -25.977
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -45.812
Dist. restrs. and SS energy: 6.328 (S_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: 204
Temperature: 1.200000
Total energy: -472.801973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.801973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.553788 (E_RNA)
where:
Base-Base interactions energy: -324.444
where: short stacking energy: -132.179
Base-Backbone interact. energy: -0.539
local terms energy: -152.570997
where:
bonds (distance) C4'-P energy: -34.595
bonds (distance) P-C4' energy: -27.298
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -16.109
tors. eta vs tors. theta energy: -41.020
Dist. restrs. and SS energy: 4.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -408.061102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.061102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.895777 (E_RNA)
where:
Base-Base interactions energy: -272.304
where: short stacking energy: -122.506
Base-Backbone interact. energy: -0.043
local terms energy: -141.548442
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -29.651
flat angles C4'-P-C4' energy: -27.697
flat angles P-C4'-P energy: -26.206
tors. eta vs tors. theta energy: -31.452
Dist. restrs. and SS energy: 5.835 (S_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: 204
Temperature: 1.300000
Total energy: -316.347702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.347702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.866528 (E_RNA)
where:
Base-Base interactions energy: -194.488
where: short stacking energy: -88.837
Base-Backbone interact. energy: 0.422
local terms energy: -127.800812
where:
bonds (distance) C4'-P energy: -28.732
bonds (distance) P-C4' energy: -36.412
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -13.014
tors. eta vs tors. theta energy: -20.232
Dist. restrs. and SS energy: 5.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -203.094049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.094049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.428239 (E_RNA)
where:
Base-Base interactions energy: -116.092
where: short stacking energy: -72.597
Base-Backbone interact. energy: -0.235
local terms energy: -94.256742
where:
bonds (distance) C4'-P energy: -33.102
bonds (distance) P-C4' energy: -23.658
flat angles C4'-P-C4' energy: -12.842
flat angles P-C4'-P energy: -18.195
tors. eta vs tors. theta energy: -6.460
Dist. restrs. and SS energy: 7.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -568.222175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.222175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.974105 (E_RNA)
where:
Base-Base interactions energy: -388.562
where: short stacking energy: -169.887
Base-Backbone interact. energy: 0.185
local terms energy: -185.598001
where:
bonds (distance) C4'-P energy: -33.603
bonds (distance) P-C4' energy: -28.824
flat angles C4'-P-C4' energy: -38.733
flat angles P-C4'-P energy: -29.941
tors. eta vs tors. theta energy: -54.497
Dist. restrs. and SS energy: 5.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -567.335036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.335036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.316393 (E_RNA)
where:
Base-Base interactions energy: -389.885
where: short stacking energy: -182.908
Base-Backbone interact. energy: 1.118
local terms energy: -184.549243
where:
bonds (distance) C4'-P energy: -26.026
bonds (distance) P-C4' energy: -32.796
flat angles C4'-P-C4' energy: -42.021
flat angles P-C4'-P energy: -26.045
tors. eta vs tors. theta energy: -57.661
Dist. restrs. and SS energy: 5.981 (S_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: 205
Temperature: 1.000000
Total energy: -550.277817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.277817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.742826 (E_RNA)
where:
Base-Base interactions energy: -382.563
where: short stacking energy: -164.630
Base-Backbone interact. energy: -0.098
local terms energy: -173.081488
where:
bonds (distance) C4'-P energy: -33.563
bonds (distance) P-C4' energy: -36.627
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -52.248
Dist. restrs. and SS energy: 5.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -519.037771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.037771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.785453 (E_RNA)
where:
Base-Base interactions energy: -351.292
where: short stacking energy: -159.640
Base-Backbone interact. energy: -0.084
local terms energy: -176.262048
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -33.063
flat angles C4'-P-C4' energy: -34.055
flat angles P-C4'-P energy: -26.135
tors. eta vs tors. theta energy: -52.261
Dist. restrs. and SS energy: 6.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -481.732169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.732169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.802324 (E_RNA)
where:
Base-Base interactions energy: -325.852
where: short stacking energy: -152.842
Base-Backbone interact. energy: -0.522
local terms energy: -161.428085
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -30.381
flat angles C4'-P-C4' energy: -36.000
flat angles P-C4'-P energy: -25.107
tors. eta vs tors. theta energy: -41.728
Dist. restrs. and SS energy: 6.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -491.448638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.448638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.766737 (E_RNA)
where:
Base-Base interactions energy: -341.070
where: short stacking energy: -139.093
Base-Backbone interact. energy: -0.107
local terms energy: -155.589359
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -35.407
flat angles P-C4'-P energy: -18.457
tors. eta vs tors. theta energy: -45.036
Dist. restrs. and SS energy: 5.318 (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: 7
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -489.850580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.850580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.418994 (E_RNA)
where:
Base-Base interactions energy: -339.223
where: short stacking energy: -151.933
Base-Backbone interact. energy: -0.789
local terms energy: -157.406264
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -28.893
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -16.667
tors. eta vs tors. theta energy: -53.434
Dist. restrs. and SS energy: 7.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -406.576052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.576052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.820609 (E_RNA)
where:
Base-Base interactions energy: -274.916
where: short stacking energy: -112.525
Base-Backbone interact. energy: -0.668
local terms energy: -137.236193
where:
bonds (distance) C4'-P energy: -26.716
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -27.017
Dist. restrs. and SS energy: 6.245 (S_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: 205
Temperature: 1.300000
Total energy: -335.851863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.851863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.221502 (E_RNA)
where:
Base-Base interactions energy: -211.249
where: short stacking energy: -104.855
Base-Backbone interact. energy: -1.015
local terms energy: -128.957130
where:
bonds (distance) C4'-P energy: -27.339
bonds (distance) P-C4' energy: -32.343
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -8.273
tors. eta vs tors. theta energy: -29.909
Dist. restrs. and SS energy: 5.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -192.669477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.669477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.569122 (E_RNA)
where:
Base-Base interactions energy: -102.827
where: short stacking energy: -58.118
Base-Backbone interact. energy: -1.691
local terms energy: -93.051189
where:
bonds (distance) C4'-P energy: -28.723
bonds (distance) P-C4' energy: -18.280
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -17.257
tors. eta vs tors. theta energy: 0.172
Dist. restrs. and SS energy: 4.900 (S_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: 206
Temperature: 0.900000
Total energy: -580.103383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.103383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.301896 (E_RNA)
where:
Base-Base interactions energy: -396.650
where: short stacking energy: -181.637
Base-Backbone interact. energy: -0.116
local terms energy: -189.536271
where:
bonds (distance) C4'-P energy: -30.785
bonds (distance) P-C4' energy: -37.829
flat angles C4'-P-C4' energy: -38.524
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -58.720
Dist. restrs. and SS energy: 6.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -556.006106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.006106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.991216 (E_RNA)
where:
Base-Base interactions energy: -382.772
where: short stacking energy: -167.395
Base-Backbone interact. energy: -0.292
local terms energy: -178.927355
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -33.673
flat angles C4'-P-C4' energy: -35.995
flat angles P-C4'-P energy: -28.637
tors. eta vs tors. theta energy: -54.058
Dist. restrs. and SS energy: 5.985 (S_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: 206
Temperature: 1.000000
Total energy: -559.987234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.987234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.744636 (E_RNA)
where:
Base-Base interactions energy: -386.912
where: short stacking energy: -163.627
Base-Backbone interact. energy: -0.548
local terms energy: -178.284084
where:
bonds (distance) C4'-P energy: -34.287
bonds (distance) P-C4' energy: -30.648
flat angles C4'-P-C4' energy: -33.679
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -55.026
Dist. restrs. and SS energy: 5.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -535.392072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.392072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.561556 (E_RNA)
where:
Base-Base interactions energy: -361.207
where: short stacking energy: -151.690
Base-Backbone interact. energy: -0.426
local terms energy: -181.354436
where:
bonds (distance) C4'-P energy: -37.161
bonds (distance) P-C4' energy: -38.570
flat angles C4'-P-C4' energy: -33.376
flat angles P-C4'-P energy: -23.031
tors. eta vs tors. theta energy: -49.217
Dist. restrs. and SS energy: 7.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -495.669969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.669969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.071753 (E_RNA)
where:
Base-Base interactions energy: -350.081
where: short stacking energy: -145.533
Base-Backbone interact. energy: -0.468
local terms energy: -152.522089
where:
bonds (distance) C4'-P energy: -34.599
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -29.246
flat angles P-C4'-P energy: -16.168
tors. eta vs tors. theta energy: -42.191
Dist. restrs. and SS energy: 7.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -469.427745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.427745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.584069 (E_RNA)
where:
Base-Base interactions energy: -310.037
where: short stacking energy: -131.609
Base-Backbone interact. energy: -0.310
local terms energy: -166.237975
where:
bonds (distance) C4'-P energy: -28.952
bonds (distance) P-C4' energy: -35.364
flat angles C4'-P-C4' energy: -34.384
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -43.019
Dist. restrs. and SS energy: 7.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -490.944621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.944621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.674396 (E_RNA)
where:
Base-Base interactions energy: -338.389
where: short stacking energy: -151.249
Base-Backbone interact. energy: -0.049
local terms energy: -157.235898
where:
bonds (distance) C4'-P energy: -20.775
bonds (distance) P-C4' energy: -30.503
flat angles C4'-P-C4' energy: -26.818
flat angles P-C4'-P energy: -28.935
tors. eta vs tors. theta energy: -50.205
Dist. restrs. and SS energy: 4.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -387.159116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.159116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.389342 (E_RNA)
where:
Base-Base interactions energy: -244.664
where: short stacking energy: -99.255
Base-Backbone interact. energy: -1.617
local terms energy: -146.108940
where:
bonds (distance) C4'-P energy: -27.218
bonds (distance) P-C4' energy: -37.748
flat angles C4'-P-C4' energy: -28.110
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -30.353
Dist. restrs. and SS energy: 5.230 (S_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: 206
Temperature: 1.300000
Total energy: -312.662466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.662466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.893589 (E_RNA)
where:
Base-Base interactions energy: -194.937
where: short stacking energy: -91.513
Base-Backbone interact. energy: -0.027
local terms energy: -122.929911
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -33.123
flat angles C4'-P-C4' energy: -26.257
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -26.360
Dist. restrs. and SS energy: 5.231 (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: 206
Temperature: 1.350000
Total energy: -148.732739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.732739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.649101 (E_RNA)
where:
Base-Base interactions energy: -55.881
where: short stacking energy: -25.825
Base-Backbone interact. energy: 0.212
local terms energy: -99.379116
where:
bonds (distance) C4'-P energy: -34.802
bonds (distance) P-C4' energy: -31.029
flat angles C4'-P-C4' energy: -25.726
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: 9.183
Dist. restrs. and SS energy: 5.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -591.459447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.459447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.214545 (E_RNA)
where:
Base-Base interactions energy: -408.435
where: short stacking energy: -187.944
Base-Backbone interact. energy: 0.400
local terms energy: -189.179817
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -33.656
flat angles C4'-P-C4' energy: -40.438
flat angles P-C4'-P energy: -27.993
tors. eta vs tors. theta energy: -57.304
Dist. restrs. and SS energy: 5.755 (S_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: 207
Temperature: 0.950000
Total energy: -559.360559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.360559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.584973 (E_RNA)
where:
Base-Base interactions energy: -400.912
where: short stacking energy: -169.114
Base-Backbone interact. energy: -0.535
local terms energy: -164.179149
where:
bonds (distance) C4'-P energy: -30.692
bonds (distance) P-C4' energy: -31.312
flat angles C4'-P-C4' energy: -31.627
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: -48.538
Dist. restrs. and SS energy: 6.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -540.927093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.927093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.272133 (E_RNA)
where:
Base-Base interactions energy: -373.252
where: short stacking energy: -153.013
Base-Backbone interact. energy: -1.137
local terms energy: -173.882739
where:
bonds (distance) C4'-P energy: -34.835
bonds (distance) P-C4' energy: -37.138
flat angles C4'-P-C4' energy: -32.902
flat angles P-C4'-P energy: -25.901
tors. eta vs tors. theta energy: -43.108
Dist. restrs. and SS energy: 7.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -528.005695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.005695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.152870 (E_RNA)
where:
Base-Base interactions energy: -370.394
where: short stacking energy: -158.441
Base-Backbone interact. energy: -0.314
local terms energy: -165.868168
where:
bonds (distance) C4'-P energy: -33.605
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -29.850
flat angles P-C4'-P energy: -27.113
tors. eta vs tors. theta energy: -48.390
Dist. restrs. and SS energy: 6.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.424 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -506.092016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.092016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.235571 (E_RNA)
where:
Base-Base interactions energy: -347.564
where: short stacking energy: -143.351
Base-Backbone interact. energy: -0.362
local terms energy: -164.360034
where:
bonds (distance) C4'-P energy: -31.120
bonds (distance) P-C4' energy: -35.143
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -43.502
Dist. restrs. and SS energy: 6.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -499.233426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.233426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.157706 (E_RNA)
where:
Base-Base interactions energy: -358.624
where: short stacking energy: -150.384
Base-Backbone interact. energy: -0.120
local terms energy: -147.683423
where:
bonds (distance) C4'-P energy: -17.850
bonds (distance) P-C4' energy: -31.169
flat angles C4'-P-C4' energy: -34.894
flat angles P-C4'-P energy: -24.194
tors. eta vs tors. theta energy: -39.576
Dist. restrs. and SS energy: 5.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -458.359775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.359775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.774986 (E_RNA)
where:
Base-Base interactions energy: -300.063
where: short stacking energy: -130.123
Base-Backbone interact. energy: 2.340
local terms energy: -168.052718
where:
bonds (distance) C4'-P energy: -34.040
bonds (distance) P-C4' energy: -33.387
flat angles C4'-P-C4' energy: -39.789
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -39.138
Dist. restrs. and SS energy: 7.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -385.540862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.540862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.567684 (E_RNA)
where:
Base-Base interactions energy: -257.757
where: short stacking energy: -113.908
Base-Backbone interact. energy: 0.048
local terms energy: -133.736215
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -22.871
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -16.755
tors. eta vs tors. theta energy: -35.465
Dist. restrs. and SS energy: 5.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -280.080816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.080816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.218221 (E_RNA)
where:
Base-Base interactions energy: -174.181
where: short stacking energy: -83.740
Base-Backbone interact. energy: -0.552
local terms energy: -111.486093
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -15.286
Dist. restrs. and SS energy: 6.137 (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: 5
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -186.527779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.527779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.251762 (E_RNA)
where:
Base-Base interactions energy: -86.890
where: short stacking energy: -47.328
Base-Backbone interact. energy: -0.252
local terms energy: -110.109836
where:
bonds (distance) C4'-P energy: -30.402
bonds (distance) P-C4' energy: -32.099
flat angles C4'-P-C4' energy: -23.355
flat angles P-C4'-P energy: -14.074
tors. eta vs tors. theta energy: -10.179
Dist. restrs. and SS energy: 10.724 (S_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: 208
Temperature: 0.900000
Total energy: -584.779486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.779486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.694383 (E_RNA)
where:
Base-Base interactions energy: -406.239
where: short stacking energy: -187.513
Base-Backbone interact. energy: -0.387
local terms energy: -184.068966
where:
bonds (distance) C4'-P energy: -31.709
bonds (distance) P-C4' energy: -30.747
flat angles C4'-P-C4' energy: -37.519
flat angles P-C4'-P energy: -26.507
tors. eta vs tors. theta energy: -57.587
Dist. restrs. and SS energy: 5.915 (S_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: 208
Temperature: 0.950000
Total energy: -557.974091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.974091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.788621 (E_RNA)
where:
Base-Base interactions energy: -384.300
where: short stacking energy: -168.666
Base-Backbone interact. energy: -0.585
local terms energy: -179.903169
where:
bonds (distance) C4'-P energy: -34.348
bonds (distance) P-C4' energy: -34.748
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -26.435
tors. eta vs tors. theta energy: -52.633
Dist. restrs. and SS energy: 6.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -532.573674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.573674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.823581 (E_RNA)
where:
Base-Base interactions energy: -359.360
where: short stacking energy: -152.496
Base-Backbone interact. energy: -0.404
local terms energy: -178.059483
where:
bonds (distance) C4'-P energy: -31.614
bonds (distance) P-C4' energy: -39.672
flat angles C4'-P-C4' energy: -35.643
flat angles P-C4'-P energy: -23.686
tors. eta vs tors. theta energy: -47.444
Dist. restrs. and SS energy: 5.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -524.709175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.709175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.607645 (E_RNA)
where:
Base-Base interactions energy: -359.631
where: short stacking energy: -151.211
Base-Backbone interact. energy: -0.255
local terms energy: -170.722199
where:
bonds (distance) C4'-P energy: -31.369
bonds (distance) P-C4' energy: -31.929
flat angles C4'-P-C4' energy: -35.671
flat angles P-C4'-P energy: -23.290
tors. eta vs tors. theta energy: -48.463
Dist. restrs. and SS energy: 5.898 (S_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: 208
Temperature: 1.100000
Total energy: -494.105810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.105810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.007651 (E_RNA)
where:
Base-Base interactions energy: -349.213
where: short stacking energy: -149.659
Base-Backbone interact. energy: -0.277
local terms energy: -149.517591
where:
bonds (distance) C4'-P energy: -22.898
bonds (distance) P-C4' energy: -26.372
flat angles C4'-P-C4' energy: -38.044
flat angles P-C4'-P energy: -20.685
tors. eta vs tors. theta energy: -41.518
Dist. restrs. and SS energy: 4.902 (S_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: 208
Temperature: 1.150000
Total energy: -494.666683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.666683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.837158 (E_RNA)
where:
Base-Base interactions energy: -358.684
where: short stacking energy: -154.082
Base-Backbone interact. energy: -0.753
local terms energy: -142.400410
where:
bonds (distance) C4'-P energy: -18.863
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -27.266
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -45.714
Dist. restrs. and SS energy: 7.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -448.396018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.396018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.307844 (E_RNA)
where:
Base-Base interactions energy: -294.663
where: short stacking energy: -133.113
Base-Backbone interact. energy: -0.630
local terms energy: -159.014710
where:
bonds (distance) C4'-P energy: -34.325
bonds (distance) P-C4' energy: -40.947
flat angles C4'-P-C4' energy: -32.746
flat angles P-C4'-P energy: -14.295
tors. eta vs tors. theta energy: -36.701
Dist. restrs. and SS energy: 5.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -413.801583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.801583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.707229 (E_RNA)
where:
Base-Base interactions energy: -276.386
where: short stacking energy: -134.186
Base-Backbone interact. energy: 0.742
local terms energy: -144.915014
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -34.964
flat angles P-C4'-P energy: -14.419
tors. eta vs tors. theta energy: -35.448
Dist. restrs. and SS energy: 5.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -311.788224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.788224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.676956 (E_RNA)
where:
Base-Base interactions energy: -178.325
where: short stacking energy: -81.791
Base-Backbone interact. energy: 0.470
local terms energy: -140.822408
where:
bonds (distance) C4'-P energy: -33.317
bonds (distance) P-C4' energy: -36.744
flat angles C4'-P-C4' energy: -29.192
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -20.617
Dist. restrs. and SS energy: 6.889 (S_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: 208
Temperature: 1.350000
Total energy: -182.485891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.485891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.169523 (E_RNA)
where:
Base-Base interactions energy: -89.367
where: short stacking energy: -53.576
Base-Backbone interact. energy: 0.280
local terms energy: -103.334789
where:
bonds (distance) C4'-P energy: -28.382
bonds (distance) P-C4' energy: -34.548
flat angles C4'-P-C4' energy: -22.165
flat angles P-C4'-P energy: -17.245
tors. eta vs tors. theta energy: -0.995
Dist. restrs. and SS energy: 9.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -579.039849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.039849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.415738 (E_RNA)
where:
Base-Base interactions energy: -388.259
where: short stacking energy: -177.460
Base-Backbone interact. energy: -0.026
local terms energy: -196.130387
where:
bonds (distance) C4'-P energy: -36.476
bonds (distance) P-C4' energy: -33.996
flat angles C4'-P-C4' energy: -39.440
flat angles P-C4'-P energy: -29.383
tors. eta vs tors. theta energy: -56.835
Dist. restrs. and SS energy: 5.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -558.115530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.115530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.806047 (E_RNA)
where:
Base-Base interactions energy: -379.103
where: short stacking energy: -169.840
Base-Backbone interact. energy: -0.098
local terms energy: -184.604523
where:
bonds (distance) C4'-P energy: -38.376
bonds (distance) P-C4' energy: -35.048
flat angles C4'-P-C4' energy: -36.124
flat angles P-C4'-P energy: -20.938
tors. eta vs tors. theta energy: -54.118
Dist. restrs. and SS energy: 5.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -566.185813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.185813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.898928 (E_RNA)
where:
Base-Base interactions energy: -383.220
where: short stacking energy: -162.791
Base-Backbone interact. energy: -0.960
local terms energy: -187.718681
where:
bonds (distance) C4'-P energy: -32.438
bonds (distance) P-C4' energy: -35.537
flat angles C4'-P-C4' energy: -36.822
flat angles P-C4'-P energy: -29.230
tors. eta vs tors. theta energy: -53.692
Dist. restrs. and SS energy: 5.713 (S_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: 209
Temperature: 1.050000
Total energy: -511.670149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.670149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.479579 (E_RNA)
where:
Base-Base interactions energy: -354.298
where: short stacking energy: -160.405
Base-Backbone interact. energy: -0.275
local terms energy: -163.906925
where:
bonds (distance) C4'-P energy: -29.744
bonds (distance) P-C4' energy: -26.919
flat angles C4'-P-C4' energy: -35.723
flat angles P-C4'-P energy: -20.397
tors. eta vs tors. theta energy: -51.124
Dist. restrs. and SS energy: 6.809 (S_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: 209
Temperature: 1.100000
Total energy: -507.568019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.568019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.719949 (E_RNA)
where:
Base-Base interactions energy: -350.342
where: short stacking energy: -142.170
Base-Backbone interact. energy: -0.288
local terms energy: -163.090095
where:
bonds (distance) C4'-P energy: -26.807
bonds (distance) P-C4' energy: -32.606
flat angles C4'-P-C4' energy: -35.593
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -45.485
Dist. restrs. and SS energy: 6.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -479.873058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.873058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.082227 (E_RNA)
where:
Base-Base interactions energy: -320.423
where: short stacking energy: -127.466
Base-Backbone interact. energy: -0.048
local terms energy: -165.611456
where:
bonds (distance) C4'-P energy: -22.949
bonds (distance) P-C4' energy: -33.931
flat angles C4'-P-C4' energy: -38.286
flat angles P-C4'-P energy: -26.159
tors. eta vs tors. theta energy: -44.287
Dist. restrs. and SS energy: 6.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -481.518323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.518323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.321026 (E_RNA)
where:
Base-Base interactions energy: -337.246
where: short stacking energy: -133.986
Base-Backbone interact. energy: -0.741
local terms energy: -149.334168
where:
bonds (distance) C4'-P energy: -33.281
bonds (distance) P-C4' energy: -25.197
flat angles C4'-P-C4' energy: -33.627
flat angles P-C4'-P energy: -17.413
tors. eta vs tors. theta energy: -39.816
Dist. restrs. and SS energy: 5.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -416.312263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.312263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.890333 (E_RNA)
where:
Base-Base interactions energy: -284.346
where: short stacking energy: -125.864
Base-Backbone interact. energy: -1.527
local terms energy: -136.017415
where:
bonds (distance) C4'-P energy: -26.944
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -18.913
tors. eta vs tors. theta energy: -33.748
Dist. restrs. and SS energy: 5.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -290.866123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.866123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.967327 (E_RNA)
where:
Base-Base interactions energy: -166.077
where: short stacking energy: -79.219
Base-Backbone interact. energy: -0.139
local terms energy: -130.880730
where:
bonds (distance) C4'-P energy: -27.005
bonds (distance) P-C4' energy: -32.341
flat angles C4'-P-C4' energy: -31.001
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -17.468
Dist. restrs. and SS energy: 6.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -191.127056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.127056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.048635 (E_RNA)
where:
Base-Base interactions energy: -102.295
where: short stacking energy: -68.656
Base-Backbone interact. energy: 1.247
local terms energy: -94.000071
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -35.582
flat angles C4'-P-C4' energy: -12.280
flat angles P-C4'-P energy: -9.778
tors. eta vs tors. theta energy: -18.022
Dist. restrs. and SS energy: 3.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -577.760028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.760028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.366071 (E_RNA)
where:
Base-Base interactions energy: -396.213
where: short stacking energy: -180.671
Base-Backbone interact. energy: -0.003
local terms energy: -187.149408
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -36.810
flat angles C4'-P-C4' energy: -39.962
flat angles P-C4'-P energy: -25.985
tors. eta vs tors. theta energy: -55.303
Dist. restrs. and SS energy: 5.606 (S_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: 210
Temperature: 0.950000
Total energy: -589.961360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.961360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.231090 (E_RNA)
where:
Base-Base interactions energy: -398.246
where: short stacking energy: -168.324
Base-Backbone interact. energy: -0.160
local terms energy: -197.825684
where:
bonds (distance) C4'-P energy: -40.484
bonds (distance) P-C4' energy: -34.130
flat angles C4'-P-C4' energy: -36.803
flat angles P-C4'-P energy: -29.046
tors. eta vs tors. theta energy: -57.362
Dist. restrs. and SS energy: 6.270 (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: 6
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -567.121714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.121714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.376051 (E_RNA)
where:
Base-Base interactions energy: -387.913
where: short stacking energy: -163.763
Base-Backbone interact. energy: -0.102
local terms energy: -185.361703
where:
bonds (distance) C4'-P energy: -28.803
bonds (distance) P-C4' energy: -37.445
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -30.423
tors. eta vs tors. theta energy: -55.331
Dist. restrs. and SS energy: 6.254 (S_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: 210
Temperature: 1.050000
Total energy: -514.967873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.967873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.491970 (E_RNA)
where:
Base-Base interactions energy: -350.546
where: short stacking energy: -150.122
Base-Backbone interact. energy: 0.154
local terms energy: -171.099735
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -32.826
flat angles C4'-P-C4' energy: -36.714
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -51.656
Dist. restrs. and SS energy: 6.524 (S_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: 210
Temperature: 1.100000
Total energy: -505.537171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.537171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.850631 (E_RNA)
where:
Base-Base interactions energy: -341.219
where: short stacking energy: -150.730
Base-Backbone interact. energy: -0.534
local terms energy: -170.128717
where:
bonds (distance) C4'-P energy: -32.566
bonds (distance) P-C4' energy: -34.245
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -20.610
tors. eta vs tors. theta energy: -49.848
Dist. restrs. and SS energy: 6.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -460.276922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.276922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.692501 (E_RNA)
where:
Base-Base interactions energy: -313.291
where: short stacking energy: -133.791
Base-Backbone interact. energy: -0.058
local terms energy: -152.344127
where:
bonds (distance) C4'-P energy: -34.195
bonds (distance) P-C4' energy: -31.937
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -17.269
tors. eta vs tors. theta energy: -39.741
Dist. restrs. and SS energy: 5.416 (S_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: 210
Temperature: 1.200000
Total energy: -452.250516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.250516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.811547 (E_RNA)
where:
Base-Base interactions energy: -309.156
where: short stacking energy: -139.478
Base-Backbone interact. energy: -0.643
local terms energy: -147.011837
where:
bonds (distance) C4'-P energy: -24.912
bonds (distance) P-C4' energy: -30.849
flat angles C4'-P-C4' energy: -28.601
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -42.162
Dist. restrs. and SS energy: 4.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -375.500618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.500618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.273107 (E_RNA)
where:
Base-Base interactions energy: -255.675
where: short stacking energy: -116.373
Base-Backbone interact. energy: -0.722
local terms energy: -125.297508
where:
bonds (distance) C4'-P energy: -22.391
bonds (distance) P-C4' energy: -31.950
flat angles C4'-P-C4' energy: -18.944
flat angles P-C4'-P energy: -20.542
tors. eta vs tors. theta energy: -31.470
Dist. restrs. and SS energy: 5.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -293.818153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.818153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.662816 (E_RNA)
where:
Base-Base interactions energy: -175.396
where: short stacking energy: -76.905
Base-Backbone interact. energy: -0.202
local terms energy: -125.065306
where:
bonds (distance) C4'-P energy: -29.303
bonds (distance) P-C4' energy: -23.405
flat angles C4'-P-C4' energy: -26.122
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -21.256
Dist. restrs. and SS energy: 6.845 (S_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: 210
Temperature: 1.350000
Total energy: -222.990334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.990334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.529353 (E_RNA)
where:
Base-Base interactions energy: -139.871
where: short stacking energy: -49.470
Base-Backbone interact. energy: -0.261
local terms energy: -88.396686
where:
bonds (distance) C4'-P energy: -21.964
bonds (distance) P-C4' energy: -24.068
flat angles C4'-P-C4' energy: -21.617
flat angles P-C4'-P energy: -18.399
tors. eta vs tors. theta energy: -2.349
Dist. restrs. and SS energy: 5.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -596.708367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.708367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.067984 (E_RNA)
where:
Base-Base interactions energy: -411.830
where: short stacking energy: -178.713
Base-Backbone interact. energy: -0.477
local terms energy: -189.761004
where:
bonds (distance) C4'-P energy: -32.496
bonds (distance) P-C4' energy: -34.015
flat angles C4'-P-C4' energy: -35.298
flat angles P-C4'-P energy: -25.345
tors. eta vs tors. theta energy: -62.607
Dist. restrs. and SS energy: 5.360 (S_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: 211
Temperature: 0.950000
Total energy: -573.350681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.350681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.856165 (E_RNA)
where:
Base-Base interactions energy: -402.269
where: short stacking energy: -171.338
Base-Backbone interact. energy: 1.306
local terms energy: -178.893247
where:
bonds (distance) C4'-P energy: -26.580
bonds (distance) P-C4' energy: -38.227
flat angles C4'-P-C4' energy: -34.938
flat angles P-C4'-P energy: -23.861
tors. eta vs tors. theta energy: -55.288
Dist. restrs. and SS energy: 6.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -549.730889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.730889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.378593 (E_RNA)
where:
Base-Base interactions energy: -375.892
where: short stacking energy: -164.809
Base-Backbone interact. energy: -0.801
local terms energy: -178.685642
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -38.270
flat angles C4'-P-C4' energy: -40.884
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -51.173
Dist. restrs. and SS energy: 5.648 (S_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: 211
Temperature: 1.050000
Total energy: -531.155637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.155637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.464146 (E_RNA)
where:
Base-Base interactions energy: -347.662
where: short stacking energy: -158.727
Base-Backbone interact. energy: -0.175
local terms energy: -190.626792
where:
bonds (distance) C4'-P energy: -33.635
bonds (distance) P-C4' energy: -38.133
flat angles C4'-P-C4' energy: -38.286
flat angles P-C4'-P energy: -25.772
tors. eta vs tors. theta energy: -54.801
Dist. restrs. and SS energy: 7.309 (S_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: 211
Temperature: 1.100000
Total energy: -514.319996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.319996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.746345 (E_RNA)
where:
Base-Base interactions energy: -354.171
where: short stacking energy: -147.779
Base-Backbone interact. energy: 0.796
local terms energy: -168.541501
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -28.243
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -25.860
tors. eta vs tors. theta energy: -51.925
Dist. restrs. and SS energy: 7.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -483.371346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.371346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.177351 (E_RNA)
where:
Base-Base interactions energy: -324.241
where: short stacking energy: -144.119
Base-Backbone interact. energy: -0.050
local terms energy: -166.886180
where:
bonds (distance) C4'-P energy: -29.910
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -36.734
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -43.959
Dist. restrs. and SS energy: 7.806 (S_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: 211
Temperature: 1.200000
Total energy: -472.428509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.428509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.820247 (E_RNA)
where:
Base-Base interactions energy: -320.354
where: short stacking energy: -143.448
Base-Backbone interact. energy: -0.164
local terms energy: -157.302560
where:
bonds (distance) C4'-P energy: -30.274
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -52.576
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: 8, replica: 4
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -400.469893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.469893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.656535 (E_RNA)
where:
Base-Base interactions energy: -253.764
where: short stacking energy: -119.328
Base-Backbone interact. energy: -0.060
local terms energy: -152.833018
where:
bonds (distance) C4'-P energy: -37.363
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -32.617
flat angles P-C4'-P energy: -25.065
tors. eta vs tors. theta energy: -33.335
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -300.454655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.454655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.118588 (E_RNA)
where:
Base-Base interactions energy: -179.513
where: short stacking energy: -87.044
Base-Backbone interact. energy: 2.184
local terms energy: -129.633607
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -33.652
flat angles C4'-P-C4' energy: -31.936
flat angles P-C4'-P energy: -20.713
tors. eta vs tors. theta energy: -18.587
Dist. restrs. and SS energy: 5.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -195.179935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.179935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.870343 (E_RNA)
where:
Base-Base interactions energy: -106.687
where: short stacking energy: -41.879
Base-Backbone interact. energy: 0.110
local terms energy: -94.293055
where:
bonds (distance) C4'-P energy: -27.443
bonds (distance) P-C4' energy: -25.224
flat angles C4'-P-C4' energy: -19.697
flat angles P-C4'-P energy: -17.447
tors. eta vs tors. theta energy: -4.483
Dist. restrs. and SS energy: 5.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -593.213703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.213703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.360958 (E_RNA)
where:
Base-Base interactions energy: -405.827
where: short stacking energy: -184.072
Base-Backbone interact. energy: -0.435
local terms energy: -193.098194
where:
bonds (distance) C4'-P energy: -35.515
bonds (distance) P-C4' energy: -30.451
flat angles C4'-P-C4' energy: -38.211
flat angles P-C4'-P energy: -29.497
tors. eta vs tors. theta energy: -59.424
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: 2, replica: 2
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -564.264132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.264132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.711275 (E_RNA)
where:
Base-Base interactions energy: -383.335
where: short stacking energy: -173.102
Base-Backbone interact. energy: -0.007
local terms energy: -187.369741
where:
bonds (distance) C4'-P energy: -34.361
bonds (distance) P-C4' energy: -32.413
flat angles C4'-P-C4' energy: -38.758
flat angles P-C4'-P energy: -26.983
tors. eta vs tors. theta energy: -54.855
Dist. restrs. and SS energy: 6.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -557.150506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.150506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.447679 (E_RNA)
where:
Base-Base interactions energy: -381.927
where: short stacking energy: -168.036
Base-Backbone interact. energy: -0.816
local terms energy: -180.704606
where:
bonds (distance) C4'-P energy: -29.792
bonds (distance) P-C4' energy: -34.299
flat angles C4'-P-C4' energy: -35.753
flat angles P-C4'-P energy: -26.499
tors. eta vs tors. theta energy: -54.361
Dist. restrs. and SS energy: 6.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -533.497494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.497494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.976426 (E_RNA)
where:
Base-Base interactions energy: -367.120
where: short stacking energy: -156.265
Base-Backbone interact. energy: -0.319
local terms energy: -172.538213
where:
bonds (distance) C4'-P energy: -29.559
bonds (distance) P-C4' energy: -33.737
flat angles C4'-P-C4' energy: -34.412
flat angles P-C4'-P energy: -27.854
tors. eta vs tors. theta energy: -46.978
Dist. restrs. and SS energy: 6.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -512.508221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.508221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.861623 (E_RNA)
where:
Base-Base interactions energy: -346.151
where: short stacking energy: -149.051
Base-Backbone interact. energy: -0.327
local terms energy: -171.384148
where:
bonds (distance) C4'-P energy: -36.925
bonds (distance) P-C4' energy: -32.975
flat angles C4'-P-C4' energy: -30.830
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -46.429
Dist. restrs. and SS energy: 5.353 (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: 212
Temperature: 1.150000
Total energy: -495.436965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.436965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.236247 (E_RNA)
where:
Base-Base interactions energy: -344.659
where: short stacking energy: -144.950
Base-Backbone interact. energy: -0.433
local terms energy: -156.143812
where:
bonds (distance) C4'-P energy: -28.899
bonds (distance) P-C4' energy: -21.127
flat angles C4'-P-C4' energy: -37.638
flat angles P-C4'-P energy: -28.024
tors. eta vs tors. theta energy: -40.457
Dist. restrs. and SS energy: 5.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -433.128389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.128389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.021311 (E_RNA)
where:
Base-Base interactions energy: -301.777
where: short stacking energy: -143.654
Base-Backbone interact. energy: -0.080
local terms energy: -138.163810
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -30.839
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -40.442
Dist. restrs. and SS energy: 6.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -400.722779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.722779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.651321 (E_RNA)
where:
Base-Base interactions energy: -279.568
where: short stacking energy: -118.600
Base-Backbone interact. energy: 0.168
local terms energy: -127.251145
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -21.008
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -21.517
tors. eta vs tors. theta energy: -28.329
Dist. restrs. and SS energy: 5.929 (S_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: 212
Temperature: 1.300000
Total energy: -297.292722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.292722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.985749 (E_RNA)
where:
Base-Base interactions energy: -195.784
where: short stacking energy: -90.589
Base-Backbone interact. energy: -0.315
local terms energy: -107.886665
where:
bonds (distance) C4'-P energy: -22.610
bonds (distance) P-C4' energy: -26.365
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -12.626
Dist. restrs. and SS energy: 6.693 (S_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: 212
Temperature: 1.350000
Total energy: -181.436562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.436562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.573763 (E_RNA)
where:
Base-Base interactions energy: -81.629
where: short stacking energy: -43.488
Base-Backbone interact. energy: -0.687
local terms energy: -108.300824
where:
bonds (distance) C4'-P energy: -33.441
bonds (distance) P-C4' energy: -32.820
flat angles C4'-P-C4' energy: -24.887
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: 1.526
Dist. restrs. and SS energy: 8.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -579.692918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.692918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.366713 (E_RNA)
where:
Base-Base interactions energy: -390.752
where: short stacking energy: -181.287
Base-Backbone interact. energy: 0.180
local terms energy: -193.794490
where:
bonds (distance) C4'-P energy: -34.203
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -35.473
flat angles P-C4'-P energy: -31.845
tors. eta vs tors. theta energy: -61.522
Dist. restrs. and SS energy: 4.674 (S_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: 213
Temperature: 0.950000
Total energy: -563.058624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.058624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.004553 (E_RNA)
where:
Base-Base interactions energy: -382.518
where: short stacking energy: -165.500
Base-Backbone interact. energy: -0.637
local terms energy: -185.849603
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -37.300
flat angles C4'-P-C4' energy: -39.779
flat angles P-C4'-P energy: -30.266
tors. eta vs tors. theta energy: -51.662
Dist. restrs. and SS energy: 5.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -567.404335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.404335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.066948 (E_RNA)
where:
Base-Base interactions energy: -382.470
where: short stacking energy: -162.631
Base-Backbone interact. energy: -0.017
local terms energy: -190.579691
where:
bonds (distance) C4'-P energy: -26.924
bonds (distance) P-C4' energy: -36.604
flat angles C4'-P-C4' energy: -39.045
flat angles P-C4'-P energy: -27.446
tors. eta vs tors. theta energy: -60.561
Dist. restrs. and SS energy: 5.663 (S_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: 213
Temperature: 1.050000
Total energy: -528.728164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.728164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.387371 (E_RNA)
where:
Base-Base interactions energy: -371.493
where: short stacking energy: -150.755
Base-Backbone interact. energy: -0.503
local terms energy: -162.390660
where:
bonds (distance) C4'-P energy: -34.370
bonds (distance) P-C4' energy: -21.824
flat angles C4'-P-C4' energy: -38.266
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -45.368
Dist. restrs. and SS energy: 5.659 (S_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: 213
Temperature: 1.100000
Total energy: -526.877423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.877423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.442329 (E_RNA)
where:
Base-Base interactions energy: -352.354
where: short stacking energy: -155.241
Base-Backbone interact. energy: -0.375
local terms energy: -178.713481
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -34.905
flat angles C4'-P-C4' energy: -32.575
flat angles P-C4'-P energy: -27.308
tors. eta vs tors. theta energy: -54.067
Dist. restrs. and SS energy: 4.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -434.304450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.304450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.963473 (E_RNA)
where:
Base-Base interactions energy: -288.582
where: short stacking energy: -115.941
Base-Backbone interact. energy: -0.178
local terms energy: -152.203550
where:
bonds (distance) C4'-P energy: -25.313
bonds (distance) P-C4' energy: -33.165
flat angles C4'-P-C4' energy: -35.022
flat angles P-C4'-P energy: -20.221
tors. eta vs tors. theta energy: -38.483
Dist. restrs. and SS energy: 6.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -452.677246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.677246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.754050 (E_RNA)
where:
Base-Base interactions energy: -312.358
where: short stacking energy: -129.138
Base-Backbone interact. energy: -0.185
local terms energy: -146.210927
where:
bonds (distance) C4'-P energy: -30.006
bonds (distance) P-C4' energy: -23.455
flat angles C4'-P-C4' energy: -33.410
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -35.448
Dist. restrs. and SS energy: 6.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -407.790131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.790131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.900179 (E_RNA)
where:
Base-Base interactions energy: -285.290
where: short stacking energy: -131.882
Base-Backbone interact. energy: 1.558
local terms energy: -130.167950
where:
bonds (distance) C4'-P energy: -21.239
bonds (distance) P-C4' energy: -33.107
flat angles C4'-P-C4' energy: -27.858
flat angles P-C4'-P energy: -11.715
tors. eta vs tors. theta energy: -36.248
Dist. restrs. and SS energy: 6.110 (S_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: 213
Temperature: 1.300000
Total energy: -312.168315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.168315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.955351 (E_RNA)
where:
Base-Base interactions energy: -214.436
where: short stacking energy: -97.515
Base-Backbone interact. energy: -0.202
local terms energy: -103.317121
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -22.074
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -17.749
Dist. restrs. and SS energy: 5.787 (S_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: 213
Temperature: 1.350000
Total energy: -206.788999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.788999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.530736 (E_RNA)
where:
Base-Base interactions energy: -117.055
where: short stacking energy: -67.706
Base-Backbone interact. energy: -0.265
local terms energy: -97.211137
where:
bonds (distance) C4'-P energy: -22.470
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -23.890
flat angles P-C4'-P energy: -17.258
tors. eta vs tors. theta energy: -8.555
Dist. restrs. and SS energy: 7.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -581.564359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.564359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.913876 (E_RNA)
where:
Base-Base interactions energy: -406.199
where: short stacking energy: -184.025
Base-Backbone interact. energy: 0.504
local terms energy: -182.218363
where:
bonds (distance) C4'-P energy: -33.713
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -35.385
flat angles P-C4'-P energy: -26.676
tors. eta vs tors. theta energy: -56.387
Dist. restrs. and SS energy: 6.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -564.458982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.458982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.023639 (E_RNA)
where:
Base-Base interactions energy: -386.462
where: short stacking energy: -168.851
Base-Backbone interact. energy: -0.337
local terms energy: -184.625821
where:
bonds (distance) C4'-P energy: -35.789
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -34.505
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -56.107
Dist. restrs. and SS energy: 6.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -519.678568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.678568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.874356 (E_RNA)
where:
Base-Base interactions energy: -353.873
where: short stacking energy: -158.153
Base-Backbone interact. energy: -0.074
local terms energy: -173.188697
where:
bonds (distance) C4'-P energy: -31.718
bonds (distance) P-C4' energy: -36.693
flat angles C4'-P-C4' energy: -37.801
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -50.387
Dist. restrs. and SS energy: 7.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -531.563739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.563739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.693267 (E_RNA)
where:
Base-Base interactions energy: -365.726
where: short stacking energy: -165.219
Base-Backbone interact. energy: 0.075
local terms energy: -171.041982
where:
bonds (distance) C4'-P energy: -30.990
bonds (distance) P-C4' energy: -27.490
flat angles C4'-P-C4' energy: -35.177
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -51.002
Dist. restrs. and SS energy: 5.130 (S_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: 214
Temperature: 1.100000
Total energy: -533.282546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.282546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.693596 (E_RNA)
where:
Base-Base interactions energy: -362.929
where: short stacking energy: -161.051
Base-Backbone interact. energy: -0.170
local terms energy: -176.594439
where:
bonds (distance) C4'-P energy: -28.912
bonds (distance) P-C4' energy: -32.605
flat angles C4'-P-C4' energy: -28.118
flat angles P-C4'-P energy: -30.531
tors. eta vs tors. theta energy: -56.428
Dist. restrs. and SS energy: 6.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -440.450648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.450648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.194570 (E_RNA)
where:
Base-Base interactions energy: -289.322
where: short stacking energy: -140.443
Base-Backbone interact. energy: -0.254
local terms energy: -157.110414
where:
bonds (distance) C4'-P energy: -23.286
bonds (distance) P-C4' energy: -33.961
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -21.096
tors. eta vs tors. theta energy: -46.100
Dist. restrs. and SS energy: 5.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -415.690232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.690232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.271018 (E_RNA)
where:
Base-Base interactions energy: -281.637
where: short stacking energy: -122.234
Base-Backbone interact. energy: 0.253
local terms energy: -139.886881
where:
bonds (distance) C4'-P energy: -31.617
bonds (distance) P-C4' energy: -22.590
flat angles C4'-P-C4' energy: -22.732
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -39.190
Dist. restrs. and SS energy: 5.581 (S_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: 214
Temperature: 1.250000
Total energy: -455.877088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.877088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.928478 (E_RNA)
where:
Base-Base interactions energy: -311.887
where: short stacking energy: -128.669
Base-Backbone interact. energy: -0.201
local terms energy: -149.840047
where:
bonds (distance) C4'-P energy: -31.788
bonds (distance) P-C4' energy: -34.950
flat angles C4'-P-C4' energy: -26.932
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -36.441
Dist. restrs. and SS energy: 6.051 (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: 1
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -322.745407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.745407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.166872 (E_RNA)
where:
Base-Base interactions energy: -221.754
where: short stacking energy: -114.174
Base-Backbone interact. energy: 0.603
local terms energy: -107.015978
where:
bonds (distance) C4'-P energy: -18.343
bonds (distance) P-C4' energy: -22.572
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -24.038
Dist. restrs. and SS energy: 5.421 (S_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: 214
Temperature: 1.350000
Total energy: -202.085447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.085447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.785519 (E_RNA)
where:
Base-Base interactions energy: -112.935
where: short stacking energy: -41.929
Base-Backbone interact. energy: 0.505
local terms energy: -98.589786
where:
bonds (distance) C4'-P energy: -24.397
bonds (distance) P-C4' energy: -26.504
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: 2.895
Dist. restrs. and SS energy: 7.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -584.369768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.369768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.734588 (E_RNA)
where:
Base-Base interactions energy: -407.587
where: short stacking energy: -179.908
Base-Backbone interact. energy: -0.174
local terms energy: -182.974161
where:
bonds (distance) C4'-P energy: -30.416
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -33.878
flat angles P-C4'-P energy: -28.407
tors. eta vs tors. theta energy: -57.020
Dist. restrs. and SS energy: 6.365 (S_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: 215
Temperature: 0.950000
Total energy: -562.673650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.673650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.647704 (E_RNA)
where:
Base-Base interactions energy: -385.854
where: short stacking energy: -174.144
Base-Backbone interact. energy: -0.035
local terms energy: -181.758051
where:
bonds (distance) C4'-P energy: -25.690
bonds (distance) P-C4' energy: -39.987
flat angles C4'-P-C4' energy: -42.160
flat angles P-C4'-P energy: -26.087
tors. eta vs tors. theta energy: -47.835
Dist. restrs. and SS energy: 4.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -532.676220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.676220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.140492 (E_RNA)
where:
Base-Base interactions energy: -372.130
where: short stacking energy: -164.529
Base-Backbone interact. energy: -0.038
local terms energy: -166.971880
where:
bonds (distance) C4'-P energy: -30.880
bonds (distance) P-C4' energy: -34.503
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -51.717
Dist. restrs. and SS energy: 6.464 (S_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: 215
Temperature: 1.050000
Total energy: -537.283679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.283679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.281780 (E_RNA)
where:
Base-Base interactions energy: -365.776
where: short stacking energy: -164.687
Base-Backbone interact. energy: -0.098
local terms energy: -176.407900
where:
bonds (distance) C4'-P energy: -29.048
bonds (distance) P-C4' energy: -34.274
flat angles C4'-P-C4' energy: -35.836
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -52.712
Dist. restrs. and SS energy: 4.998 (S_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: 215
Temperature: 1.100000
Total energy: -533.939744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.939744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.710073 (E_RNA)
where:
Base-Base interactions energy: -378.444
where: short stacking energy: -165.128
Base-Backbone interact. energy: 1.243
local terms energy: -163.509182
where:
bonds (distance) C4'-P energy: -35.216
bonds (distance) P-C4' energy: -21.551
flat angles C4'-P-C4' energy: -37.346
flat angles P-C4'-P energy: -18.225
tors. eta vs tors. theta energy: -51.172
Dist. restrs. and SS energy: 6.770 (S_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: 215
Temperature: 1.150000
Total energy: -465.636791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.636791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.126986 (E_RNA)
where:
Base-Base interactions energy: -313.520
where: short stacking energy: -133.252
Base-Backbone interact. energy: -0.105
local terms energy: -156.502008
where:
bonds (distance) C4'-P energy: -32.252
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -35.251
flat angles P-C4'-P energy: -19.132
tors. eta vs tors. theta energy: -43.964
Dist. restrs. and SS energy: 4.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -418.038428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.038428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.853548 (E_RNA)
where:
Base-Base interactions energy: -277.547
where: short stacking energy: -128.978
Base-Backbone interact. energy: -0.492
local terms energy: -146.815115
where:
bonds (distance) C4'-P energy: -32.917
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -32.517
flat angles P-C4'-P energy: -14.864
tors. eta vs tors. theta energy: -35.465
Dist. restrs. and SS energy: 6.815 (S_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: 215
Temperature: 1.250000
Total energy: -442.366490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.366490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.628046 (E_RNA)
where:
Base-Base interactions energy: -290.291
where: short stacking energy: -132.858
Base-Backbone interact. energy: -0.057
local terms energy: -158.280658
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -33.976
flat angles C4'-P-C4' energy: -33.707
flat angles P-C4'-P energy: -21.357
tors. eta vs tors. theta energy: -42.584
Dist. restrs. and SS energy: 6.262 (S_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: 215
Temperature: 1.300000
Total energy: -319.194160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.194160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.710045 (E_RNA)
where:
Base-Base interactions energy: -193.265
where: short stacking energy: -103.157
Base-Backbone interact. energy: -0.299
local terms energy: -131.146062
where:
bonds (distance) C4'-P energy: -33.623
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -34.508
flat angles P-C4'-P energy: -20.287
tors. eta vs tors. theta energy: -14.676
Dist. restrs. and SS energy: 5.516 (S_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: 215
Temperature: 1.350000
Total energy: -283.434707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.434707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.968131 (E_RNA)
where:
Base-Base interactions energy: -171.526
where: short stacking energy: -84.656
Base-Backbone interact. energy: -0.375
local terms energy: -118.651227
where:
bonds (distance) C4'-P energy: -20.454
bonds (distance) P-C4' energy: -27.666
flat angles C4'-P-C4' energy: -27.841
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -21.310
Dist. restrs. and SS energy: 6.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -558.315097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.315097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.429427 (E_RNA)
where:
Base-Base interactions energy: -383.307
where: short stacking energy: -165.789
Base-Backbone interact. energy: 0.332
local terms energy: -181.454086
where:
bonds (distance) C4'-P energy: -32.702
bonds (distance) P-C4' energy: -41.249
flat angles C4'-P-C4' energy: -34.091
flat angles P-C4'-P energy: -26.153
tors. eta vs tors. theta energy: -47.259
Dist. restrs. and SS energy: 6.114 (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: 3
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -565.202977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.202977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.760326 (E_RNA)
where:
Base-Base interactions energy: -385.673
where: short stacking energy: -175.691
Base-Backbone interact. energy: -0.297
local terms energy: -184.790203
where:
bonds (distance) C4'-P energy: -31.890
bonds (distance) P-C4' energy: -33.593
flat angles C4'-P-C4' energy: -35.079
flat angles P-C4'-P energy: -26.817
tors. eta vs tors. theta energy: -57.411
Dist. restrs. and SS energy: 5.557 (S_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: 216
Temperature: 1.000000
Total energy: -542.457704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.457704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.776332 (E_RNA)
where:
Base-Base interactions energy: -376.969
where: short stacking energy: -174.201
Base-Backbone interact. energy: -0.634
local terms energy: -170.173266
where:
bonds (distance) C4'-P energy: -32.424
bonds (distance) P-C4' energy: -28.470
flat angles C4'-P-C4' energy: -33.457
flat angles P-C4'-P energy: -20.794
tors. eta vs tors. theta energy: -55.028
Dist. restrs. and SS energy: 5.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -532.214076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.214076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.946618 (E_RNA)
where:
Base-Base interactions energy: -360.774
where: short stacking energy: -152.021
Base-Backbone interact. energy: -0.037
local terms energy: -178.135204
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -37.830
flat angles C4'-P-C4' energy: -38.947
flat angles P-C4'-P energy: -18.725
tors. eta vs tors. theta energy: -53.971
Dist. restrs. and SS energy: 6.733 (S_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: 216
Temperature: 1.100000
Total energy: -536.847870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.847870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.249893 (E_RNA)
where:
Base-Base interactions energy: -360.172
where: short stacking energy: -159.097
Base-Backbone interact. energy: 0.141
local terms energy: -184.218540
where:
bonds (distance) C4'-P energy: -32.404
bonds (distance) P-C4' energy: -28.556
flat angles C4'-P-C4' energy: -41.212
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -56.897
Dist. restrs. and SS energy: 7.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -466.983566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.983566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.464730 (E_RNA)
where:
Base-Base interactions energy: -317.707
where: short stacking energy: -145.710
Base-Backbone interact. energy: -0.186
local terms energy: -154.677145
where:
bonds (distance) C4'-P energy: -25.061
bonds (distance) P-C4' energy: -35.367
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -41.585
Dist. restrs. and SS energy: 5.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -476.846465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.846465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.876761 (E_RNA)
where:
Base-Base interactions energy: -322.958
where: short stacking energy: -145.585
Base-Backbone interact. energy: -0.064
local terms energy: -158.855549
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -30.590
flat angles C4'-P-C4' energy: -37.284
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -42.397
Dist. restrs. and SS energy: 5.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -410.122244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.122244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.008366 (E_RNA)
where:
Base-Base interactions energy: -270.945
where: short stacking energy: -123.698
Base-Backbone interact. energy: 0.152
local terms energy: -145.215220
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -33.572
flat angles C4'-P-C4' energy: -25.262
flat angles P-C4'-P energy: -18.285
tors. eta vs tors. theta energy: -40.818
Dist. restrs. and SS energy: 5.886 (S_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: 216
Temperature: 1.300000
Total energy: -280.239606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.239606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.362862 (E_RNA)
where:
Base-Base interactions energy: -187.879
where: short stacking energy: -83.389
Base-Backbone interact. energy: 1.778
local terms energy: -100.262301
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -18.444
flat angles C4'-P-C4' energy: -29.737
flat angles P-C4'-P energy: -22.022
tors. eta vs tors. theta energy: -11.799
Dist. restrs. and SS energy: 6.123 (S_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: 216
Temperature: 1.350000
Total energy: -312.495899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.495899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.840994 (E_RNA)
where:
Base-Base interactions energy: -186.676
where: short stacking energy: -86.588
Base-Backbone interact. energy: -0.659
local terms energy: -130.505678
where:
bonds (distance) C4'-P energy: -22.137
bonds (distance) P-C4' energy: -35.442
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -14.998
tors. eta vs tors. theta energy: -27.525
Dist. restrs. and SS energy: 5.345 (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: 2
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -564.385815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.385815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.919271 (E_RNA)
where:
Base-Base interactions energy: -383.680
where: short stacking energy: -168.760
Base-Backbone interact. energy: -0.104
local terms energy: -186.416897
where:
bonds (distance) C4'-P energy: -36.333
bonds (distance) P-C4' energy: -38.367
flat angles C4'-P-C4' energy: -37.810
flat angles P-C4'-P energy: -18.574
tors. eta vs tors. theta energy: -55.333
Dist. restrs. and SS energy: 5.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -563.443594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.443594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.439174 (E_RNA)
where:
Base-Base interactions energy: -384.369
where: short stacking energy: -173.549
Base-Backbone interact. energy: -0.738
local terms energy: -184.506548
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -39.093
flat angles C4'-P-C4' energy: -40.004
flat angles P-C4'-P energy: -25.761
tors. eta vs tors. theta energy: -55.379
Dist. restrs. and SS energy: 5.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -540.625298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.625298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.912143 (E_RNA)
where:
Base-Base interactions energy: -374.066
where: short stacking energy: -156.309
Base-Backbone interact. energy: -0.297
local terms energy: -173.549599
where:
bonds (distance) C4'-P energy: -28.827
bonds (distance) P-C4' energy: -31.521
flat angles C4'-P-C4' energy: -34.156
flat angles P-C4'-P energy: -27.586
tors. eta vs tors. theta energy: -51.459
Dist. restrs. and SS energy: 7.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -534.820460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.820460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.382855 (E_RNA)
where:
Base-Base interactions energy: -363.650
where: short stacking energy: -153.189
Base-Backbone interact. energy: -0.127
local terms energy: -175.605773
where:
bonds (distance) C4'-P energy: -27.698
bonds (distance) P-C4' energy: -37.067
flat angles C4'-P-C4' energy: -37.170
flat angles P-C4'-P energy: -26.722
tors. eta vs tors. theta energy: -46.949
Dist. restrs. and SS energy: 4.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -501.333465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.333465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.503349 (E_RNA)
where:
Base-Base interactions energy: -354.284
where: short stacking energy: -144.330
Base-Backbone interact. energy: -1.365
local terms energy: -150.854132
where:
bonds (distance) C4'-P energy: -25.334
bonds (distance) P-C4' energy: -38.047
flat angles C4'-P-C4' energy: -35.054
flat angles P-C4'-P energy: -11.876
tors. eta vs tors. theta energy: -40.544
Dist. restrs. and SS energy: 5.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -507.206407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.206407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.606044 (E_RNA)
where:
Base-Base interactions energy: -337.912
where: short stacking energy: -143.264
Base-Backbone interact. energy: -0.509
local terms energy: -175.184402
where:
bonds (distance) C4'-P energy: -32.414
bonds (distance) P-C4' energy: -39.432
flat angles C4'-P-C4' energy: -32.414
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -49.202
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -472.738851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.738851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.256119 (E_RNA)
where:
Base-Base interactions energy: -315.939
where: short stacking energy: -141.497
Base-Backbone interact. energy: -0.208
local terms energy: -162.171037
where:
bonds (distance) C4'-P energy: -28.165
bonds (distance) P-C4' energy: -35.319
flat angles C4'-P-C4' energy: -32.622
flat angles P-C4'-P energy: -20.684
tors. eta vs tors. theta energy: -45.381
Dist. restrs. and SS energy: 5.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -419.043432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.043432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.027424 (E_RNA)
where:
Base-Base interactions energy: -287.130
where: short stacking energy: -125.695
Base-Backbone interact. energy: -0.039
local terms energy: -138.002039
where:
bonds (distance) C4'-P energy: -27.529
bonds (distance) P-C4' energy: -21.262
flat angles C4'-P-C4' energy: -33.458
flat angles P-C4'-P energy: -20.991
tors. eta vs tors. theta energy: -34.761
Dist. restrs. and SS energy: 4.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -285.641247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.641247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.974483 (E_RNA)
where:
Base-Base interactions energy: -164.627
where: short stacking energy: -73.686
Base-Backbone interact. energy: -0.558
local terms energy: -125.789771
where:
bonds (distance) C4'-P energy: -36.613
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -24.069
flat angles P-C4'-P energy: -23.959
tors. eta vs tors. theta energy: -14.131
Dist. restrs. and SS energy: 5.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -301.507892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.507892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.466446 (E_RNA)
where:
Base-Base interactions energy: -182.106
where: short stacking energy: -92.099
Base-Backbone interact. energy: -0.396
local terms energy: -125.964564
where:
bonds (distance) C4'-P energy: -30.442
bonds (distance) P-C4' energy: -35.955
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -17.825
Dist. restrs. and SS energy: 6.959 (S_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: 218
Temperature: 0.900000
Total energy: -582.184177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.184177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.023634 (E_RNA)
where:
Base-Base interactions energy: -397.146
where: short stacking energy: -182.654
Base-Backbone interact. energy: -0.006
local terms energy: -190.052167
where:
bonds (distance) C4'-P energy: -37.135
bonds (distance) P-C4' energy: -35.167
flat angles C4'-P-C4' energy: -33.687
flat angles P-C4'-P energy: -25.379
tors. eta vs tors. theta energy: -58.684
Dist. restrs. and SS energy: 4.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -566.366803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.366803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.521677 (E_RNA)
where:
Base-Base interactions energy: -399.271
where: short stacking energy: -166.653
Base-Backbone interact. energy: -0.021
local terms energy: -175.004832
where:
bonds (distance) C4'-P energy: -30.901
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -37.028
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -53.155
Dist. restrs. and SS energy: 6.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -547.848215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.848215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.555323 (E_RNA)
where:
Base-Base interactions energy: -368.775
where: short stacking energy: -145.563
Base-Backbone interact. energy: -0.340
local terms energy: -184.439912
where:
bonds (distance) C4'-P energy: -40.793
bonds (distance) P-C4' energy: -35.121
flat angles C4'-P-C4' energy: -36.997
flat angles P-C4'-P energy: -23.173
tors. eta vs tors. theta energy: -48.357
Dist. restrs. and SS energy: 5.707 (S_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: 218
Temperature: 1.050000
Total energy: -554.046141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.046141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.888479 (E_RNA)
where:
Base-Base interactions energy: -387.201
where: short stacking energy: -167.136
Base-Backbone interact. energy: -0.077
local terms energy: -172.610416
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -30.972
flat angles C4'-P-C4' energy: -37.151
flat angles P-C4'-P energy: -25.326
tors. eta vs tors. theta energy: -57.377
Dist. restrs. and SS energy: 5.842 (S_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: 218
Temperature: 1.100000
Total energy: -512.720465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.720465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.708875 (E_RNA)
where:
Base-Base interactions energy: -357.684
where: short stacking energy: -155.470
Base-Backbone interact. energy: 1.927
local terms energy: -163.581362
where:
bonds (distance) C4'-P energy: -33.183
bonds (distance) P-C4' energy: -33.264
flat angles C4'-P-C4' energy: -26.941
flat angles P-C4'-P energy: -28.444
tors. eta vs tors. theta energy: -41.749
Dist. restrs. and SS energy: 5.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -486.315682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.315682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.905895 (E_RNA)
where:
Base-Base interactions energy: -332.638
where: short stacking energy: -134.280
Base-Backbone interact. energy: -0.683
local terms energy: -159.585052
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -28.610
flat angles C4'-P-C4' energy: -36.257
flat angles P-C4'-P energy: -21.854
tors. eta vs tors. theta energy: -46.891
Dist. restrs. and SS energy: 6.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -418.816877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.816877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.254168 (E_RNA)
where:
Base-Base interactions energy: -286.387
where: short stacking energy: -124.527
Base-Backbone interact. energy: -0.169
local terms energy: -137.698636
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -33.052
flat angles C4'-P-C4' energy: -27.347
flat angles P-C4'-P energy: -23.331
tors. eta vs tors. theta energy: -31.804
Dist. restrs. and SS energy: 5.437 (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: 218
Temperature: 1.250000
Total energy: -446.730882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.730882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.363003 (E_RNA)
where:
Base-Base interactions energy: -321.384
where: short stacking energy: -124.875
Base-Backbone interact. energy: -0.784
local terms energy: -131.194997
where:
bonds (distance) C4'-P energy: -26.092
bonds (distance) P-C4' energy: -30.405
flat angles C4'-P-C4' energy: -27.045
flat angles P-C4'-P energy: -7.159
tors. eta vs tors. theta energy: -40.494
Dist. restrs. and SS energy: 6.632 (S_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: 218
Temperature: 1.300000
Total energy: -333.962997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.962997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.987032 (E_RNA)
where:
Base-Base interactions energy: -205.437
where: short stacking energy: -105.147
Base-Backbone interact. energy: -0.517
local terms energy: -134.033002
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -26.118
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -25.252
tors. eta vs tors. theta energy: -25.019
Dist. restrs. and SS energy: 6.024 (S_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: 218
Temperature: 1.350000
Total energy: -265.920220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.920220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.380412 (E_RNA)
where:
Base-Base interactions energy: -151.805
where: short stacking energy: -74.517
Base-Backbone interact. energy: -0.588
local terms energy: -118.986810
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -36.106
flat angles C4'-P-C4' energy: -29.597
flat angles P-C4'-P energy: -18.052
tors. eta vs tors. theta energy: -11.398
Dist. restrs. and SS energy: 5.460 (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: 7
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -579.438387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.438387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.825032 (E_RNA)
where:
Base-Base interactions energy: -396.391
where: short stacking energy: -193.439
Base-Backbone interact. energy: -0.427
local terms energy: -188.007211
where:
bonds (distance) C4'-P energy: -32.611
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -41.629
flat angles P-C4'-P energy: -28.372
tors. eta vs tors. theta energy: -58.255
Dist. restrs. and SS energy: 5.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -565.599130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.599130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.920313 (E_RNA)
where:
Base-Base interactions energy: -391.080
where: short stacking energy: -168.968
Base-Backbone interact. energy: -0.570
local terms energy: -182.929081
where:
bonds (distance) C4'-P energy: -31.630
bonds (distance) P-C4' energy: -39.777
flat angles C4'-P-C4' energy: -37.114
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -55.764
Dist. restrs. and SS energy: 8.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -540.090219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.090219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.572832 (E_RNA)
where:
Base-Base interactions energy: -379.552
where: short stacking energy: -152.258
Base-Backbone interact. energy: -0.071
local terms energy: -165.949652
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -26.177
flat angles C4'-P-C4' energy: -38.919
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -50.973
Dist. restrs. and SS energy: 5.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -542.648073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.648073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.225341 (E_RNA)
where:
Base-Base interactions energy: -376.715
where: short stacking energy: -156.358
Base-Backbone interact. energy: -0.973
local terms energy: -171.537242
where:
bonds (distance) C4'-P energy: -30.735
bonds (distance) P-C4' energy: -32.001
flat angles C4'-P-C4' energy: -33.062
flat angles P-C4'-P energy: -27.333
tors. eta vs tors. theta energy: -48.407
Dist. restrs. and SS energy: 6.577 (S_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: 219
Temperature: 1.100000
Total energy: -528.184217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.184217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.748990 (E_RNA)
where:
Base-Base interactions energy: -369.841
where: short stacking energy: -164.163
Base-Backbone interact. energy: 1.005
local terms energy: -165.913156
where:
bonds (distance) C4'-P energy: -27.972
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -37.130
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -52.516
Dist. restrs. and SS energy: 6.565 (S_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: 219
Temperature: 1.150000
Total energy: -497.052989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.052989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.564185 (E_RNA)
where:
Base-Base interactions energy: -339.603
where: short stacking energy: -138.893
Base-Backbone interact. energy: -0.904
local terms energy: -164.057444
where:
bonds (distance) C4'-P energy: -31.469
bonds (distance) P-C4' energy: -24.378
flat angles C4'-P-C4' energy: -38.751
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -45.862
Dist. restrs. and SS energy: 7.511 (S_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: 219
Temperature: 1.200000
Total energy: -399.943473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.943473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.609927 (E_RNA)
where:
Base-Base interactions energy: -266.616
where: short stacking energy: -114.888
Base-Backbone interact. energy: 0.297
local terms energy: -140.153588
where:
bonds (distance) C4'-P energy: -26.043
bonds (distance) P-C4' energy: -34.553
flat angles C4'-P-C4' energy: -23.641
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -32.734
Dist. restrs. and SS energy: 5.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -348.039016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.039016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.899010 (E_RNA)
where:
Base-Base interactions energy: -218.854
where: short stacking energy: -110.007
Base-Backbone interact. energy: -0.170
local terms energy: -135.874637
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -28.700
flat angles C4'-P-C4' energy: -27.745
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -31.018
Dist. restrs. and SS energy: 6.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -373.748902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.748902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.448837 (E_RNA)
where:
Base-Base interactions energy: -244.030
where: short stacking energy: -104.302
Base-Backbone interact. energy: -0.148
local terms energy: -135.270728
where:
bonds (distance) C4'-P energy: -28.663
bonds (distance) P-C4' energy: -31.776
flat angles C4'-P-C4' energy: -21.554
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -27.885
Dist. restrs. and SS energy: 5.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -261.979299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.979299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.538593 (E_RNA)
where:
Base-Base interactions energy: -149.310
where: short stacking energy: -70.229
Base-Backbone interact. energy: -1.472
local terms energy: -119.875582
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -31.269
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -18.900
Dist. restrs. and SS energy: 8.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -573.549992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.549992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.746181 (E_RNA)
where:
Base-Base interactions energy: -389.208
where: short stacking energy: -177.465
Base-Backbone interact. energy: -0.002
local terms energy: -190.535449
where:
bonds (distance) C4'-P energy: -34.461
bonds (distance) P-C4' energy: -32.070
flat angles C4'-P-C4' energy: -36.350
flat angles P-C4'-P energy: -26.916
tors. eta vs tors. theta energy: -60.738
Dist. restrs. and SS energy: 6.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -565.550382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.550382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.076621 (E_RNA)
where:
Base-Base interactions energy: -378.129
where: short stacking energy: -164.202
Base-Backbone interact. energy: 0.860
local terms energy: -193.806848
where:
bonds (distance) C4'-P energy: -31.700
bonds (distance) P-C4' energy: -36.091
flat angles C4'-P-C4' energy: -42.213
flat angles P-C4'-P energy: -28.524
tors. eta vs tors. theta energy: -55.278
Dist. restrs. and SS energy: 5.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -546.526750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.526750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.320286 (E_RNA)
where:
Base-Base interactions energy: -382.263
where: short stacking energy: -157.869
Base-Backbone interact. energy: -1.444
local terms energy: -169.613311
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -37.097
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -24.882
tors. eta vs tors. theta energy: -48.254
Dist. restrs. and SS energy: 6.794 (S_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: 220
Temperature: 1.050000
Total energy: -540.785872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.785872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.835105 (E_RNA)
where:
Base-Base interactions energy: -376.053
where: short stacking energy: -163.151
Base-Backbone interact. energy: 0.265
local terms energy: -170.046985
where:
bonds (distance) C4'-P energy: -31.262
bonds (distance) P-C4' energy: -27.514
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -28.839
tors. eta vs tors. theta energy: -50.493
Dist. restrs. and SS energy: 5.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -492.172638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.172638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.897776 (E_RNA)
where:
Base-Base interactions energy: -339.191
where: short stacking energy: -148.833
Base-Backbone interact. energy: -0.719
local terms energy: -159.987909
where:
bonds (distance) C4'-P energy: -33.326
bonds (distance) P-C4' energy: -32.992
flat angles C4'-P-C4' energy: -28.855
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -41.241
Dist. restrs. and SS energy: 7.725 (S_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: 220
Temperature: 1.150000
Total energy: -486.697608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.697608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.212827 (E_RNA)
where:
Base-Base interactions energy: -332.341
where: short stacking energy: -147.999
Base-Backbone interact. energy: -0.588
local terms energy: -159.283215
where:
bonds (distance) C4'-P energy: -29.629
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -35.112
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -49.512
Dist. restrs. and SS energy: 5.515 (S_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: 220
Temperature: 1.200000
Total energy: -430.467945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.467945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.713521 (E_RNA)
where:
Base-Base interactions energy: -299.884
where: short stacking energy: -138.770
Base-Backbone interact. energy: 1.123
local terms energy: -137.952665
where:
bonds (distance) C4'-P energy: -14.551
bonds (distance) P-C4' energy: -29.996
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -33.020
Dist. restrs. and SS energy: 6.246 (S_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: 220
Temperature: 1.250000
Total energy: -359.599694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.599694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.996087 (E_RNA)
where:
Base-Base interactions energy: -233.540
where: short stacking energy: -110.377
Base-Backbone interact. energy: 1.710
local terms energy: -134.165887
where:
bonds (distance) C4'-P energy: -28.816
bonds (distance) P-C4' energy: -30.623
flat angles C4'-P-C4' energy: -24.075
flat angles P-C4'-P energy: -18.433
tors. eta vs tors. theta energy: -32.218
Dist. restrs. and SS energy: 6.396 (S_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: 220
Temperature: 1.300000
Total energy: -394.420535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.420535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.215736 (E_RNA)
where:
Base-Base interactions energy: -272.978
where: short stacking energy: -119.790
Base-Backbone interact. energy: 0.596
local terms energy: -126.834321
where:
bonds (distance) C4'-P energy: -26.609
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -31.284
flat angles P-C4'-P energy: -18.215
tors. eta vs tors. theta energy: -25.531
Dist. restrs. and SS energy: 4.795 (S_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: 220
Temperature: 1.350000
Total energy: -216.672039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.672039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.136890 (E_RNA)
where:
Base-Base interactions energy: -121.385
where: short stacking energy: -56.482
Base-Backbone interact. energy: -0.599
local terms energy: -103.152939
where:
bonds (distance) C4'-P energy: -28.944
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -22.925
flat angles P-C4'-P energy: -13.690
tors. eta vs tors. theta energy: -7.191
Dist. restrs. and SS energy: 8.465 (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: 7
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -575.063259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.063259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.256970 (E_RNA)
where:
Base-Base interactions energy: -392.782
where: short stacking energy: -177.128
Base-Backbone interact. energy: -0.163
local terms energy: -188.311932
where:
bonds (distance) C4'-P energy: -31.134
bonds (distance) P-C4' energy: -39.787
flat angles C4'-P-C4' energy: -40.587
flat angles P-C4'-P energy: -25.451
tors. eta vs tors. theta energy: -51.353
Dist. restrs. and SS energy: 6.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -561.682095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.682095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.425671 (E_RNA)
where:
Base-Base interactions energy: -384.548
where: short stacking energy: -157.261
Base-Backbone interact. energy: -0.887
local terms energy: -183.447241
where:
bonds (distance) C4'-P energy: -31.729
bonds (distance) P-C4' energy: -36.466
flat angles C4'-P-C4' energy: -36.232
flat angles P-C4'-P energy: -28.415
tors. eta vs tors. theta energy: -50.604
Dist. restrs. and SS energy: 6.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -557.421439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.421439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.522426 (E_RNA)
where:
Base-Base interactions energy: -385.154
where: short stacking energy: -175.687
Base-Backbone interact. energy: -0.855
local terms energy: -177.512714
where:
bonds (distance) C4'-P energy: -32.416
bonds (distance) P-C4' energy: -35.411
flat angles C4'-P-C4' energy: -36.989
flat angles P-C4'-P energy: -17.490
tors. eta vs tors. theta energy: -55.206
Dist. restrs. and SS energy: 6.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -516.620991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.620991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.837103 (E_RNA)
where:
Base-Base interactions energy: -339.222
where: short stacking energy: -155.326
Base-Backbone interact. energy: -0.312
local terms energy: -182.303159
where:
bonds (distance) C4'-P energy: -34.277
bonds (distance) P-C4' energy: -35.926
flat angles C4'-P-C4' energy: -41.075
flat angles P-C4'-P energy: -25.673
tors. eta vs tors. theta energy: -45.353
Dist. restrs. and SS energy: 5.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -506.406565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.406565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.791572 (E_RNA)
where:
Base-Base interactions energy: -348.956
where: short stacking energy: -143.671
Base-Backbone interact. energy: -0.390
local terms energy: -164.445066
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -26.262
tors. eta vs tors. theta energy: -46.647
Dist. restrs. and SS energy: 7.385 (S_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: 221
Temperature: 1.150000
Total energy: -457.092385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.092385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.503610 (E_RNA)
where:
Base-Base interactions energy: -314.802
where: short stacking energy: -131.517
Base-Backbone interact. energy: -0.473
local terms energy: -147.229173
where:
bonds (distance) C4'-P energy: -23.588
bonds (distance) P-C4' energy: -34.339
flat angles C4'-P-C4' energy: -21.849
flat angles P-C4'-P energy: -25.051
tors. eta vs tors. theta energy: -42.401
Dist. restrs. and SS energy: 5.411 (S_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: 221
Temperature: 1.200000
Total energy: -421.975784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.975784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.181097 (E_RNA)
where:
Base-Base interactions energy: -277.673
where: short stacking energy: -134.364
Base-Backbone interact. energy: 0.344
local terms energy: -151.852535
where:
bonds (distance) C4'-P energy: -18.670
bonds (distance) P-C4' energy: -34.243
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -39.175
Dist. restrs. and SS energy: 7.205 (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: 8
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -432.054243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.054243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.611741 (E_RNA)
where:
Base-Base interactions energy: -280.941
where: short stacking energy: -123.308
Base-Backbone interact. energy: 0.653
local terms energy: -158.323774
where:
bonds (distance) C4'-P energy: -29.760
bonds (distance) P-C4' energy: -33.206
flat angles C4'-P-C4' energy: -30.134
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -40.639
Dist. restrs. and SS energy: 6.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -321.658471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.658471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.251696 (E_RNA)
where:
Base-Base interactions energy: -194.603
where: short stacking energy: -78.448
Base-Backbone interact. energy: -1.543
local terms energy: -132.105653
where:
bonds (distance) C4'-P energy: -32.182
bonds (distance) P-C4' energy: -26.318
flat angles C4'-P-C4' energy: -29.525
flat angles P-C4'-P energy: -20.434
tors. eta vs tors. theta energy: -23.647
Dist. restrs. and SS energy: 6.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -236.164060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.164060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.941453 (E_RNA)
where:
Base-Base interactions energy: -129.404
where: short stacking energy: -60.161
Base-Backbone interact. energy: 1.372
local terms energy: -113.909608
where:
bonds (distance) C4'-P energy: -30.161
bonds (distance) P-C4' energy: -30.546
flat angles C4'-P-C4' energy: -30.426
flat angles P-C4'-P energy: -12.631
tors. eta vs tors. theta energy: -10.146
Dist. restrs. and SS energy: 5.777 (S_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: 222
Temperature: 0.900000
Total energy: -573.142593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.142593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.044855 (E_RNA)
where:
Base-Base interactions energy: -392.593
where: short stacking energy: -169.463
Base-Backbone interact. energy: -0.510
local terms energy: -189.516850
where:
bonds (distance) C4'-P energy: -39.997
bonds (distance) P-C4' energy: -33.843
flat angles C4'-P-C4' energy: -33.798
flat angles P-C4'-P energy: -25.277
tors. eta vs tors. theta energy: -56.602
Dist. restrs. and SS energy: 6.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.575 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -560.208024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.208024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.574449 (E_RNA)
where:
Base-Base interactions energy: -384.862
where: short stacking energy: -167.304
Base-Backbone interact. energy: -0.779
local terms energy: -181.923008
where:
bonds (distance) C4'-P energy: -33.955
bonds (distance) P-C4' energy: -31.141
flat angles C4'-P-C4' energy: -34.898
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -58.031
Dist. restrs. and SS energy: 6.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -565.398789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.398789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.808282 (E_RNA)
where:
Base-Base interactions energy: -392.352
where: short stacking energy: -175.310
Base-Backbone interact. energy: -0.424
local terms energy: -178.032102
where:
bonds (distance) C4'-P energy: -32.154
bonds (distance) P-C4' energy: -32.474
flat angles C4'-P-C4' energy: -35.971
flat angles P-C4'-P energy: -26.118
tors. eta vs tors. theta energy: -51.314
Dist. restrs. and SS energy: 5.409 (S_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: 222
Temperature: 1.050000
Total energy: -528.584659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.584659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.926552 (E_RNA)
where:
Base-Base interactions energy: -372.697
where: short stacking energy: -170.845
Base-Backbone interact. energy: -0.163
local terms energy: -162.066557
where:
bonds (distance) C4'-P energy: -16.126
bonds (distance) P-C4' energy: -31.276
flat angles C4'-P-C4' energy: -38.553
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -52.533
Dist. restrs. and SS energy: 6.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -485.711749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.711749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.944573 (E_RNA)
where:
Base-Base interactions energy: -339.647
where: short stacking energy: -145.420
Base-Backbone interact. energy: 0.084
local terms energy: -152.381960
where:
bonds (distance) C4'-P energy: -24.050
bonds (distance) P-C4' energy: -35.073
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -25.572
tors. eta vs tors. theta energy: -38.980
Dist. restrs. and SS energy: 6.233 (S_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: 222
Temperature: 1.150000
Total energy: -434.375844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.375844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.788463 (E_RNA)
where:
Base-Base interactions energy: -292.812
where: short stacking energy: -123.298
Base-Backbone interact. energy: 0.595
local terms energy: -149.773628
where:
bonds (distance) C4'-P energy: -20.695
bonds (distance) P-C4' energy: -24.536
flat angles C4'-P-C4' energy: -35.385
flat angles P-C4'-P energy: -24.106
tors. eta vs tors. theta energy: -45.051
Dist. restrs. and SS energy: 7.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -455.288045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.288045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.372338 (E_RNA)
where:
Base-Base interactions energy: -301.498
where: short stacking energy: -126.251
Base-Backbone interact. energy: -1.248
local terms energy: -161.001530
where:
bonds (distance) C4'-P energy: -29.626
bonds (distance) P-C4' energy: -35.669
flat angles C4'-P-C4' energy: -36.578
flat angles P-C4'-P energy: -18.276
tors. eta vs tors. theta energy: -40.852
Dist. restrs. and SS energy: 7.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -409.913877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.913877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.215890 (E_RNA)
where:
Base-Base interactions energy: -276.790
where: short stacking energy: -123.016
Base-Backbone interact. energy: -0.718
local terms energy: -140.800250
where:
bonds (distance) C4'-P energy: -24.646
bonds (distance) P-C4' energy: -21.492
flat angles C4'-P-C4' energy: -35.867
flat angles P-C4'-P energy: -22.358
tors. eta vs tors. theta energy: -36.437
Dist. restrs. and SS energy: 8.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -331.917687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.917687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.415575 (E_RNA)
where:
Base-Base interactions energy: -219.768
where: short stacking energy: -90.841
Base-Backbone interact. energy: -0.579
local terms energy: -117.068167
where:
bonds (distance) C4'-P energy: -23.227
bonds (distance) P-C4' energy: -26.015
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -13.535
tors. eta vs tors. theta energy: -27.551
Dist. restrs. and SS energy: 5.498 (S_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: 222
Temperature: 1.350000
Total energy: -239.839374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.839374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.943472 (E_RNA)
where:
Base-Base interactions energy: -142.709
where: short stacking energy: -59.388
Base-Backbone interact. energy: -0.325
local terms energy: -102.910219
where:
bonds (distance) C4'-P energy: -19.491
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -18.543
tors. eta vs tors. theta energy: -1.643
Dist. restrs. and SS energy: 6.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -569.724369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.724369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.019697 (E_RNA)
where:
Base-Base interactions energy: -388.779
where: short stacking energy: -165.798
Base-Backbone interact. energy: -0.839
local terms energy: -186.401454
where:
bonds (distance) C4'-P energy: -34.401
bonds (distance) P-C4' energy: -35.844
flat angles C4'-P-C4' energy: -32.419
flat angles P-C4'-P energy: -27.297
tors. eta vs tors. theta energy: -56.441
Dist. restrs. and SS energy: 6.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -569.051189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.051189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.549817 (E_RNA)
where:
Base-Base interactions energy: -392.091
where: short stacking energy: -182.516
Base-Backbone interact. energy: -0.038
local terms energy: -183.420883
where:
bonds (distance) C4'-P energy: -29.280
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -35.655
flat angles P-C4'-P energy: -27.260
tors. eta vs tors. theta energy: -59.114
Dist. restrs. and SS energy: 6.499 (S_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: 223
Temperature: 1.000000
Total energy: -555.209571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.209571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.707026 (E_RNA)
where:
Base-Base interactions energy: -382.786
where: short stacking energy: -163.360
Base-Backbone interact. energy: -0.054
local terms energy: -177.866624
where:
bonds (distance) C4'-P energy: -35.000
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -33.424
flat angles P-C4'-P energy: -28.370
tors. eta vs tors. theta energy: -54.017
Dist. restrs. and SS energy: 5.497 (S_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: 223
Temperature: 1.050000
Total energy: -501.719131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.719131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.998772 (E_RNA)
where:
Base-Base interactions energy: -345.425
where: short stacking energy: -160.122
Base-Backbone interact. energy: -0.817
local terms energy: -160.756922
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -31.790
flat angles C4'-P-C4' energy: -34.957
flat angles P-C4'-P energy: -18.751
tors. eta vs tors. theta energy: -50.128
Dist. restrs. and SS energy: 5.280 (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: 10
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -511.733383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.733383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.455668 (E_RNA)
where:
Base-Base interactions energy: -351.845
where: short stacking energy: -152.530
Base-Backbone interact. energy: -0.638
local terms energy: -165.972718
where:
bonds (distance) C4'-P energy: -22.374
bonds (distance) P-C4' energy: -37.709
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -24.618
tors. eta vs tors. theta energy: -49.182
Dist. restrs. and SS energy: 6.722 (S_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: 223
Temperature: 1.150000
Total energy: -459.654119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.654119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.181812 (E_RNA)
where:
Base-Base interactions energy: -312.864
where: short stacking energy: -134.753
Base-Backbone interact. energy: 0.696
local terms energy: -155.013744
where:
bonds (distance) C4'-P energy: -29.884
bonds (distance) P-C4' energy: -33.768
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -43.332
Dist. restrs. and SS energy: 7.528 (S_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: 223
Temperature: 1.200000
Total energy: -438.469410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.469410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.486082 (E_RNA)
where:
Base-Base interactions energy: -302.144
where: short stacking energy: -133.504
Base-Backbone interact. energy: 0.739
local terms energy: -143.081475
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -25.989
flat angles C4'-P-C4' energy: -29.483
flat angles P-C4'-P energy: -19.838
tors. eta vs tors. theta energy: -39.915
Dist. restrs. and SS energy: 6.017 (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: 4
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -409.187362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.187362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.180292 (E_RNA)
where:
Base-Base interactions energy: -269.846
where: short stacking energy: -127.898
Base-Backbone interact. energy: -0.400
local terms energy: -144.935072
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -26.730
tors. eta vs tors. theta energy: -39.682
Dist. restrs. and SS energy: 5.993 (S_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: 223
Temperature: 1.300000
Total energy: -323.061825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.061825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.244924 (E_RNA)
where:
Base-Base interactions energy: -207.724
where: short stacking energy: -102.183
Base-Backbone interact. energy: -0.289
local terms energy: -122.302529
where:
bonds (distance) C4'-P energy: -22.260
bonds (distance) P-C4' energy: -30.169
flat angles C4'-P-C4' energy: -26.910
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -26.322
Dist. restrs. and SS energy: 6.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -226.229551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.229551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.094448 (E_RNA)
where:
Base-Base interactions energy: -128.604
where: short stacking energy: -65.194
Base-Backbone interact. energy: -0.720
local terms energy: -101.770474
where:
bonds (distance) C4'-P energy: -25.022
bonds (distance) P-C4' energy: -31.328
flat angles C4'-P-C4' energy: -16.185
flat angles P-C4'-P energy: -14.183
tors. eta vs tors. theta energy: -15.052
Dist. restrs. and SS energy: 4.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -587.243434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.243434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.544383 (E_RNA)
where:
Base-Base interactions energy: -401.460
where: short stacking energy: -188.401
Base-Backbone interact. energy: -0.013
local terms energy: -191.071416
where:
bonds (distance) C4'-P energy: -34.341
bonds (distance) P-C4' energy: -31.458
flat angles C4'-P-C4' energy: -37.154
flat angles P-C4'-P energy: -27.934
tors. eta vs tors. theta energy: -60.185
Dist. restrs. and SS energy: 5.301 (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: 224
Temperature: 0.950000
Total energy: -564.068698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.068698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.834008 (E_RNA)
where:
Base-Base interactions energy: -382.321
where: short stacking energy: -169.049
Base-Backbone interact. energy: -0.425
local terms energy: -187.606376
where:
bonds (distance) C4'-P energy: -37.704
bonds (distance) P-C4' energy: -30.640
flat angles C4'-P-C4' energy: -36.914
flat angles P-C4'-P energy: -28.535
tors. eta vs tors. theta energy: -53.815
Dist. restrs. and SS energy: 5.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -537.112423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.112423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.879113 (E_RNA)
where:
Base-Base interactions energy: -370.417
where: short stacking energy: -154.797
Base-Backbone interact. energy: -0.362
local terms energy: -173.100078
where:
bonds (distance) C4'-P energy: -28.270
bonds (distance) P-C4' energy: -32.539
flat angles C4'-P-C4' energy: -37.322
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -54.078
Dist. restrs. and SS energy: 6.767 (S_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: 224
Temperature: 1.050000
Total energy: -512.893261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.893261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.777064 (E_RNA)
where:
Base-Base interactions energy: -354.501
where: short stacking energy: -158.599
Base-Backbone interact. energy: -0.274
local terms energy: -165.001606
where:
bonds (distance) C4'-P energy: -32.321
bonds (distance) P-C4' energy: -33.812
flat angles C4'-P-C4' energy: -26.255
flat angles P-C4'-P energy: -25.075
tors. eta vs tors. theta energy: -47.539
Dist. restrs. and SS energy: 6.884 (S_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: 224
Temperature: 1.100000
Total energy: -480.250906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.250906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.160293 (E_RNA)
where:
Base-Base interactions energy: -316.606
where: short stacking energy: -135.467
Base-Backbone interact. energy: 0.177
local terms energy: -169.731007
where:
bonds (distance) C4'-P energy: -31.507
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -31.510
tors. eta vs tors. theta energy: -48.091
Dist. restrs. and SS energy: 5.909 (S_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: 224
Temperature: 1.150000
Total energy: -453.437853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.437853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.003505 (E_RNA)
where:
Base-Base interactions energy: -301.764
where: short stacking energy: -145.206
Base-Backbone interact. energy: -0.131
local terms energy: -157.108148
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -35.881
flat angles C4'-P-C4' energy: -33.294
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -46.679
Dist. restrs. and SS energy: 5.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -452.046498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.046498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.630498 (E_RNA)
where:
Base-Base interactions energy: -319.212
where: short stacking energy: -140.479
Base-Backbone interact. energy: -0.720
local terms energy: -140.236840
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -25.893
flat angles C4'-P-C4' energy: -23.747
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -41.852
Dist. restrs. and SS energy: 7.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -430.505749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.505749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.629447 (E_RNA)
where:
Base-Base interactions energy: -275.818
where: short stacking energy: -127.664
Base-Backbone interact. energy: -0.928
local terms energy: -159.883833
where:
bonds (distance) C4'-P energy: -26.429
bonds (distance) P-C4' energy: -38.782
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -44.048
Dist. restrs. and SS energy: 6.124 (S_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: 224
Temperature: 1.300000
Total energy: -322.112210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.112210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.206279 (E_RNA)
where:
Base-Base interactions energy: -207.892
where: short stacking energy: -95.372
Base-Backbone interact. energy: -0.168
local terms energy: -121.435997
where:
bonds (distance) C4'-P energy: -23.263
bonds (distance) P-C4' energy: -32.292
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -9.686
tors. eta vs tors. theta energy: -27.879
Dist. restrs. and SS energy: 7.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -152.609990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.609990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.608577 (E_RNA)
where:
Base-Base interactions energy: -70.903
where: short stacking energy: -42.379
Base-Backbone interact. energy: -0.361
local terms energy: -87.344024
where:
bonds (distance) C4'-P energy: -23.561
bonds (distance) P-C4' energy: -33.177
flat angles C4'-P-C4' energy: -17.136
flat angles P-C4'-P energy: -11.592
tors. eta vs tors. theta energy: -1.878
Dist. restrs. and SS energy: 5.999 (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: 6
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -587.196623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.196623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.583370 (E_RNA)
where:
Base-Base interactions energy: -401.527
where: short stacking energy: -181.863
Base-Backbone interact. energy: -0.228
local terms energy: -191.828348
where:
bonds (distance) C4'-P energy: -37.446
bonds (distance) P-C4' energy: -31.644
flat angles C4'-P-C4' energy: -36.840
flat angles P-C4'-P energy: -26.307
tors. eta vs tors. theta energy: -59.591
Dist. restrs. and SS energy: 6.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -574.201819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.201819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.610778 (E_RNA)
where:
Base-Base interactions energy: -397.261
where: short stacking energy: -175.952
Base-Backbone interact. energy: -0.239
local terms energy: -182.110788
where:
bonds (distance) C4'-P energy: -33.957
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -36.210
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -58.115
Dist. restrs. and SS energy: 5.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -536.224436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.224436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.149643 (E_RNA)
where:
Base-Base interactions energy: -354.776
where: short stacking energy: -159.399
Base-Backbone interact. energy: -0.537
local terms energy: -187.836209
where:
bonds (distance) C4'-P energy: -34.935
bonds (distance) P-C4' energy: -39.259
flat angles C4'-P-C4' energy: -34.130
flat angles P-C4'-P energy: -31.036
tors. eta vs tors. theta energy: -48.477
Dist. restrs. and SS energy: 6.925 (S_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: 225
Temperature: 1.050000
Total energy: -508.312892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.312892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.121158 (E_RNA)
where:
Base-Base interactions energy: -354.284
where: short stacking energy: -143.174
Base-Backbone interact. energy: -0.370
local terms energy: -159.467215
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -28.965
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -50.948
Dist. restrs. and SS energy: 5.808 (S_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: 225
Temperature: 1.100000
Total energy: -474.123199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.123199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.358482 (E_RNA)
where:
Base-Base interactions energy: -317.518
where: short stacking energy: -127.975
Base-Backbone interact. energy: -0.181
local terms energy: -162.659885
where:
bonds (distance) C4'-P energy: -31.163
bonds (distance) P-C4' energy: -34.833
flat angles C4'-P-C4' energy: -28.663
flat angles P-C4'-P energy: -31.066
tors. eta vs tors. theta energy: -36.934
Dist. restrs. and SS energy: 6.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -441.840002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.840002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.467835 (E_RNA)
where:
Base-Base interactions energy: -307.041
where: short stacking energy: -125.030
Base-Backbone interact. energy: -0.410
local terms energy: -141.016624
where:
bonds (distance) C4'-P energy: -19.734
bonds (distance) P-C4' energy: -30.831
flat angles C4'-P-C4' energy: -30.436
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -36.393
Dist. restrs. and SS energy: 6.628 (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: 8
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -424.699892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.699892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.887041 (E_RNA)
where:
Base-Base interactions energy: -274.728
where: short stacking energy: -116.068
Base-Backbone interact. energy: -0.272
local terms energy: -155.479438
where:
bonds (distance) C4'-P energy: -31.899
bonds (distance) P-C4' energy: -32.807
flat angles C4'-P-C4' energy: -34.782
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -35.594
Dist. restrs. and SS energy: 5.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -391.832713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.832713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.539618 (E_RNA)
where:
Base-Base interactions energy: -268.633
where: short stacking energy: -113.657
Base-Backbone interact. energy: 2.152
local terms energy: -132.058420
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -26.458
flat angles C4'-P-C4' energy: -35.284
flat angles P-C4'-P energy: -13.302
tors. eta vs tors. theta energy: -26.208
Dist. restrs. and SS energy: 6.707 (S_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: 225
Temperature: 1.300000
Total energy: -321.944310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.944310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.878389 (E_RNA)
where:
Base-Base interactions energy: -197.077
where: short stacking energy: -104.854
Base-Backbone interact. energy: -0.181
local terms energy: -131.620348
where:
bonds (distance) C4'-P energy: -28.248
bonds (distance) P-C4' energy: -27.421
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -23.684
Dist. restrs. and SS energy: 6.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -212.852686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.852686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.159895 (E_RNA)
where:
Base-Base interactions energy: -101.825
where: short stacking energy: -58.655
Base-Backbone interact. energy: -0.538
local terms energy: -114.797058
where:
bonds (distance) C4'-P energy: -26.120
bonds (distance) P-C4' energy: -29.521
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -7.864
Dist. restrs. and SS energy: 4.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -584.093600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.093600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.873351 (E_RNA)
where:
Base-Base interactions energy: -399.373
where: short stacking energy: -179.871
Base-Backbone interact. energy: -0.034
local terms energy: -190.466332
where:
bonds (distance) C4'-P energy: -35.293
bonds (distance) P-C4' energy: -38.353
flat angles C4'-P-C4' energy: -37.130
flat angles P-C4'-P energy: -18.614
tors. eta vs tors. theta energy: -61.076
Dist. restrs. and SS energy: 5.780 (S_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: 226
Temperature: 0.950000
Total energy: -557.045803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.045803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.215255 (E_RNA)
where:
Base-Base interactions energy: -389.541
where: short stacking energy: -170.287
Base-Backbone interact. energy: -0.673
local terms energy: -174.601021
where:
bonds (distance) C4'-P energy: -35.208
bonds (distance) P-C4' energy: -29.039
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -24.913
tors. eta vs tors. theta energy: -52.869
Dist. restrs. and SS energy: 7.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -545.282150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.282150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.517717 (E_RNA)
where:
Base-Base interactions energy: -381.658
where: short stacking energy: -153.068
Base-Backbone interact. energy: -0.778
local terms energy: -168.081662
where:
bonds (distance) C4'-P energy: -32.604
bonds (distance) P-C4' energy: -33.841
flat angles C4'-P-C4' energy: -36.369
flat angles P-C4'-P energy: -19.070
tors. eta vs tors. theta energy: -46.197
Dist. restrs. and SS energy: 5.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -518.378196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.378196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.896761 (E_RNA)
where:
Base-Base interactions energy: -354.387
where: short stacking energy: -153.320
Base-Backbone interact. energy: -0.057
local terms energy: -170.452946
where:
bonds (distance) C4'-P energy: -33.185
bonds (distance) P-C4' energy: -33.079
flat angles C4'-P-C4' energy: -36.927
flat angles P-C4'-P energy: -13.000
tors. eta vs tors. theta energy: -54.263
Dist. restrs. and SS energy: 6.519 (S_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: 226
Temperature: 1.100000
Total energy: -479.767722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.767722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.988412 (E_RNA)
where:
Base-Base interactions energy: -318.210
where: short stacking energy: -136.607
Base-Backbone interact. energy: -0.040
local terms energy: -167.738378
where:
bonds (distance) C4'-P energy: -33.073
bonds (distance) P-C4' energy: -36.271
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -23.375
tors. eta vs tors. theta energy: -43.484
Dist. restrs. and SS energy: 6.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -478.090639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.090639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.078175 (E_RNA)
where:
Base-Base interactions energy: -332.070
where: short stacking energy: -136.944
Base-Backbone interact. energy: 0.312
local terms energy: -151.320374
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -32.239
flat angles C4'-P-C4' energy: -36.041
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -35.698
Dist. restrs. and SS energy: 4.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -373.412026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.412026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.115438 (E_RNA)
where:
Base-Base interactions energy: -248.370
where: short stacking energy: -113.859
Base-Backbone interact. energy: -0.920
local terms energy: -129.825257
where:
bonds (distance) C4'-P energy: -23.551
bonds (distance) P-C4' energy: -31.604
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -15.418
tors. eta vs tors. theta energy: -30.028
Dist. restrs. and SS energy: 5.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -388.057895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.057895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.455477 (E_RNA)
where:
Base-Base interactions energy: -253.392
where: short stacking energy: -117.408
Base-Backbone interact. energy: -1.297
local terms energy: -140.766887
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -36.341
flat angles C4'-P-C4' energy: -25.443
flat angles P-C4'-P energy: -15.783
tors. eta vs tors. theta energy: -34.630
Dist. restrs. and SS energy: 7.398 (S_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: 226
Temperature: 1.300000
Total energy: -313.115189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.115189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.777796 (E_RNA)
where:
Base-Base interactions energy: -211.018
where: short stacking energy: -101.164
Base-Backbone interact. energy: 6.436
local terms energy: -117.195283
where:
bonds (distance) C4'-P energy: -23.660
bonds (distance) P-C4' energy: -29.156
flat angles C4'-P-C4' energy: -28.349
flat angles P-C4'-P energy: -13.578
tors. eta vs tors. theta energy: -22.452
Dist. restrs. and SS energy: 8.663 (S_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: 226
Temperature: 1.350000
Total energy: -279.278444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.278444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.490988 (E_RNA)
where:
Base-Base interactions energy: -156.538
where: short stacking energy: -81.384
Base-Backbone interact. energy: -0.925
local terms energy: -128.028014
where:
bonds (distance) C4'-P energy: -28.873
bonds (distance) P-C4' energy: -34.942
flat angles C4'-P-C4' energy: -23.842
flat angles P-C4'-P energy: -18.750
tors. eta vs tors. theta energy: -21.621
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -585.428827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.428827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.262774 (E_RNA)
where:
Base-Base interactions energy: -407.271
where: short stacking energy: -182.997
Base-Backbone interact. energy: -0.006
local terms energy: -184.985633
where:
bonds (distance) C4'-P energy: -34.452
bonds (distance) P-C4' energy: -34.783
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -57.818
Dist. restrs. and SS energy: 6.834 (S_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: 227
Temperature: 0.950000
Total energy: -570.851299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.851299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.184458 (E_RNA)
where:
Base-Base interactions energy: -389.375
where: short stacking energy: -166.501
Base-Backbone interact. energy: -0.278
local terms energy: -186.532013
where:
bonds (distance) C4'-P energy: -33.902
bonds (distance) P-C4' energy: -35.569
flat angles C4'-P-C4' energy: -39.470
flat angles P-C4'-P energy: -25.348
tors. eta vs tors. theta energy: -52.244
Dist. restrs. and SS energy: 5.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -553.998979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.998979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.893158 (E_RNA)
where:
Base-Base interactions energy: -390.167
where: short stacking energy: -166.585
Base-Backbone interact. energy: -0.142
local terms energy: -168.583861
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -32.715
flat angles P-C4'-P energy: -28.146
tors. eta vs tors. theta energy: -52.694
Dist. restrs. and SS energy: 4.894 (S_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: 227
Temperature: 1.050000
Total energy: -525.941579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.941579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.218450 (E_RNA)
where:
Base-Base interactions energy: -366.379
where: short stacking energy: -152.430
Base-Backbone interact. energy: -0.135
local terms energy: -165.704310
where:
bonds (distance) C4'-P energy: -26.144
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -24.250
tors. eta vs tors. theta energy: -50.538
Dist. restrs. and SS energy: 6.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -511.944685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.944685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.430670 (E_RNA)
where:
Base-Base interactions energy: -356.283
where: short stacking energy: -145.877
Base-Backbone interact. energy: -0.238
local terms energy: -160.245659
where:
bonds (distance) C4'-P energy: -28.717
bonds (distance) P-C4' energy: -27.224
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -49.748
Dist. restrs. and SS energy: 4.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -382.756167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.756167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.426920 (E_RNA)
where:
Base-Base interactions energy: -243.344
where: short stacking energy: -109.278
Base-Backbone interact. energy: -0.491
local terms energy: -144.592840
where:
bonds (distance) C4'-P energy: -34.881
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -16.740
tors. eta vs tors. theta energy: -30.905
Dist. restrs. and SS energy: 5.671 (S_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: 227
Temperature: 1.200000
Total energy: -442.326621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.326621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.291746 (E_RNA)
where:
Base-Base interactions energy: -306.241
where: short stacking energy: -124.077
Base-Backbone interact. energy: -0.526
local terms energy: -142.632832
where:
bonds (distance) C4'-P energy: -27.532
bonds (distance) P-C4' energy: -32.957
flat angles C4'-P-C4' energy: -27.958
flat angles P-C4'-P energy: -16.978
tors. eta vs tors. theta energy: -37.208
Dist. restrs. and SS energy: 6.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -415.922707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.922707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.097055 (E_RNA)
where:
Base-Base interactions energy: -280.055
where: short stacking energy: -117.399
Base-Backbone interact. energy: 1.383
local terms energy: -142.424684
where:
bonds (distance) C4'-P energy: -29.766
bonds (distance) P-C4' energy: -34.154
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -30.648
Dist. restrs. and SS energy: 5.174 (S_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: 227
Temperature: 1.300000
Total energy: -362.222116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.222116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.502511 (E_RNA)
where:
Base-Base interactions energy: -239.163
where: short stacking energy: -118.114
Base-Backbone interact. energy: -0.331
local terms energy: -128.008750
where:
bonds (distance) C4'-P energy: -15.735
bonds (distance) P-C4' energy: -35.786
flat angles C4'-P-C4' energy: -28.138
flat angles P-C4'-P energy: -14.271
tors. eta vs tors. theta energy: -34.079
Dist. restrs. and SS energy: 5.280 (S_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: 227
Temperature: 1.350000
Total energy: -281.198324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.198324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.707084 (E_RNA)
where:
Base-Base interactions energy: -177.051
where: short stacking energy: -94.008
Base-Backbone interact. energy: -0.271
local terms energy: -109.384898
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -32.528
flat angles C4'-P-C4' energy: -21.673
flat angles P-C4'-P energy: -17.857
tors. eta vs tors. theta energy: -16.072
Dist. restrs. and SS energy: 5.509 (S_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: 228
Temperature: 0.900000
Total energy: -585.833278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.833278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.864087 (E_RNA)
where:
Base-Base interactions energy: -405.879
where: short stacking energy: -174.865
Base-Backbone interact. energy: -0.659
local terms energy: -185.325514
where:
bonds (distance) C4'-P energy: -26.769
bonds (distance) P-C4' energy: -35.179
flat angles C4'-P-C4' energy: -38.642
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -59.326
Dist. restrs. and SS energy: 6.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -564.135412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.135412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.824197 (E_RNA)
where:
Base-Base interactions energy: -390.117
where: short stacking energy: -166.065
Base-Backbone interact. energy: -0.769
local terms energy: -177.938094
where:
bonds (distance) C4'-P energy: -22.802
bonds (distance) P-C4' energy: -36.141
flat angles C4'-P-C4' energy: -37.622
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -57.869
Dist. restrs. and SS energy: 4.689 (S_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: 228
Temperature: 1.000000
Total energy: -560.118376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.118376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.958992 (E_RNA)
where:
Base-Base interactions energy: -389.476
where: short stacking energy: -156.607
Base-Backbone interact. energy: -1.301
local terms energy: -175.181580
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -34.255
flat angles C4'-P-C4' energy: -37.459
flat angles P-C4'-P energy: -27.638
tors. eta vs tors. theta energy: -50.443
Dist. restrs. and SS energy: 5.841 (S_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: 228
Temperature: 1.050000
Total energy: -535.080070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.080070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.734380 (E_RNA)
where:
Base-Base interactions energy: -356.981
where: short stacking energy: -169.159
Base-Backbone interact. energy: 1.482
local terms energy: -185.235259
where:
bonds (distance) C4'-P energy: -33.267
bonds (distance) P-C4' energy: -39.287
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -28.535
tors. eta vs tors. theta energy: -51.563
Dist. restrs. and SS energy: 5.654 (S_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: 228
Temperature: 1.100000
Total energy: -500.293872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.293872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.885164 (E_RNA)
where:
Base-Base interactions energy: -348.142
where: short stacking energy: -148.959
Base-Backbone interact. energy: -0.029
local terms energy: -157.714674
where:
bonds (distance) C4'-P energy: -32.291
bonds (distance) P-C4' energy: -31.287
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -40.913
Dist. restrs. and SS energy: 5.591 (S_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: 228
Temperature: 1.150000
Total energy: -395.198963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.198963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.597537 (E_RNA)
where:
Base-Base interactions energy: -253.083
where: short stacking energy: -126.388
Base-Backbone interact. energy: -0.593
local terms energy: -151.364335
where:
bonds (distance) C4'-P energy: -34.644
bonds (distance) P-C4' energy: -31.864
flat angles C4'-P-C4' energy: -31.075
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -32.261
Dist. restrs. and SS energy: 6.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.443 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -436.927581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.927581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.736693 (E_RNA)
where:
Base-Base interactions energy: -301.493
where: short stacking energy: -121.291
Base-Backbone interact. energy: 0.678
local terms energy: -142.921700
where:
bonds (distance) C4'-P energy: -30.607
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -25.886
flat angles P-C4'-P energy: -26.507
tors. eta vs tors. theta energy: -32.803
Dist. restrs. and SS energy: 6.809 (S_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: 228
Temperature: 1.250000
Total energy: -429.038281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.038281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.608439 (E_RNA)
where:
Base-Base interactions energy: -276.175
where: short stacking energy: -129.340
Base-Backbone interact. energy: 0.702
local terms energy: -161.134913
where:
bonds (distance) C4'-P energy: -32.811
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -35.075
flat angles P-C4'-P energy: -23.371
tors. eta vs tors. theta energy: -37.903
Dist. restrs. and SS energy: 7.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -355.564972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.564972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.005882 (E_RNA)
where:
Base-Base interactions energy: -217.786
where: short stacking energy: -103.349
Base-Backbone interact. energy: -0.264
local terms energy: -143.955715
where:
bonds (distance) C4'-P energy: -28.550
bonds (distance) P-C4' energy: -32.983
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -19.810
tors. eta vs tors. theta energy: -32.753
Dist. restrs. and SS energy: 6.441 (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: 228
Temperature: 1.350000
Total energy: -292.502016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.502016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.939736 (E_RNA)
where:
Base-Base interactions energy: -183.340
where: short stacking energy: -82.684
Base-Backbone interact. energy: 0.362
local terms energy: -114.961738
where:
bonds (distance) C4'-P energy: -20.521
bonds (distance) P-C4' energy: -24.474
flat angles C4'-P-C4' energy: -34.586
flat angles P-C4'-P energy: -16.339
tors. eta vs tors. theta energy: -19.042
Dist. restrs. and SS energy: 5.438 (S_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: 229
Temperature: 0.900000
Total energy: -592.591932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.591932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.955055 (E_RNA)
where:
Base-Base interactions energy: -408.343
where: short stacking energy: -177.455
Base-Backbone interact. energy: -0.010
local terms energy: -188.602248
where:
bonds (distance) C4'-P energy: -32.147
bonds (distance) P-C4' energy: -32.732
flat angles C4'-P-C4' energy: -39.465
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -59.875
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -570.162085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.162085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.732438 (E_RNA)
where:
Base-Base interactions energy: -387.262
where: short stacking energy: -184.547
Base-Backbone interact. energy: -0.004
local terms energy: -189.079772
where:
bonds (distance) C4'-P energy: -29.124
bonds (distance) P-C4' energy: -33.513
flat angles C4'-P-C4' energy: -42.286
flat angles P-C4'-P energy: -26.816
tors. eta vs tors. theta energy: -57.341
Dist. restrs. and SS energy: 5.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -546.325698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.325698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.660534 (E_RNA)
where:
Base-Base interactions energy: -375.910
where: short stacking energy: -161.075
Base-Backbone interact. energy: -0.092
local terms energy: -175.658216
where:
bonds (distance) C4'-P energy: -29.489
bonds (distance) P-C4' energy: -37.374
flat angles C4'-P-C4' energy: -33.383
flat angles P-C4'-P energy: -22.429
tors. eta vs tors. theta energy: -52.984
Dist. restrs. and SS energy: 5.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -538.597004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.597004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.488386 (E_RNA)
where:
Base-Base interactions energy: -366.732
where: short stacking energy: -161.811
Base-Backbone interact. energy: -0.666
local terms energy: -177.090978
where:
bonds (distance) C4'-P energy: -30.255
bonds (distance) P-C4' energy: -34.567
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -27.607
tors. eta vs tors. theta energy: -52.791
Dist. restrs. and SS energy: 5.891 (S_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: 229
Temperature: 1.100000
Total energy: -480.976225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.976225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.577218 (E_RNA)
where:
Base-Base interactions energy: -321.883
where: short stacking energy: -154.983
Base-Backbone interact. energy: -0.368
local terms energy: -165.326288
where:
bonds (distance) C4'-P energy: -33.118
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -28.191
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -49.088
Dist. restrs. and SS energy: 6.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -450.770172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.770172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.656117 (E_RNA)
where:
Base-Base interactions energy: -303.719
where: short stacking energy: -142.063
Base-Backbone interact. energy: 1.321
local terms energy: -155.258649
where:
bonds (distance) C4'-P energy: -34.516
bonds (distance) P-C4' energy: -22.747
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -25.636
tors. eta vs tors. theta energy: -39.384
Dist. restrs. and SS energy: 6.886 (S_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: 229
Temperature: 1.200000
Total energy: -385.018663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.018663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.073952 (E_RNA)
where:
Base-Base interactions energy: -245.762
where: short stacking energy: -114.148
Base-Backbone interact. energy: -0.307
local terms energy: -145.005879
where:
bonds (distance) C4'-P energy: -23.467
bonds (distance) P-C4' energy: -37.854
flat angles C4'-P-C4' energy: -32.512
flat angles P-C4'-P energy: -18.991
tors. eta vs tors. theta energy: -32.182
Dist. restrs. and SS energy: 6.055 (S_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: 229
Temperature: 1.250000
Total energy: -416.454538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.454538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.483440 (E_RNA)
where:
Base-Base interactions energy: -275.947
where: short stacking energy: -125.239
Base-Backbone interact. energy: 0.629
local terms energy: -147.165840
where:
bonds (distance) C4'-P energy: -31.954
bonds (distance) P-C4' energy: -28.153
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -19.396
tors. eta vs tors. theta energy: -36.835
Dist. restrs. and SS energy: 6.029 (S_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: 229
Temperature: 1.300000
Total energy: -345.215801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.215801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.175256 (E_RNA)
where:
Base-Base interactions energy: -224.435
where: short stacking energy: -102.235
Base-Backbone interact. energy: -0.988
local terms energy: -125.752346
where:
bonds (distance) C4'-P energy: -26.775
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -34.938
flat angles P-C4'-P energy: -10.192
tors. eta vs tors. theta energy: -24.455
Dist. restrs. and SS energy: 5.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -259.219098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.219098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.263911 (E_RNA)
where:
Base-Base interactions energy: -157.196
where: short stacking energy: -72.213
Base-Backbone interact. energy: -0.641
local terms energy: -107.033331
where:
bonds (distance) C4'-P energy: -26.373
bonds (distance) P-C4' energy: -32.723
flat angles C4'-P-C4' energy: -25.146
flat angles P-C4'-P energy: -13.603
tors. eta vs tors. theta energy: -9.187
Dist. restrs. and SS energy: 5.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -582.195994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.195994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.506747 (E_RNA)
where:
Base-Base interactions energy: -405.040
where: short stacking energy: -166.878
Base-Backbone interact. energy: 0.311
local terms energy: -183.776989
where:
bonds (distance) C4'-P energy: -35.135
bonds (distance) P-C4' energy: -32.462
flat angles C4'-P-C4' energy: -35.224
flat angles P-C4'-P energy: -26.088
tors. eta vs tors. theta energy: -54.867
Dist. restrs. and SS energy: 6.311 (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: 6
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -566.021844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.021844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.956108 (E_RNA)
where:
Base-Base interactions energy: -391.969
where: short stacking energy: -167.857
Base-Backbone interact. energy: -0.826
local terms energy: -179.161377
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -32.767
flat angles C4'-P-C4' energy: -34.297
flat angles P-C4'-P energy: -28.853
tors. eta vs tors. theta energy: -54.230
Dist. restrs. and SS energy: 5.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -567.610875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.610875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.042780 (E_RNA)
where:
Base-Base interactions energy: -383.120
where: short stacking energy: -155.661
Base-Backbone interact. energy: -0.691
local terms energy: -189.231587
where:
bonds (distance) C4'-P energy: -36.325
bonds (distance) P-C4' energy: -29.644
flat angles C4'-P-C4' energy: -39.523
flat angles P-C4'-P energy: -25.587
tors. eta vs tors. theta energy: -58.152
Dist. restrs. and SS energy: 5.432 (S_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: 230
Temperature: 1.050000
Total energy: -522.832845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.832845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.963248 (E_RNA)
where:
Base-Base interactions energy: -370.568
where: short stacking energy: -165.297
Base-Backbone interact. energy: 1.600
local terms energy: -159.995902
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -31.384
flat angles C4'-P-C4' energy: -34.780
flat angles P-C4'-P energy: -20.569
tors. eta vs tors. theta energy: -47.986
Dist. restrs. and SS energy: 6.130 (S_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: 230
Temperature: 1.100000
Total energy: -466.945937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.945937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.107411 (E_RNA)
where:
Base-Base interactions energy: -303.117
where: short stacking energy: -126.942
Base-Backbone interact. energy: -1.199
local terms energy: -168.791551
where:
bonds (distance) C4'-P energy: -32.495
bonds (distance) P-C4' energy: -38.697
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -22.271
tors. eta vs tors. theta energy: -46.218
Dist. restrs. and SS energy: 6.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -483.986269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.986269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.734297 (E_RNA)
where:
Base-Base interactions energy: -334.628
where: short stacking energy: -133.697
Base-Backbone interact. energy: -0.655
local terms energy: -155.451158
where:
bonds (distance) C4'-P energy: -21.596
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -37.168
flat angles P-C4'-P energy: -23.006
tors. eta vs tors. theta energy: -45.513
Dist. restrs. and SS energy: 6.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -425.928657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.928657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.135444 (E_RNA)
where:
Base-Base interactions energy: -279.933
where: short stacking energy: -114.106
Base-Backbone interact. energy: -1.091
local terms energy: -152.111951
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -35.630
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -35.437
Dist. restrs. and SS energy: 7.207 (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: 4
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -371.315937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.315937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.394853 (E_RNA)
where:
Base-Base interactions energy: -244.825
where: short stacking energy: -104.796
Base-Backbone interact. energy: -0.868
local terms energy: -131.702085
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -31.703
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -22.760
Dist. restrs. and SS energy: 6.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -256.195788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.195788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.808082 (E_RNA)
where:
Base-Base interactions energy: -140.684
where: short stacking energy: -73.064
Base-Backbone interact. energy: 0.740
local terms energy: -120.863638
where:
bonds (distance) C4'-P energy: -32.428
bonds (distance) P-C4' energy: -38.719
flat angles C4'-P-C4' energy: -23.790
flat angles P-C4'-P energy: -17.163
tors. eta vs tors. theta energy: -8.763
Dist. restrs. and SS energy: 4.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -338.330931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.330931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.159510 (E_RNA)
where:
Base-Base interactions energy: -223.183
where: short stacking energy: -95.032
Base-Backbone interact. energy: -0.251
local terms energy: -120.724888
where:
bonds (distance) C4'-P energy: -20.623
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -26.843
flat angles P-C4'-P energy: -25.345
tors. eta vs tors. theta energy: -21.186
Dist. restrs. and SS energy: 5.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -572.041232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.041232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.364086 (E_RNA)
where:
Base-Base interactions energy: -401.222
where: short stacking energy: -170.484
Base-Backbone interact. energy: -0.904
local terms energy: -176.564313
where:
bonds (distance) C4'-P energy: -32.687
bonds (distance) P-C4' energy: -38.570
flat angles C4'-P-C4' energy: -38.086
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -48.463
Dist. restrs. and SS energy: 6.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -582.710407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.710407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.897402 (E_RNA)
where:
Base-Base interactions energy: -389.643
where: short stacking energy: -178.474
Base-Backbone interact. energy: -0.107
local terms energy: -199.171346
where:
bonds (distance) C4'-P energy: -39.796
bonds (distance) P-C4' energy: -36.976
flat angles C4'-P-C4' energy: -36.098
flat angles P-C4'-P energy: -26.249
tors. eta vs tors. theta energy: -60.052
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -561.918945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.918945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.080753 (E_RNA)
where:
Base-Base interactions energy: -394.194
where: short stacking energy: -171.189
Base-Backbone interact. energy: -0.074
local terms energy: -173.813169
where:
bonds (distance) C4'-P energy: -26.556
bonds (distance) P-C4' energy: -30.083
flat angles C4'-P-C4' energy: -35.244
flat angles P-C4'-P energy: -26.953
tors. eta vs tors. theta energy: -54.977
Dist. restrs. and SS energy: 6.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -505.960680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.960680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.255797 (E_RNA)
where:
Base-Base interactions energy: -351.597
where: short stacking energy: -138.632
Base-Backbone interact. energy: 1.387
local terms energy: -162.045833
where:
bonds (distance) C4'-P energy: -26.781
bonds (distance) P-C4' energy: -34.393
flat angles C4'-P-C4' energy: -35.440
flat angles P-C4'-P energy: -20.189
tors. eta vs tors. theta energy: -45.243
Dist. restrs. and SS energy: 6.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -480.425571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.425571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.873454 (E_RNA)
where:
Base-Base interactions energy: -329.563
where: short stacking energy: -141.754
Base-Backbone interact. energy: -0.037
local terms energy: -156.273858
where:
bonds (distance) C4'-P energy: -35.741
bonds (distance) P-C4' energy: -22.213
flat angles C4'-P-C4' energy: -32.550
flat angles P-C4'-P energy: -23.290
tors. eta vs tors. theta energy: -42.480
Dist. restrs. and SS energy: 5.448 (S_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: 231
Temperature: 1.150000
Total energy: -491.807164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.807164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.811986 (E_RNA)
where:
Base-Base interactions energy: -353.137
where: short stacking energy: -160.665
Base-Backbone interact. energy: 0.329
local terms energy: -146.004006
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -24.865
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -24.004
tors. eta vs tors. theta energy: -43.222
Dist. restrs. and SS energy: 7.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -409.280688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.280688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.166709 (E_RNA)
where:
Base-Base interactions energy: -259.959
where: short stacking energy: -128.911
Base-Backbone interact. energy: -0.144
local terms energy: -154.063953
where:
bonds (distance) C4'-P energy: -33.039
bonds (distance) P-C4' energy: -35.534
flat angles C4'-P-C4' energy: -37.551
flat angles P-C4'-P energy: -15.277
tors. eta vs tors. theta energy: -32.663
Dist. restrs. and SS energy: 4.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -368.219211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.219211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.296173 (E_RNA)
where:
Base-Base interactions energy: -242.500
where: short stacking energy: -108.532
Base-Backbone interact. energy: -0.107
local terms energy: -132.688412
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -32.705
flat angles C4'-P-C4' energy: -28.657
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -26.860
Dist. restrs. and SS energy: 7.077 (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: 5
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -285.270112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.270112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.491934 (E_RNA)
where:
Base-Base interactions energy: -165.920
where: short stacking energy: -91.374
Base-Backbone interact. energy: -0.426
local terms energy: -126.145839
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -34.183
flat angles P-C4'-P energy: -16.547
tors. eta vs tors. theta energy: -16.896
Dist. restrs. and SS energy: 7.222 (S_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: 231
Temperature: 1.350000
Total energy: -341.246329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.246329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.684932 (E_RNA)
where:
Base-Base interactions energy: -230.378
where: short stacking energy: -99.419
Base-Backbone interact. energy: -0.323
local terms energy: -117.222799
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -31.268
flat angles P-C4'-P energy: -16.859
tors. eta vs tors. theta energy: -20.566
Dist. restrs. and SS energy: 6.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -597.307732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.307732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.187319 (E_RNA)
where:
Base-Base interactions energy: -407.379
where: short stacking energy: -182.994
Base-Backbone interact. energy: -0.010
local terms energy: -194.799115
where:
bonds (distance) C4'-P energy: -35.704
bonds (distance) P-C4' energy: -35.503
flat angles C4'-P-C4' energy: -37.820
flat angles P-C4'-P energy: -24.640
tors. eta vs tors. theta energy: -61.132
Dist. restrs. and SS energy: 4.880 (S_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: 232
Temperature: 0.950000
Total energy: -557.891669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.891669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.691451 (E_RNA)
where:
Base-Base interactions energy: -384.844
where: short stacking energy: -164.457
Base-Backbone interact. energy: -0.134
local terms energy: -178.712948
where:
bonds (distance) C4'-P energy: -33.589
bonds (distance) P-C4' energy: -38.988
flat angles C4'-P-C4' energy: -33.376
flat angles P-C4'-P energy: -25.212
tors. eta vs tors. theta energy: -47.548
Dist. restrs. and SS energy: 5.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -565.566679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.566679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.773939 (E_RNA)
where:
Base-Base interactions energy: -375.138
where: short stacking energy: -165.677
Base-Backbone interact. energy: 0.101
local terms energy: -196.736825
where:
bonds (distance) C4'-P energy: -39.613
bonds (distance) P-C4' energy: -38.085
flat angles C4'-P-C4' energy: -39.784
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -57.502
Dist. restrs. and SS energy: 6.207 (S_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: 232
Temperature: 1.050000
Total energy: -506.359197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.359197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.797629 (E_RNA)
where:
Base-Base interactions energy: -340.209
where: short stacking energy: -153.011
Base-Backbone interact. energy: -0.205
local terms energy: -171.775277
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -33.838
flat angles C4'-P-C4' energy: -35.829
flat angles P-C4'-P energy: -27.734
tors. eta vs tors. theta energy: -47.195
Dist. restrs. and SS energy: 5.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -507.308424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.308424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.053153 (E_RNA)
where:
Base-Base interactions energy: -349.676
where: short stacking energy: -151.847
Base-Backbone interact. energy: -0.555
local terms energy: -163.822015
where:
bonds (distance) C4'-P energy: -29.141
bonds (distance) P-C4' energy: -30.344
flat angles C4'-P-C4' energy: -36.066
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -47.419
Dist. restrs. and SS energy: 6.745 (S_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: 232
Temperature: 1.150000
Total energy: -462.473848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.473848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.747922 (E_RNA)
where:
Base-Base interactions energy: -325.417
where: short stacking energy: -132.233
Base-Backbone interact. energy: -0.368
local terms energy: -142.962825
where:
bonds (distance) C4'-P energy: -23.248
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -31.580
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -40.252
Dist. restrs. and SS energy: 6.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -402.484426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.484426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.742339 (E_RNA)
where:
Base-Base interactions energy: -261.733
where: short stacking energy: -118.326
Base-Backbone interact. energy: -0.718
local terms energy: -147.291791
where:
bonds (distance) C4'-P energy: -27.296
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -34.058
flat angles P-C4'-P energy: -17.002
tors. eta vs tors. theta energy: -36.981
Dist. restrs. and SS energy: 7.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -367.586593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.586593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.901596 (E_RNA)
where:
Base-Base interactions energy: -247.465
where: short stacking energy: -114.657
Base-Backbone interact. energy: -0.453
local terms energy: -125.983236
where:
bonds (distance) C4'-P energy: -24.899
bonds (distance) P-C4' energy: -26.341
flat angles C4'-P-C4' energy: -27.815
flat angles P-C4'-P energy: -15.916
tors. eta vs tors. theta energy: -31.012
Dist. restrs. and SS energy: 6.315 (S_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: 232
Temperature: 1.300000
Total energy: -357.007363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.007363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.152390 (E_RNA)
where:
Base-Base interactions energy: -221.757
where: short stacking energy: -108.120
Base-Backbone interact. energy: -0.336
local terms energy: -141.060040
where:
bonds (distance) C4'-P energy: -31.518
bonds (distance) P-C4' energy: -32.247
flat angles C4'-P-C4' energy: -30.800
flat angles P-C4'-P energy: -15.972
tors. eta vs tors. theta energy: -30.522
Dist. restrs. and SS energy: 6.145 (S_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: 232
Temperature: 1.350000
Total energy: -261.545128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.545128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.863713 (E_RNA)
where:
Base-Base interactions energy: -148.671
where: short stacking energy: -86.422
Base-Backbone interact. energy: -0.967
local terms energy: -120.226575
where:
bonds (distance) C4'-P energy: -23.176
bonds (distance) P-C4' energy: -33.742
flat angles C4'-P-C4' energy: -26.242
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -17.340
Dist. restrs. and SS energy: 8.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -592.961541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.961541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.517542 (E_RNA)
where:
Base-Base interactions energy: -411.244
where: short stacking energy: -185.549
Base-Backbone interact. energy: -0.015
local terms energy: -187.258768
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -34.274
flat angles C4'-P-C4' energy: -38.629
flat angles P-C4'-P energy: -27.180
tors. eta vs tors. theta energy: -58.455
Dist. restrs. and SS energy: 5.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -559.746199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.746199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.609516 (E_RNA)
where:
Base-Base interactions energy: -388.420
where: short stacking energy: -166.846
Base-Backbone interact. energy: -0.284
local terms energy: -176.905259
where:
bonds (distance) C4'-P energy: -31.294
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -39.533
flat angles P-C4'-P energy: -25.215
tors. eta vs tors. theta energy: -50.917
Dist. restrs. and SS energy: 5.863 (S_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: 233
Temperature: 1.000000
Total energy: -537.798911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.798911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.964766 (E_RNA)
where:
Base-Base interactions energy: -376.864
where: short stacking energy: -163.381
Base-Backbone interact. energy: -1.107
local terms energy: -167.162055
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -31.126
flat angles P-C4'-P energy: -24.862
tors. eta vs tors. theta energy: -52.641
Dist. restrs. and SS energy: 5.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -530.535894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.535894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.332649 (E_RNA)
where:
Base-Base interactions energy: -369.214
where: short stacking energy: -163.217
Base-Backbone interact. energy: 0.318
local terms energy: -168.436101
where:
bonds (distance) C4'-P energy: -29.572
bonds (distance) P-C4' energy: -37.739
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -18.202
tors. eta vs tors. theta energy: -51.270
Dist. restrs. and SS energy: 6.797 (S_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: 233
Temperature: 1.100000
Total energy: -512.164620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.164620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.465925 (E_RNA)
where:
Base-Base interactions energy: -343.871
where: short stacking energy: -151.611
Base-Backbone interact. energy: -0.168
local terms energy: -173.427598
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -35.152
flat angles C4'-P-C4' energy: -39.575
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -48.903
Dist. restrs. and SS energy: 5.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -491.862160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.862160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.286171 (E_RNA)
where:
Base-Base interactions energy: -337.187
where: short stacking energy: -138.119
Base-Backbone interact. energy: -0.647
local terms energy: -160.452860
where:
bonds (distance) C4'-P energy: -23.544
bonds (distance) P-C4' energy: -34.758
flat angles C4'-P-C4' energy: -31.904
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -46.023
Dist. restrs. and SS energy: 6.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -397.741899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.741899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.846423 (E_RNA)
where:
Base-Base interactions energy: -274.169
where: short stacking energy: -123.208
Base-Backbone interact. energy: -0.334
local terms energy: -129.343807
where:
bonds (distance) C4'-P energy: -21.035
bonds (distance) P-C4' energy: -22.624
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -22.557
tors. eta vs tors. theta energy: -30.597
Dist. restrs. and SS energy: 6.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -336.375359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.375359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.127501 (E_RNA)
where:
Base-Base interactions energy: -218.945
where: short stacking energy: -98.173
Base-Backbone interact. energy: -1.011
local terms energy: -123.171893
where:
bonds (distance) C4'-P energy: -31.638
bonds (distance) P-C4' energy: -27.317
flat angles C4'-P-C4' energy: -25.277
flat angles P-C4'-P energy: -16.863
tors. eta vs tors. theta energy: -22.076
Dist. restrs. and SS energy: 6.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -381.416786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.416786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.734196 (E_RNA)
where:
Base-Base interactions energy: -242.813
where: short stacking energy: -104.063
Base-Backbone interact. energy: -0.484
local terms energy: -145.739833
where:
bonds (distance) C4'-P energy: -25.265
bonds (distance) P-C4' energy: -30.207
flat angles C4'-P-C4' energy: -37.637
flat angles P-C4'-P energy: -23.532
tors. eta vs tors. theta energy: -29.099
Dist. restrs. and SS energy: 7.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -252.227242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.227242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.431738 (E_RNA)
where:
Base-Base interactions energy: -144.036
where: short stacking energy: -75.883
Base-Backbone interact. energy: 0.326
local terms energy: -114.721843
where:
bonds (distance) C4'-P energy: -17.890
bonds (distance) P-C4' energy: -33.715
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -13.779
Dist. restrs. and SS energy: 6.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -585.127777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.127777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.275557 (E_RNA)
where:
Base-Base interactions energy: -397.726
where: short stacking energy: -181.206
Base-Backbone interact. energy: -0.247
local terms energy: -192.302889
where:
bonds (distance) C4'-P energy: -34.787
bonds (distance) P-C4' energy: -34.508
flat angles C4'-P-C4' energy: -38.783
flat angles P-C4'-P energy: -23.736
tors. eta vs tors. theta energy: -60.489
Dist. restrs. and SS energy: 5.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -570.282195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.282195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.866915 (E_RNA)
where:
Base-Base interactions energy: -400.181
where: short stacking energy: -185.025
Base-Backbone interact. energy: -0.010
local terms energy: -176.676342
where:
bonds (distance) C4'-P energy: -31.923
bonds (distance) P-C4' energy: -26.237
flat angles C4'-P-C4' energy: -35.322
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -57.130
Dist. restrs. and SS energy: 6.585 (S_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: 234
Temperature: 1.000000
Total energy: -550.687821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.687821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.774665 (E_RNA)
where:
Base-Base interactions energy: -383.645
where: short stacking energy: -175.957
Base-Backbone interact. energy: -0.060
local terms energy: -173.069559
where:
bonds (distance) C4'-P energy: -32.008
bonds (distance) P-C4' energy: -27.872
flat angles C4'-P-C4' energy: -33.745
flat angles P-C4'-P energy: -23.724
tors. eta vs tors. theta energy: -55.720
Dist. restrs. and SS energy: 6.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -517.554285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.554285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.653103 (E_RNA)
where:
Base-Base interactions energy: -355.417
where: short stacking energy: -145.179
Base-Backbone interact. energy: -0.396
local terms energy: -167.839287
where:
bonds (distance) C4'-P energy: -27.933
bonds (distance) P-C4' energy: -32.766
flat angles C4'-P-C4' energy: -35.729
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -48.851
Dist. restrs. and SS energy: 6.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -499.717402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.717402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.398372 (E_RNA)
where:
Base-Base interactions energy: -350.073
where: short stacking energy: -153.021
Base-Backbone interact. energy: -0.144
local terms energy: -155.181621
where:
bonds (distance) C4'-P energy: -20.456
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -35.897
flat angles P-C4'-P energy: -18.926
tors. eta vs tors. theta energy: -50.770
Dist. restrs. and SS energy: 5.681 (S_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: 234
Temperature: 1.150000
Total energy: -473.006135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.006135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.153184 (E_RNA)
where:
Base-Base interactions energy: -327.713
where: short stacking energy: -132.633
Base-Backbone interact. energy: -0.228
local terms energy: -151.504071
where:
bonds (distance) C4'-P energy: -25.661
bonds (distance) P-C4' energy: -34.659
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -21.990
tors. eta vs tors. theta energy: -41.042
Dist. restrs. and SS energy: 6.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -421.260760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.260760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.474938 (E_RNA)
where:
Base-Base interactions energy: -267.910
where: short stacking energy: -114.421
Base-Backbone interact. energy: -0.150
local terms energy: -159.415103
where:
bonds (distance) C4'-P energy: -34.394
bonds (distance) P-C4' energy: -40.884
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -34.420
Dist. restrs. and SS energy: 6.214 (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: 234
Temperature: 1.250000
Total energy: -336.064313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.064313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.471253 (E_RNA)
where:
Base-Base interactions energy: -224.871
where: short stacking energy: -87.633
Base-Backbone interact. energy: -1.552
local terms energy: -115.048856
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -30.936
flat angles C4'-P-C4' energy: -30.994
flat angles P-C4'-P energy: -17.431
tors. eta vs tors. theta energy: -13.927
Dist. restrs. and SS energy: 5.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -332.900920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.900920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.856987 (E_RNA)
where:
Base-Base interactions energy: -214.718
where: short stacking energy: -87.257
Base-Backbone interact. energy: -1.239
local terms energy: -122.900318
where:
bonds (distance) C4'-P energy: -25.787
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -30.466
flat angles P-C4'-P energy: -18.536
tors. eta vs tors. theta energy: -18.678
Dist. restrs. and SS energy: 5.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -274.420474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.420474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.249376 (E_RNA)
where:
Base-Base interactions energy: -172.625
where: short stacking energy: -86.686
Base-Backbone interact. energy: -1.839
local terms energy: -106.785011
where:
bonds (distance) C4'-P energy: -27.426
bonds (distance) P-C4' energy: -25.035
flat angles C4'-P-C4' energy: -23.267
flat angles P-C4'-P energy: -10.316
tors. eta vs tors. theta energy: -20.740
Dist. restrs. and SS energy: 6.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -596.449847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.449847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.098928 (E_RNA)
where:
Base-Base interactions energy: -405.827
where: short stacking energy: -178.820
Base-Backbone interact. energy: -0.083
local terms energy: -197.189826
where:
bonds (distance) C4'-P energy: -35.789
bonds (distance) P-C4' energy: -32.409
flat angles C4'-P-C4' energy: -41.540
flat angles P-C4'-P energy: -29.848
tors. eta vs tors. theta energy: -57.604
Dist. restrs. and SS energy: 6.649 (S_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: 235
Temperature: 0.950000
Total energy: -562.338849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.338849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.371149 (E_RNA)
where:
Base-Base interactions energy: -393.244
where: short stacking energy: -168.706
Base-Backbone interact. energy: 0.181
local terms energy: -175.308492
where:
bonds (distance) C4'-P energy: -28.949
bonds (distance) P-C4' energy: -30.039
flat angles C4'-P-C4' energy: -32.785
flat angles P-C4'-P energy: -28.876
tors. eta vs tors. theta energy: -54.660
Dist. restrs. and SS energy: 6.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -568.407337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.407337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.510664 (E_RNA)
where:
Base-Base interactions energy: -390.217
where: short stacking energy: -181.136
Base-Backbone interact. energy: -0.004
local terms energy: -184.289715
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -36.781
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -26.922
tors. eta vs tors. theta energy: -58.817
Dist. restrs. and SS energy: 6.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -527.232486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.232486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.289660 (E_RNA)
where:
Base-Base interactions energy: -354.904
where: short stacking energy: -153.825
Base-Backbone interact. energy: -0.128
local terms energy: -178.735736
where:
bonds (distance) C4'-P energy: -33.459
bonds (distance) P-C4' energy: -33.961
flat angles C4'-P-C4' energy: -33.568
flat angles P-C4'-P energy: -27.107
tors. eta vs tors. theta energy: -50.641
Dist. restrs. and SS energy: 6.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -488.332122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.332122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.004465 (E_RNA)
where:
Base-Base interactions energy: -335.956
where: short stacking energy: -138.722
Base-Backbone interact. energy: -0.195
local terms energy: -157.854105
where:
bonds (distance) C4'-P energy: -33.362
bonds (distance) P-C4' energy: -31.106
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -14.505
tors. eta vs tors. theta energy: -47.887
Dist. restrs. and SS energy: 5.672 (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: 10
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -456.693227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.693227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.786134 (E_RNA)
where:
Base-Base interactions energy: -308.856
where: short stacking energy: -135.052
Base-Backbone interact. energy: -0.204
local terms energy: -153.726442
where:
bonds (distance) C4'-P energy: -21.774
bonds (distance) P-C4' energy: -36.497
flat angles C4'-P-C4' energy: -29.929
flat angles P-C4'-P energy: -20.368
tors. eta vs tors. theta energy: -45.159
Dist. restrs. and SS energy: 6.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -400.702233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.702233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.119149 (E_RNA)
where:
Base-Base interactions energy: -258.198
where: short stacking energy: -122.576
Base-Backbone interact. energy: -2.265
local terms energy: -146.655893
where:
bonds (distance) C4'-P energy: -36.341
bonds (distance) P-C4' energy: -23.009
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -34.991
Dist. restrs. and SS energy: 6.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -374.121672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.121672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.437519 (E_RNA)
where:
Base-Base interactions energy: -250.969
where: short stacking energy: -108.683
Base-Backbone interact. energy: 0.336
local terms energy: -128.804650
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -26.854
flat angles P-C4'-P energy: -25.987
tors. eta vs tors. theta energy: -23.784
Dist. restrs. and SS energy: 5.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -332.268442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.268442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.462986 (E_RNA)
where:
Base-Base interactions energy: -200.944
where: short stacking energy: -94.244
Base-Backbone interact. energy: -1.165
local terms energy: -136.686017
where:
bonds (distance) C4'-P energy: -31.066
bonds (distance) P-C4' energy: -28.031
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -24.864
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -266.564360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.564360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.730439 (E_RNA)
where:
Base-Base interactions energy: -157.863
where: short stacking energy: -75.735
Base-Backbone interact. energy: -0.813
local terms energy: -113.054428
where:
bonds (distance) C4'-P energy: -22.609
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -26.486
flat angles P-C4'-P energy: -21.034
tors. eta vs tors. theta energy: -15.381
Dist. restrs. and SS energy: 5.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -575.638289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.638289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.930689 (E_RNA)
where:
Base-Base interactions energy: -393.582
where: short stacking energy: -170.713
Base-Backbone interact. energy: -0.191
local terms energy: -187.157359
where:
bonds (distance) C4'-P energy: -31.865
bonds (distance) P-C4' energy: -37.782
flat angles C4'-P-C4' energy: -37.951
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -52.684
Dist. restrs. and SS energy: 5.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -563.640135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.640135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.060168 (E_RNA)
where:
Base-Base interactions energy: -389.750
where: short stacking energy: -165.978
Base-Backbone interact. energy: -0.364
local terms energy: -179.108964
where:
bonds (distance) C4'-P energy: -29.469
bonds (distance) P-C4' energy: -33.212
flat angles C4'-P-C4' energy: -36.697
flat angles P-C4'-P energy: -27.469
tors. eta vs tors. theta energy: -52.262
Dist. restrs. and SS energy: 4.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -554.948287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.948287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.950976 (E_RNA)
where:
Base-Base interactions energy: -381.197
where: short stacking energy: -167.002
Base-Backbone interact. energy: -0.069
local terms energy: -180.064193
where:
bonds (distance) C4'-P energy: -24.713
bonds (distance) P-C4' energy: -37.346
flat angles C4'-P-C4' energy: -38.386
flat angles P-C4'-P energy: -29.051
tors. eta vs tors. theta energy: -50.568
Dist. restrs. and SS energy: 6.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -535.262982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.262982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.968531 (E_RNA)
where:
Base-Base interactions energy: -366.717
where: short stacking energy: -164.420
Base-Backbone interact. energy: -1.068
local terms energy: -173.183452
where:
bonds (distance) C4'-P energy: -23.650
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -38.439
flat angles P-C4'-P energy: -26.323
tors. eta vs tors. theta energy: -55.926
Dist. restrs. and SS energy: 5.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -462.913062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.913062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.625932 (E_RNA)
where:
Base-Base interactions energy: -307.762
where: short stacking energy: -134.371
Base-Backbone interact. energy: 0.721
local terms energy: -161.584271
where:
bonds (distance) C4'-P energy: -30.272
bonds (distance) P-C4' energy: -33.868
flat angles C4'-P-C4' energy: -35.141
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -41.961
Dist. restrs. and SS energy: 5.713 (S_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: 236
Temperature: 1.150000
Total energy: -458.284983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.284983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.314013 (E_RNA)
where:
Base-Base interactions energy: -309.215
where: short stacking energy: -142.287
Base-Backbone interact. energy: -0.529
local terms energy: -154.956220
where:
bonds (distance) C4'-P energy: -27.519
bonds (distance) P-C4' energy: -30.494
flat angles C4'-P-C4' energy: -35.402
flat angles P-C4'-P energy: -17.701
tors. eta vs tors. theta energy: -43.841
Dist. restrs. and SS energy: 6.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -408.205380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.205380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.427782 (E_RNA)
where:
Base-Base interactions energy: -268.858
where: short stacking energy: -121.450
Base-Backbone interact. energy: -0.316
local terms energy: -144.253207
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -27.108
flat angles C4'-P-C4' energy: -33.642
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -33.613
Dist. restrs. and SS energy: 5.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -406.541239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.541239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.659312 (E_RNA)
where:
Base-Base interactions energy: -272.655
where: short stacking energy: -128.665
Base-Backbone interact. energy: -0.473
local terms energy: -139.297053
where:
bonds (distance) C4'-P energy: -33.940
bonds (distance) P-C4' energy: -29.728
flat angles C4'-P-C4' energy: -28.042
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -27.963
Dist. restrs. and SS energy: 5.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -286.895529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.895529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.352953 (E_RNA)
where:
Base-Base interactions energy: -175.563
where: short stacking energy: -86.018
Base-Backbone interact. energy: -0.124
local terms energy: -117.665877
where:
bonds (distance) C4'-P energy: -30.486
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -14.777
tors. eta vs tors. theta energy: -13.056
Dist. restrs. and SS energy: 6.457 (S_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: 236
Temperature: 1.350000
Total energy: -292.958797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.958797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.206025 (E_RNA)
where:
Base-Base interactions energy: -186.800
where: short stacking energy: -89.386
Base-Backbone interact. energy: 0.758
local terms energy: -114.795417
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -23.021
flat angles P-C4'-P energy: -16.667
tors. eta vs tors. theta energy: -17.467
Dist. restrs. and SS energy: 6.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -590.326300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.326300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.673740 (E_RNA)
where:
Base-Base interactions energy: -398.538
where: short stacking energy: -182.971
Base-Backbone interact. energy: -0.028
local terms energy: -198.107466
where:
bonds (distance) C4'-P energy: -30.210
bonds (distance) P-C4' energy: -37.496
flat angles C4'-P-C4' energy: -38.864
flat angles P-C4'-P energy: -28.094
tors. eta vs tors. theta energy: -63.443
Dist. restrs. and SS energy: 6.347 (S_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: 237
Temperature: 0.950000
Total energy: -576.690737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.690737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.925879 (E_RNA)
where:
Base-Base interactions energy: -385.845
where: short stacking energy: -176.684
Base-Backbone interact. energy: -0.054
local terms energy: -197.027678
where:
bonds (distance) C4'-P energy: -35.177
bonds (distance) P-C4' energy: -35.982
flat angles C4'-P-C4' energy: -40.797
flat angles P-C4'-P energy: -26.987
tors. eta vs tors. theta energy: -58.085
Dist. restrs. and SS energy: 6.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -532.668112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.668112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.269680 (E_RNA)
where:
Base-Base interactions energy: -369.426
where: short stacking energy: -154.438
Base-Backbone interact. energy: -0.460
local terms energy: -168.383093
where:
bonds (distance) C4'-P energy: -27.869
bonds (distance) P-C4' energy: -35.188
flat angles C4'-P-C4' energy: -36.731
flat angles P-C4'-P energy: -25.112
tors. eta vs tors. theta energy: -43.483
Dist. restrs. and SS energy: 5.602 (S_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: 237
Temperature: 1.050000
Total energy: -518.420650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.420650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.975131 (E_RNA)
where:
Base-Base interactions energy: -350.620
where: short stacking energy: -156.308
Base-Backbone interact. energy: -0.529
local terms energy: -171.850244
where:
bonds (distance) C4'-P energy: -27.181
bonds (distance) P-C4' energy: -33.861
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -27.109
tors. eta vs tors. theta energy: -51.764
Dist. restrs. and SS energy: 4.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -459.685656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.685656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.041720 (E_RNA)
where:
Base-Base interactions energy: -307.299
where: short stacking energy: -141.271
Base-Backbone interact. energy: -0.144
local terms energy: -158.598694
where:
bonds (distance) C4'-P energy: -35.062
bonds (distance) P-C4' energy: -35.912
flat angles C4'-P-C4' energy: -26.734
flat angles P-C4'-P energy: -15.347
tors. eta vs tors. theta energy: -45.543
Dist. restrs. and SS energy: 6.356 (S_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: 237
Temperature: 1.150000
Total energy: -463.550408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.550408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.634329 (E_RNA)
where:
Base-Base interactions energy: -316.817
where: short stacking energy: -138.149
Base-Backbone interact. energy: -0.332
local terms energy: -153.486184
where:
bonds (distance) C4'-P energy: -30.624
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -16.595
tors. eta vs tors. theta energy: -43.888
Dist. restrs. and SS energy: 7.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -414.934237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.934237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.850043 (E_RNA)
where:
Base-Base interactions energy: -275.741
where: short stacking energy: -113.281
Base-Backbone interact. energy: -0.715
local terms energy: -143.394026
where:
bonds (distance) C4'-P energy: -31.059
bonds (distance) P-C4' energy: -29.147
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -30.162
Dist. restrs. and SS energy: 4.916 (S_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: 237
Temperature: 1.250000
Total energy: -284.349638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.349638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.841734 (E_RNA)
where:
Base-Base interactions energy: -168.785
where: short stacking energy: -88.959
Base-Backbone interact. energy: -0.540
local terms energy: -120.795371
where:
bonds (distance) C4'-P energy: -28.275
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -31.052
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -19.294
Dist. restrs. and SS energy: 5.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -344.458866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.458866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.440763 (E_RNA)
where:
Base-Base interactions energy: -236.868
where: short stacking energy: -96.510
Base-Backbone interact. energy: -0.331
local terms energy: -113.241850
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -26.922
flat angles C4'-P-C4' energy: -26.555
flat angles P-C4'-P energy: -20.542
tors. eta vs tors. theta energy: -21.885
Dist. restrs. and SS energy: 5.982 (S_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: 237
Temperature: 1.350000
Total energy: -289.505135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.505135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.369277 (E_RNA)
where:
Base-Base interactions energy: -159.928
where: short stacking energy: -78.832
Base-Backbone interact. energy: -1.038
local terms energy: -133.403622
where:
bonds (distance) C4'-P energy: -31.618
bonds (distance) P-C4' energy: -33.504
flat angles C4'-P-C4' energy: -30.229
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -18.283
Dist. restrs. and SS energy: 4.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -595.133389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.133389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.439579 (E_RNA)
where:
Base-Base interactions energy: -405.792
where: short stacking energy: -177.556
Base-Backbone interact. energy: -0.015
local terms energy: -194.632414
where:
bonds (distance) C4'-P energy: -33.202
bonds (distance) P-C4' energy: -38.548
flat angles C4'-P-C4' energy: -37.196
flat angles P-C4'-P energy: -26.591
tors. eta vs tors. theta energy: -59.095
Dist. restrs. and SS energy: 5.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -579.926135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.926135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.965059 (E_RNA)
where:
Base-Base interactions energy: -398.803
where: short stacking energy: -191.566
Base-Backbone interact. energy: -0.017
local terms energy: -187.843051
where:
bonds (distance) C4'-P energy: -28.574
bonds (distance) P-C4' energy: -29.765
flat angles C4'-P-C4' energy: -41.639
flat angles P-C4'-P energy: -28.442
tors. eta vs tors. theta energy: -59.423
Dist. restrs. and SS energy: 6.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -542.311226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.311226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.946702 (E_RNA)
where:
Base-Base interactions energy: -376.022
where: short stacking energy: -165.102
Base-Backbone interact. energy: -0.448
local terms energy: -172.476447
where:
bonds (distance) C4'-P energy: -33.355
bonds (distance) P-C4' energy: -28.658
flat angles C4'-P-C4' energy: -38.144
flat angles P-C4'-P energy: -24.970
tors. eta vs tors. theta energy: -47.350
Dist. restrs. and SS energy: 6.635 (S_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: 238
Temperature: 1.050000
Total energy: -545.532020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.532020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.915875 (E_RNA)
where:
Base-Base interactions energy: -367.669
where: short stacking energy: -163.532
Base-Backbone interact. energy: 2.069
local terms energy: -186.315675
where:
bonds (distance) C4'-P energy: -30.936
bonds (distance) P-C4' energy: -37.547
flat angles C4'-P-C4' energy: -37.507
flat angles P-C4'-P energy: -27.433
tors. eta vs tors. theta energy: -52.892
Dist. restrs. and SS energy: 6.384 (S_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: 238
Temperature: 1.100000
Total energy: -503.713112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.713112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.190008 (E_RNA)
where:
Base-Base interactions energy: -350.782
where: short stacking energy: -138.833
Base-Backbone interact. energy: -0.180
local terms energy: -158.228152
where:
bonds (distance) C4'-P energy: -31.265
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -33.308
flat angles P-C4'-P energy: -21.769
tors. eta vs tors. theta energy: -42.412
Dist. restrs. and SS energy: 5.477 (S_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: 238
Temperature: 1.150000
Total energy: -463.548457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.548457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.491897 (E_RNA)
where:
Base-Base interactions energy: -297.442
where: short stacking energy: -143.345
Base-Backbone interact. energy: -0.065
local terms energy: -172.984381
where:
bonds (distance) C4'-P energy: -36.793
bonds (distance) P-C4' energy: -32.094
flat angles C4'-P-C4' energy: -31.368
flat angles P-C4'-P energy: -28.347
tors. eta vs tors. theta energy: -44.383
Dist. restrs. and SS energy: 6.943 (S_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: 238
Temperature: 1.200000
Total energy: -428.352819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.352819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.617821 (E_RNA)
where:
Base-Base interactions energy: -293.820
where: short stacking energy: -141.086
Base-Backbone interact. energy: -0.745
local terms energy: -139.789183
where:
bonds (distance) C4'-P energy: -21.607
bonds (distance) P-C4' energy: -34.789
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -15.958
tors. eta vs tors. theta energy: -34.438
Dist. restrs. and SS energy: 5.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -305.046820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.046820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.761602 (E_RNA)
where:
Base-Base interactions energy: -186.018
where: short stacking energy: -93.443
Base-Backbone interact. energy: -0.394
local terms energy: -123.520796
where:
bonds (distance) C4'-P energy: -25.234
bonds (distance) P-C4' energy: -38.590
flat angles C4'-P-C4' energy: -30.153
flat angles P-C4'-P energy: -13.469
tors. eta vs tors. theta energy: -16.074
Dist. restrs. and SS energy: 4.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -382.645281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.645281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.764863 (E_RNA)
where:
Base-Base interactions energy: -256.350
where: short stacking energy: -114.322
Base-Backbone interact. energy: 0.020
local terms energy: -132.052329
where:
bonds (distance) C4'-P energy: -25.371
bonds (distance) P-C4' energy: -21.324
flat angles C4'-P-C4' energy: -29.449
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -35.123
Dist. restrs. and SS energy: 5.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -276.542854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.542854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.908218 (E_RNA)
where:
Base-Base interactions energy: -156.360
where: short stacking energy: -72.962
Base-Backbone interact. energy: 3.965
local terms energy: -129.730098
where:
bonds (distance) C4'-P energy: -30.065
bonds (distance) P-C4' energy: -39.574
flat angles C4'-P-C4' energy: -35.207
flat angles P-C4'-P energy: -12.531
tors. eta vs tors. theta energy: -12.354
Dist. restrs. and SS energy: 5.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -576.074077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.074077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.905436 (E_RNA)
where:
Base-Base interactions energy: -393.778
where: short stacking energy: -174.465
Base-Backbone interact. energy: -0.104
local terms energy: -188.024000
where:
bonds (distance) C4'-P energy: -31.792
bonds (distance) P-C4' energy: -36.419
flat angles C4'-P-C4' energy: -35.961
flat angles P-C4'-P energy: -25.812
tors. eta vs tors. theta energy: -58.040
Dist. restrs. and SS energy: 5.831 (S_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: 239
Temperature: 0.950000
Total energy: -576.750239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.750239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.398964 (E_RNA)
where:
Base-Base interactions energy: -389.694
where: short stacking energy: -174.506
Base-Backbone interact. energy: -0.135
local terms energy: -194.791101
where:
bonds (distance) C4'-P energy: -35.331
bonds (distance) P-C4' energy: -36.804
flat angles C4'-P-C4' energy: -39.811
flat angles P-C4'-P energy: -22.103
tors. eta vs tors. theta energy: -60.742
Dist. restrs. and SS energy: 5.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -560.458409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.458409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.034993 (E_RNA)
where:
Base-Base interactions energy: -387.430
where: short stacking energy: -158.155
Base-Backbone interact. energy: -0.444
local terms energy: -178.160927
where:
bonds (distance) C4'-P energy: -32.278
bonds (distance) P-C4' energy: -33.027
flat angles C4'-P-C4' energy: -36.295
flat angles P-C4'-P energy: -25.024
tors. eta vs tors. theta energy: -51.536
Dist. restrs. and SS energy: 5.577 (S_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: 239
Temperature: 1.050000
Total energy: -550.205580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.205580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.352069 (E_RNA)
where:
Base-Base interactions energy: -377.192
where: short stacking energy: -167.110
Base-Backbone interact. energy: 0.544
local terms energy: -180.754836
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -37.501
flat angles P-C4'-P energy: -25.802
tors. eta vs tors. theta energy: -57.301
Dist. restrs. and SS energy: 6.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -494.061324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.061324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.424063 (E_RNA)
where:
Base-Base interactions energy: -340.937
where: short stacking energy: -150.512
Base-Backbone interact. energy: 0.292
local terms energy: -160.373111
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -34.801
flat angles C4'-P-C4' energy: -32.176
flat angles P-C4'-P energy: -15.568
tors. eta vs tors. theta energy: -49.494
Dist. restrs. and SS energy: 6.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -410.612957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.612957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.773872 (E_RNA)
where:
Base-Base interactions energy: -277.153
where: short stacking energy: -115.273
Base-Backbone interact. energy: -1.355
local terms energy: -138.265612
where:
bonds (distance) C4'-P energy: -22.177
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -32.077
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -33.902
Dist. restrs. and SS energy: 6.161 (S_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: 239
Temperature: 1.200000
Total energy: -390.242799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.242799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.624260 (E_RNA)
where:
Base-Base interactions energy: -259.470
where: short stacking energy: -95.564
Base-Backbone interact. energy: 2.737
local terms energy: -140.890706
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -35.964
flat angles P-C4'-P energy: -18.709
tors. eta vs tors. theta energy: -24.210
Dist. restrs. and SS energy: 7.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -376.102176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.102176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.259515 (E_RNA)
where:
Base-Base interactions energy: -242.537
where: short stacking energy: -110.093
Base-Backbone interact. energy: -1.444
local terms energy: -139.564617
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -33.199
flat angles C4'-P-C4' energy: -21.443
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -34.393
Dist. restrs. and SS energy: 7.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -291.670233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.670233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.852148 (E_RNA)
where:
Base-Base interactions energy: -171.915
where: short stacking energy: -89.154
Base-Backbone interact. energy: 0.486
local terms energy: -124.423046
where:
bonds (distance) C4'-P energy: -22.125
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -18.832
tors. eta vs tors. theta energy: -23.330
Dist. restrs. and SS energy: 4.182 (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: 1
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -253.161916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.161916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.224033 (E_RNA)
where:
Base-Base interactions energy: -137.075
where: short stacking energy: -88.383
Base-Backbone interact. energy: -0.756
local terms energy: -118.951748
where:
bonds (distance) C4'-P energy: -21.316
bonds (distance) P-C4' energy: -24.591
flat angles C4'-P-C4' energy: -28.188
flat angles P-C4'-P energy: -26.308
tors. eta vs tors. theta energy: -18.549
Dist. restrs. and SS energy: 3.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -592.885866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.885866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.478845 (E_RNA)
where:
Base-Base interactions energy: -409.108
where: short stacking energy: -182.522
Base-Backbone interact. energy: -0.035
local terms energy: -189.335568
where:
bonds (distance) C4'-P energy: -35.984
bonds (distance) P-C4' energy: -33.353
flat angles C4'-P-C4' energy: -37.051
flat angles P-C4'-P energy: -28.273
tors. eta vs tors. theta energy: -54.675
Dist. restrs. and SS energy: 5.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -589.956903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.956903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.605331 (E_RNA)
where:
Base-Base interactions energy: -406.508
where: short stacking energy: -180.835
Base-Backbone interact. energy: -0.858
local terms energy: -188.239357
where:
bonds (distance) C4'-P energy: -27.441
bonds (distance) P-C4' energy: -33.231
flat angles C4'-P-C4' energy: -39.450
flat angles P-C4'-P energy: -32.253
tors. eta vs tors. theta energy: -55.864
Dist. restrs. and SS energy: 5.648 (S_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: 240
Temperature: 1.000000
Total energy: -562.586617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.586617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.918768 (E_RNA)
where:
Base-Base interactions energy: -393.903
where: short stacking energy: -175.479
Base-Backbone interact. energy: -0.102
local terms energy: -174.913646
where:
bonds (distance) C4'-P energy: -28.366
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -34.193
flat angles P-C4'-P energy: -27.546
tors. eta vs tors. theta energy: -54.645
Dist. restrs. and SS energy: 6.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -542.167981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.167981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.858302 (E_RNA)
where:
Base-Base interactions energy: -361.834
where: short stacking energy: -159.275
Base-Backbone interact. energy: -0.238
local terms energy: -186.786523
where:
bonds (distance) C4'-P energy: -29.964
bonds (distance) P-C4' energy: -34.422
flat angles C4'-P-C4' energy: -35.185
flat angles P-C4'-P energy: -28.555
tors. eta vs tors. theta energy: -58.661
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -455.370227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.370227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.477321 (E_RNA)
where:
Base-Base interactions energy: -293.689
where: short stacking energy: -138.084
Base-Backbone interact. energy: -0.807
local terms energy: -166.981102
where:
bonds (distance) C4'-P energy: -31.921
bonds (distance) P-C4' energy: -37.217
flat angles C4'-P-C4' energy: -36.440
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -38.975
Dist. restrs. and SS energy: 6.107 (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: 10
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -483.877422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.877422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.028777 (E_RNA)
where:
Base-Base interactions energy: -335.854
where: short stacking energy: -141.996
Base-Backbone interact. energy: -0.457
local terms energy: -154.557479
where:
bonds (distance) C4'-P energy: -31.156
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -27.500
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -42.414
Dist. restrs. and SS energy: 6.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -434.737038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.737038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.179934 (E_RNA)
where:
Base-Base interactions energy: -281.975
where: short stacking energy: -128.673
Base-Backbone interact. energy: -0.005
local terms energy: -157.200447
where:
bonds (distance) C4'-P energy: -30.886
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -35.423
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -38.247
Dist. restrs. and SS energy: 4.443 (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: 4
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -333.627260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.627260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.515931 (E_RNA)
where:
Base-Base interactions energy: -220.750
where: short stacking energy: -96.502
Base-Backbone interact. energy: -0.557
local terms energy: -119.791856
where:
bonds (distance) C4'-P energy: -30.891
bonds (distance) P-C4' energy: -24.530
flat angles C4'-P-C4' energy: -23.673
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -22.773
Dist. restrs. and SS energy: 6.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -312.956255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.956255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.029788 (E_RNA)
where:
Base-Base interactions energy: -202.169
where: short stacking energy: -90.976
Base-Backbone interact. energy: 0.501
local terms energy: -118.828537
where:
bonds (distance) C4'-P energy: -20.162
bonds (distance) P-C4' energy: -35.909
flat angles C4'-P-C4' energy: -25.329
flat angles P-C4'-P energy: -16.651
tors. eta vs tors. theta energy: -20.776
Dist. restrs. and SS energy: 6.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -238.032956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.032956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.694971 (E_RNA)
where:
Base-Base interactions energy: -123.947
where: short stacking energy: -64.642
Base-Backbone interact. energy: -1.075
local terms energy: -120.673466
where:
bonds (distance) C4'-P energy: -24.711
bonds (distance) P-C4' energy: -41.015
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -12.227
Dist. restrs. and SS energy: 7.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -580.766814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.766814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.138863 (E_RNA)
where:
Base-Base interactions energy: -397.882
where: short stacking energy: -183.070
Base-Backbone interact. energy: -0.058
local terms energy: -190.924984
where:
bonds (distance) C4'-P energy: -36.767
bonds (distance) P-C4' energy: -36.852
flat angles C4'-P-C4' energy: -39.790
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -58.727
Dist. restrs. and SS energy: 6.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -572.751688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.751688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.269098 (E_RNA)
where:
Base-Base interactions energy: -400.556
where: short stacking energy: -180.250
Base-Backbone interact. energy: -0.293
local terms energy: -177.419969
where:
bonds (distance) C4'-P energy: -27.113
bonds (distance) P-C4' energy: -36.085
flat angles C4'-P-C4' energy: -36.583
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -56.931
Dist. restrs. and SS energy: 5.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -561.278203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.278203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.296043 (E_RNA)
where:
Base-Base interactions energy: -383.466
where: short stacking energy: -173.997
Base-Backbone interact. energy: -0.733
local terms energy: -183.097204
where:
bonds (distance) C4'-P energy: -32.716
bonds (distance) P-C4' energy: -32.025
flat angles C4'-P-C4' energy: -31.852
flat angles P-C4'-P energy: -30.245
tors. eta vs tors. theta energy: -56.259
Dist. restrs. and SS energy: 6.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -531.204735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.204735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.418618 (E_RNA)
where:
Base-Base interactions energy: -379.045
where: short stacking energy: -156.158
Base-Backbone interact. energy: -0.722
local terms energy: -157.651354
where:
bonds (distance) C4'-P energy: -23.156
bonds (distance) P-C4' energy: -34.952
flat angles C4'-P-C4' energy: -38.175
flat angles P-C4'-P energy: -13.165
tors. eta vs tors. theta energy: -48.204
Dist. restrs. and SS energy: 6.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -469.423600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.423600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.517272 (E_RNA)
where:
Base-Base interactions energy: -304.147
where: short stacking energy: -135.028
Base-Backbone interact. energy: -0.593
local terms energy: -171.777407
where:
bonds (distance) C4'-P energy: -33.180
bonds (distance) P-C4' energy: -38.454
flat angles C4'-P-C4' energy: -28.747
flat angles P-C4'-P energy: -26.480
tors. eta vs tors. theta energy: -44.917
Dist. restrs. and SS energy: 7.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -487.083983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.083983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.051522 (E_RNA)
where:
Base-Base interactions energy: -340.324
where: short stacking energy: -147.948
Base-Backbone interact. energy: -0.634
local terms energy: -152.093415
where:
bonds (distance) C4'-P energy: -31.549
bonds (distance) P-C4' energy: -27.129
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -16.264
tors. eta vs tors. theta energy: -46.139
Dist. restrs. and SS energy: 5.968 (S_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: 241
Temperature: 1.200000
Total energy: -434.733948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.733948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.390807 (E_RNA)
where:
Base-Base interactions energy: -283.085
where: short stacking energy: -129.099
Base-Backbone interact. energy: -0.019
local terms energy: -159.108458
where:
bonds (distance) C4'-P energy: -33.231
bonds (distance) P-C4' energy: -24.164
flat angles C4'-P-C4' energy: -38.580
flat angles P-C4'-P energy: -24.861
tors. eta vs tors. theta energy: -38.273
Dist. restrs. and SS energy: 6.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -320.797331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.797331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.234456 (E_RNA)
where:
Base-Base interactions energy: -199.654
where: short stacking energy: -90.383
Base-Backbone interact. energy: 1.018
local terms energy: -128.598544
where:
bonds (distance) C4'-P energy: -28.709
bonds (distance) P-C4' energy: -33.949
flat angles C4'-P-C4' energy: -17.212
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -24.892
Dist. restrs. and SS energy: 6.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -338.321772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.321772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.563439 (E_RNA)
where:
Base-Base interactions energy: -217.503
where: short stacking energy: -104.651
Base-Backbone interact. energy: -0.309
local terms energy: -125.752088
where:
bonds (distance) C4'-P energy: -30.130
bonds (distance) P-C4' energy: -28.300
flat angles C4'-P-C4' energy: -21.912
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -29.680
Dist. restrs. and SS energy: 5.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -220.651943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.651943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.716922 (E_RNA)
where:
Base-Base interactions energy: -121.854
where: short stacking energy: -71.413
Base-Backbone interact. energy: -0.267
local terms energy: -103.594943
where:
bonds (distance) C4'-P energy: -30.151
bonds (distance) P-C4' energy: -29.556
flat angles C4'-P-C4' energy: -28.064
flat angles P-C4'-P energy: -6.890
tors. eta vs tors. theta energy: -8.934
Dist. restrs. and SS energy: 5.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -584.312143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.312143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.135874 (E_RNA)
where:
Base-Base interactions energy: -403.789
where: short stacking energy: -175.479
Base-Backbone interact. energy: -0.172
local terms energy: -186.175151
where:
bonds (distance) C4'-P energy: -31.548
bonds (distance) P-C4' energy: -32.199
flat angles C4'-P-C4' energy: -41.179
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -57.385
Dist. restrs. and SS energy: 5.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -566.726139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.726139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.004584 (E_RNA)
where:
Base-Base interactions energy: -391.835
where: short stacking energy: -170.305
Base-Backbone interact. energy: 0.044
local terms energy: -180.212952
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -34.624
flat angles C4'-P-C4' energy: -35.437
flat angles P-C4'-P energy: -26.641
tors. eta vs tors. theta energy: -56.648
Dist. restrs. and SS energy: 5.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -548.957234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.957234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.706675 (E_RNA)
where:
Base-Base interactions energy: -384.482
where: short stacking energy: -162.284
Base-Backbone interact. energy: -0.042
local terms energy: -171.182733
where:
bonds (distance) C4'-P energy: -31.491
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -33.203
flat angles P-C4'-P energy: -25.934
tors. eta vs tors. theta energy: -52.407
Dist. restrs. and SS energy: 6.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -523.004335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.004335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.703840 (E_RNA)
where:
Base-Base interactions energy: -355.118
where: short stacking energy: -147.446
Base-Backbone interact. energy: -0.413
local terms energy: -174.172548
where:
bonds (distance) C4'-P energy: -37.981
bonds (distance) P-C4' energy: -34.698
flat angles C4'-P-C4' energy: -38.767
flat angles P-C4'-P energy: -17.533
tors. eta vs tors. theta energy: -45.193
Dist. restrs. and SS energy: 6.700 (S_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: 242
Temperature: 1.100000
Total energy: -483.892043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.892043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.012869 (E_RNA)
where:
Base-Base interactions energy: -338.636
where: short stacking energy: -150.033
Base-Backbone interact. energy: 1.025
local terms energy: -154.548084
where:
bonds (distance) C4'-P energy: -29.225
bonds (distance) P-C4' energy: -18.738
flat angles C4'-P-C4' energy: -38.671
flat angles P-C4'-P energy: -19.805
tors. eta vs tors. theta energy: -48.109
Dist. restrs. and SS energy: 6.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -456.315505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.315505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.029493 (E_RNA)
where:
Base-Base interactions energy: -306.457
where: short stacking energy: -132.093
Base-Backbone interact. energy: -0.322
local terms energy: -155.250566
where:
bonds (distance) C4'-P energy: -32.189
bonds (distance) P-C4' energy: -34.884
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -20.462
tors. eta vs tors. theta energy: -38.982
Dist. restrs. and SS energy: 5.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -425.089382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.089382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.110724 (E_RNA)
where:
Base-Base interactions energy: -284.663
where: short stacking energy: -133.718
Base-Backbone interact. energy: -0.099
local terms energy: -146.349093
where:
bonds (distance) C4'-P energy: -33.746
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -24.513
flat angles P-C4'-P energy: -17.681
tors. eta vs tors. theta energy: -40.090
Dist. restrs. and SS energy: 6.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -357.896727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.896727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.497231 (E_RNA)
where:
Base-Base interactions energy: -233.171
where: short stacking energy: -99.848
Base-Backbone interact. energy: 0.677
local terms energy: -132.003211
where:
bonds (distance) C4'-P energy: -34.400
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -31.930
flat angles P-C4'-P energy: -15.783
tors. eta vs tors. theta energy: -23.757
Dist. restrs. and SS energy: 6.601 (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: 4
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -350.422479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.422479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.068168 (E_RNA)
where:
Base-Base interactions energy: -233.502
where: short stacking energy: -96.759
Base-Backbone interact. energy: 1.051
local terms energy: -124.617519
where:
bonds (distance) C4'-P energy: -16.878
bonds (distance) P-C4' energy: -32.202
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -23.681
tors. eta vs tors. theta energy: -23.835
Dist. restrs. and SS energy: 6.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -254.822985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.822985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.739807 (E_RNA)
where:
Base-Base interactions energy: -147.839
where: short stacking energy: -67.367
Base-Backbone interact. energy: -0.509
local terms energy: -112.392302
where:
bonds (distance) C4'-P energy: -30.860
bonds (distance) P-C4' energy: -31.399
flat angles C4'-P-C4' energy: -22.367
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -6.277
Dist. restrs. and SS energy: 5.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -593.152916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.152916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.234897 (E_RNA)
where:
Base-Base interactions energy: -407.469
where: short stacking energy: -198.236
Base-Backbone interact. energy: -0.636
local terms energy: -192.130415
where:
bonds (distance) C4'-P energy: -29.603
bonds (distance) P-C4' energy: -34.530
flat angles C4'-P-C4' energy: -42.769
flat angles P-C4'-P energy: -26.470
tors. eta vs tors. theta energy: -58.759
Dist. restrs. and SS energy: 7.082 (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: 6
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -552.502270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.502270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.931562 (E_RNA)
where:
Base-Base interactions energy: -378.442
where: short stacking energy: -166.106
Base-Backbone interact. energy: -0.483
local terms energy: -179.146571
where:
bonds (distance) C4'-P energy: -35.736
bonds (distance) P-C4' energy: -36.762
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -53.168
Dist. restrs. and SS energy: 5.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -563.353101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.353101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.703876 (E_RNA)
where:
Base-Base interactions energy: -383.549
where: short stacking energy: -174.197
Base-Backbone interact. energy: -0.145
local terms energy: -185.010102
where:
bonds (distance) C4'-P energy: -30.794
bonds (distance) P-C4' energy: -36.702
flat angles C4'-P-C4' energy: -39.998
flat angles P-C4'-P energy: -20.448
tors. eta vs tors. theta energy: -57.069
Dist. restrs. and SS energy: 5.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -508.773065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.773065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.756293 (E_RNA)
where:
Base-Base interactions energy: -352.235
where: short stacking energy: -154.047
Base-Backbone interact. energy: -0.238
local terms energy: -162.283157
where:
bonds (distance) C4'-P energy: -28.826
bonds (distance) P-C4' energy: -32.055
flat angles C4'-P-C4' energy: -33.204
flat angles P-C4'-P energy: -22.843
tors. eta vs tors. theta energy: -45.355
Dist. restrs. and SS energy: 5.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -497.117801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.117801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.265208 (E_RNA)
where:
Base-Base interactions energy: -343.406
where: short stacking energy: -157.931
Base-Backbone interact. energy: -0.147
local terms energy: -159.260444
where:
bonds (distance) C4'-P energy: -23.616
bonds (distance) P-C4' energy: -31.905
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -27.522
tors. eta vs tors. theta energy: -43.261
Dist. restrs. and SS energy: 5.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -438.023812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.023812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.612620 (E_RNA)
where:
Base-Base interactions energy: -287.395
where: short stacking energy: -137.258
Base-Backbone interact. energy: 0.155
local terms energy: -157.372807
where:
bonds (distance) C4'-P energy: -31.514
bonds (distance) P-C4' energy: -31.563
flat angles C4'-P-C4' energy: -30.358
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -40.785
Dist. restrs. and SS energy: 6.589 (S_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: 243
Temperature: 1.200000
Total energy: -451.622561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.622561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.886212 (E_RNA)
where:
Base-Base interactions energy: -301.837
where: short stacking energy: -136.086
Base-Backbone interact. energy: -0.132
local terms energy: -156.595066
where:
bonds (distance) C4'-P energy: -33.137
bonds (distance) P-C4' energy: -33.533
flat angles C4'-P-C4' energy: -34.402
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -39.869
Dist. restrs. and SS energy: 6.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -351.329265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.329265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.236893 (E_RNA)
where:
Base-Base interactions energy: -226.096
where: short stacking energy: -101.459
Base-Backbone interact. energy: -0.666
local terms energy: -129.475567
where:
bonds (distance) C4'-P energy: -33.055
bonds (distance) P-C4' energy: -24.784
flat angles C4'-P-C4' energy: -31.280
flat angles P-C4'-P energy: -19.010
tors. eta vs tors. theta energy: -21.347
Dist. restrs. and SS energy: 4.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -310.435892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.435892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.641001 (E_RNA)
where:
Base-Base interactions energy: -199.955
where: short stacking energy: -73.592
Base-Backbone interact. energy: -1.620
local terms energy: -117.257401
where:
bonds (distance) C4'-P energy: -28.985
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -25.716
flat angles P-C4'-P energy: -18.554
tors. eta vs tors. theta energy: -16.453
Dist. restrs. and SS energy: 8.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -257.824147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.824147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.257950 (E_RNA)
where:
Base-Base interactions energy: -161.467
where: short stacking energy: -73.898
Base-Backbone interact. energy: -0.385
local terms energy: -101.406301
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -23.670
flat angles C4'-P-C4' energy: -26.839
flat angles P-C4'-P energy: -12.487
tors. eta vs tors. theta energy: -12.080
Dist. restrs. and SS energy: 5.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -594.560535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.560535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.424718 (E_RNA)
where:
Base-Base interactions energy: -407.122
where: short stacking energy: -186.984
Base-Backbone interact. energy: -0.374
local terms energy: -192.928306
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -36.440
flat angles C4'-P-C4' energy: -40.371
flat angles P-C4'-P energy: -30.978
tors. eta vs tors. theta energy: -57.998
Dist. restrs. and SS energy: 5.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -563.082413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.082413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.946854 (E_RNA)
where:
Base-Base interactions energy: -390.497
where: short stacking energy: -171.339
Base-Backbone interact. energy: -0.796
local terms energy: -178.654110
where:
bonds (distance) C4'-P energy: -28.043
bonds (distance) P-C4' energy: -30.588
flat angles C4'-P-C4' energy: -37.748
flat angles P-C4'-P energy: -27.759
tors. eta vs tors. theta energy: -54.516
Dist. restrs. and SS energy: 6.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -552.004040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.004040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.135930 (E_RNA)
where:
Base-Base interactions energy: -376.884
where: short stacking energy: -158.438
Base-Backbone interact. energy: -0.959
local terms energy: -181.292932
where:
bonds (distance) C4'-P energy: -33.180
bonds (distance) P-C4' energy: -28.115
flat angles C4'-P-C4' energy: -38.077
flat angles P-C4'-P energy: -28.370
tors. eta vs tors. theta energy: -53.551
Dist. restrs. and SS energy: 7.132 (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: 7
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -509.031271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.031271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.049418 (E_RNA)
where:
Base-Base interactions energy: -343.071
where: short stacking energy: -141.219
Base-Backbone interact. energy: -0.453
local terms energy: -171.525038
where:
bonds (distance) C4'-P energy: -31.315
bonds (distance) P-C4' energy: -35.275
flat angles C4'-P-C4' energy: -34.622
flat angles P-C4'-P energy: -26.347
tors. eta vs tors. theta energy: -43.966
Dist. restrs. and SS energy: 6.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -486.617202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.617202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.618519 (E_RNA)
where:
Base-Base interactions energy: -327.974
where: short stacking energy: -163.968
Base-Backbone interact. energy: 0.822
local terms energy: -165.052265
where:
bonds (distance) C4'-P energy: -19.040
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -38.645
flat angles P-C4'-P energy: -23.033
tors. eta vs tors. theta energy: -53.378
Dist. restrs. and SS energy: 5.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -467.715511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.715511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.623449 (E_RNA)
where:
Base-Base interactions energy: -325.360
where: short stacking energy: -140.811
Base-Backbone interact. energy: -0.252
local terms energy: -150.011819
where:
bonds (distance) C4'-P energy: -23.537
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -34.876
flat angles P-C4'-P energy: -21.185
tors. eta vs tors. theta energy: -41.292
Dist. restrs. and SS energy: 7.908 (S_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: 244
Temperature: 1.200000
Total energy: -454.841862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.841862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.344852 (E_RNA)
where:
Base-Base interactions energy: -293.614
where: short stacking energy: -147.947
Base-Backbone interact. energy: -1.933
local terms energy: -165.049556
where:
bonds (distance) C4'-P energy: -33.324
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -27.896
tors. eta vs tors. theta energy: -46.634
Dist. restrs. and SS energy: 5.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -336.724454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.724454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.433220 (E_RNA)
where:
Base-Base interactions energy: -219.940
where: short stacking energy: -120.146
Base-Backbone interact. energy: -0.352
local terms energy: -122.141112
where:
bonds (distance) C4'-P energy: -26.295
bonds (distance) P-C4' energy: -28.655
flat angles C4'-P-C4' energy: -26.512
flat angles P-C4'-P energy: -15.167
tors. eta vs tors. theta energy: -25.512
Dist. restrs. and SS energy: 5.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -311.240564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.240564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.601150 (E_RNA)
where:
Base-Base interactions energy: -201.085
where: short stacking energy: -93.012
Base-Backbone interact. energy: -0.494
local terms energy: -116.021600
where:
bonds (distance) C4'-P energy: -23.674
bonds (distance) P-C4' energy: -25.473
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -11.611
tors. eta vs tors. theta energy: -23.860
Dist. restrs. and SS energy: 6.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -251.000583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.000583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.030673 (E_RNA)
where:
Base-Base interactions energy: -151.191
where: short stacking energy: -78.423
Base-Backbone interact. energy: -0.404
local terms energy: -104.435071
where:
bonds (distance) C4'-P energy: -12.897
bonds (distance) P-C4' energy: -30.924
flat angles C4'-P-C4' energy: -24.156
flat angles P-C4'-P energy: -16.024
tors. eta vs tors. theta energy: -20.433
Dist. restrs. and SS energy: 5.030 (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: 2
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -583.745851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.745851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.352954 (E_RNA)
where:
Base-Base interactions energy: -407.722
where: short stacking energy: -180.723
Base-Backbone interact. energy: -0.290
local terms energy: -182.341091
where:
bonds (distance) C4'-P energy: -34.766
bonds (distance) P-C4' energy: -35.139
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -25.395
tors. eta vs tors. theta energy: -55.373
Dist. restrs. and SS energy: 6.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -561.590450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.590450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.173713 (E_RNA)
where:
Base-Base interactions energy: -385.678
where: short stacking energy: -157.374
Base-Backbone interact. energy: -0.359
local terms energy: -181.135947
where:
bonds (distance) C4'-P energy: -34.055
bonds (distance) P-C4' energy: -31.950
flat angles C4'-P-C4' energy: -38.389
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -52.533
Dist. restrs. and SS energy: 5.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -543.258945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.258945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.207499 (E_RNA)
where:
Base-Base interactions energy: -380.336
where: short stacking energy: -159.839
Base-Backbone interact. energy: -0.105
local terms energy: -168.951010
where:
bonds (distance) C4'-P energy: -33.834
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -27.979
tors. eta vs tors. theta energy: -47.858
Dist. restrs. and SS energy: 5.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -506.899531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.899531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.620318 (E_RNA)
where:
Base-Base interactions energy: -342.798
where: short stacking energy: -149.319
Base-Backbone interact. energy: -0.097
local terms energy: -170.258245
where:
bonds (distance) C4'-P energy: -29.410
bonds (distance) P-C4' energy: -35.404
flat angles C4'-P-C4' energy: -32.689
flat angles P-C4'-P energy: -23.445
tors. eta vs tors. theta energy: -49.310
Dist. restrs. and SS energy: 5.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -455.285613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.285613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.236977 (E_RNA)
where:
Base-Base interactions energy: -304.239
where: short stacking energy: -139.503
Base-Backbone interact. energy: -0.099
local terms energy: -155.899424
where:
bonds (distance) C4'-P energy: -29.697
bonds (distance) P-C4' energy: -28.766
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -21.097
tors. eta vs tors. theta energy: -42.059
Dist. restrs. and SS energy: 4.951 (S_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: 245
Temperature: 1.150000
Total energy: -461.654377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.654377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.299387 (E_RNA)
where:
Base-Base interactions energy: -306.299
where: short stacking energy: -142.068
Base-Backbone interact. energy: -0.499
local terms energy: -160.501082
where:
bonds (distance) C4'-P energy: -31.590
bonds (distance) P-C4' energy: -32.841
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -37.049
Dist. restrs. and SS energy: 5.645 (S_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: 245
Temperature: 1.200000
Total energy: -430.842485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.842485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.479197 (E_RNA)
where:
Base-Base interactions energy: -282.406
where: short stacking energy: -134.353
Base-Backbone interact. energy: -0.623
local terms energy: -155.449694
where:
bonds (distance) C4'-P energy: -28.468
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -36.579
flat angles P-C4'-P energy: -25.349
tors. eta vs tors. theta energy: -37.503
Dist. restrs. and SS energy: 7.637 (S_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: 245
Temperature: 1.250000
Total energy: -344.888173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.888173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.129967 (E_RNA)
where:
Base-Base interactions energy: -236.843
where: short stacking energy: -114.710
Base-Backbone interact. energy: 1.192
local terms energy: -117.478998
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -19.277
flat angles C4'-P-C4' energy: -27.920
flat angles P-C4'-P energy: -16.151
tors. eta vs tors. theta energy: -28.211
Dist. restrs. and SS energy: 8.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -294.182230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.182230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.213166 (E_RNA)
where:
Base-Base interactions energy: -185.323
where: short stacking energy: -103.229
Base-Backbone interact. energy: 0.446
local terms energy: -116.488861
where:
bonds (distance) C4'-P energy: -26.054
bonds (distance) P-C4' energy: -20.946
flat angles C4'-P-C4' energy: -27.949
flat angles P-C4'-P energy: -14.023
tors. eta vs tors. theta energy: -27.517
Dist. restrs. and SS energy: 6.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -268.032145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.032145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.796813 (E_RNA)
where:
Base-Base interactions energy: -154.766
where: short stacking energy: -75.264
Base-Backbone interact. energy: -1.479
local terms energy: -117.552194
where:
bonds (distance) C4'-P energy: -29.842
bonds (distance) P-C4' energy: -30.160
flat angles C4'-P-C4' energy: -19.549
flat angles P-C4'-P energy: -15.233
tors. eta vs tors. theta energy: -22.767
Dist. restrs. and SS energy: 5.765 (S_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: 246
Temperature: 0.900000
Total energy: -573.226999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.226999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.523757 (E_RNA)
where:
Base-Base interactions energy: -395.519
where: short stacking energy: -168.143
Base-Backbone interact. energy: -0.752
local terms energy: -182.867057
where:
bonds (distance) C4'-P energy: -30.509
bonds (distance) P-C4' energy: -32.767
flat angles C4'-P-C4' energy: -39.518
flat angles P-C4'-P energy: -22.758
tors. eta vs tors. theta energy: -57.315
Dist. restrs. and SS energy: 5.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -556.077968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.077968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.089982 (E_RNA)
where:
Base-Base interactions energy: -393.766
where: short stacking energy: -167.315
Base-Backbone interact. energy: -0.044
local terms energy: -167.279512
where:
bonds (distance) C4'-P energy: -28.868
bonds (distance) P-C4' energy: -32.634
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -24.081
tors. eta vs tors. theta energy: -49.603
Dist. restrs. and SS energy: 5.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -545.203305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.203305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.435096 (E_RNA)
where:
Base-Base interactions energy: -383.136
where: short stacking energy: -176.444
Base-Backbone interact. energy: -0.410
local terms energy: -167.889368
where:
bonds (distance) C4'-P energy: -32.586
bonds (distance) P-C4' energy: -33.543
flat angles C4'-P-C4' energy: -34.932
flat angles P-C4'-P energy: -14.161
tors. eta vs tors. theta energy: -52.667
Dist. restrs. and SS energy: 6.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -534.764718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.764718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.309392 (E_RNA)
where:
Base-Base interactions energy: -366.264
where: short stacking energy: -165.603
Base-Backbone interact. energy: -0.039
local terms energy: -175.005932
where:
bonds (distance) C4'-P energy: -34.244
bonds (distance) P-C4' energy: -33.984
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -55.037
Dist. restrs. and SS energy: 6.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -482.187526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.187526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.196351 (E_RNA)
where:
Base-Base interactions energy: -323.652
where: short stacking energy: -139.393
Base-Backbone interact. energy: -1.260
local terms energy: -164.373818
where:
bonds (distance) C4'-P energy: -30.989
bonds (distance) P-C4' energy: -34.722
flat angles C4'-P-C4' energy: -34.316
flat angles P-C4'-P energy: -24.051
tors. eta vs tors. theta energy: -40.296
Dist. restrs. and SS energy: 7.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -441.438572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.438572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.839581 (E_RNA)
where:
Base-Base interactions energy: -303.863
where: short stacking energy: -141.676
Base-Backbone interact. energy: 1.623
local terms energy: -150.237052
where:
bonds (distance) C4'-P energy: -32.685
bonds (distance) P-C4' energy: -24.601
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -42.542
Dist. restrs. and SS energy: 7.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.637 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -428.017875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.017875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.309637 (E_RNA)
where:
Base-Base interactions energy: -280.586
where: short stacking energy: -122.224
Base-Backbone interact. energy: -0.696
local terms energy: -153.027783
where:
bonds (distance) C4'-P energy: -32.074
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -25.271
tors. eta vs tors. theta energy: -38.595
Dist. restrs. and SS energy: 6.292 (S_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: 246
Temperature: 1.250000
Total energy: -341.971059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.971059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.081594 (E_RNA)
where:
Base-Base interactions energy: -217.313
where: short stacking energy: -100.514
Base-Backbone interact. energy: -0.330
local terms energy: -131.438630
where:
bonds (distance) C4'-P energy: -31.030
bonds (distance) P-C4' energy: -28.574
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -22.076
tors. eta vs tors. theta energy: -19.876
Dist. restrs. and SS energy: 7.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -321.792120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.792120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.880093 (E_RNA)
where:
Base-Base interactions energy: -198.005
where: short stacking energy: -85.739
Base-Backbone interact. energy: -0.164
local terms energy: -128.710812
where:
bonds (distance) C4'-P energy: -25.728
bonds (distance) P-C4' energy: -33.306
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -18.052
tors. eta vs tors. theta energy: -21.683
Dist. restrs. and SS energy: 5.088 (S_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: 246
Temperature: 1.350000
Total energy: -261.943654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.943654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.994617 (E_RNA)
where:
Base-Base interactions energy: -155.360
where: short stacking energy: -67.690
Base-Backbone interact. energy: 1.916
local terms energy: -114.550872
where:
bonds (distance) C4'-P energy: -31.254
bonds (distance) P-C4' energy: -29.446
flat angles C4'-P-C4' energy: -28.267
flat angles P-C4'-P energy: -14.389
tors. eta vs tors. theta energy: -11.196
Dist. restrs. and SS energy: 6.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -579.973721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.973721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.697975 (E_RNA)
where:
Base-Base interactions energy: -398.466
where: short stacking energy: -176.429
Base-Backbone interact. energy: -0.069
local terms energy: -187.163277
where:
bonds (distance) C4'-P energy: -37.628
bonds (distance) P-C4' energy: -38.196
flat angles C4'-P-C4' energy: -33.440
flat angles P-C4'-P energy: -26.953
tors. eta vs tors. theta energy: -50.946
Dist. restrs. and SS energy: 5.724 (S_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: 247
Temperature: 0.950000
Total energy: -548.292962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.292962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.696148 (E_RNA)
where:
Base-Base interactions energy: -388.731
where: short stacking energy: -168.367
Base-Backbone interact. energy: -0.110
local terms energy: -165.130096
where:
bonds (distance) C4'-P energy: -31.710
bonds (distance) P-C4' energy: -30.033
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -19.202
tors. eta vs tors. theta energy: -53.199
Dist. restrs. and SS energy: 5.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -547.988812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.988812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.433968 (E_RNA)
where:
Base-Base interactions energy: -376.749
where: short stacking energy: -166.067
Base-Backbone interact. energy: 2.140
local terms energy: -179.825338
where:
bonds (distance) C4'-P energy: -35.251
bonds (distance) P-C4' energy: -34.734
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -26.382
tors. eta vs tors. theta energy: -54.665
Dist. restrs. and SS energy: 6.445 (S_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: 247
Temperature: 1.050000
Total energy: -529.459123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.459123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.606367 (E_RNA)
where:
Base-Base interactions energy: -354.857
where: short stacking energy: -157.579
Base-Backbone interact. energy: -0.091
local terms energy: -183.032302
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -28.556
flat angles C4'-P-C4' energy: -38.344
flat angles P-C4'-P energy: -30.496
tors. eta vs tors. theta energy: -55.847
Dist. restrs. and SS energy: 6.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -490.530321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.530321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.836479 (E_RNA)
where:
Base-Base interactions energy: -337.673
where: short stacking energy: -136.962
Base-Backbone interact. energy: -0.983
local terms energy: -161.441439
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -34.550
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -28.437
tors. eta vs tors. theta energy: -38.303
Dist. restrs. and SS energy: 8.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -430.242677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.242677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.179141 (E_RNA)
where:
Base-Base interactions energy: -295.575
where: short stacking energy: -123.862
Base-Backbone interact. energy: -0.337
local terms energy: -139.592303
where:
bonds (distance) C4'-P energy: -20.651
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -37.707
flat angles P-C4'-P energy: -22.171
tors. eta vs tors. theta energy: -33.731
Dist. restrs. and SS energy: 4.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -435.553024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.553024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.457230 (E_RNA)
where:
Base-Base interactions energy: -292.097
where: short stacking energy: -131.958
Base-Backbone interact. energy: -0.416
local terms energy: -149.943825
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -28.048
flat angles C4'-P-C4' energy: -33.621
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -36.971
Dist. restrs. and SS energy: 6.904 (S_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: 247
Temperature: 1.250000
Total energy: -365.986066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.986066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.546807 (E_RNA)
where:
Base-Base interactions energy: -249.352
where: short stacking energy: -110.077
Base-Backbone interact. energy: -0.392
local terms energy: -121.948101
where:
bonds (distance) C4'-P energy: -27.929
bonds (distance) P-C4' energy: -17.271
flat angles C4'-P-C4' energy: -32.640
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -23.388
Dist. restrs. and SS energy: 4.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -357.859605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.859605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.741262 (E_RNA)
where:
Base-Base interactions energy: -239.732
where: short stacking energy: -102.232
Base-Backbone interact. energy: 3.104
local terms energy: -130.113302
where:
bonds (distance) C4'-P energy: -22.026
bonds (distance) P-C4' energy: -30.213
flat angles C4'-P-C4' energy: -25.948
flat angles P-C4'-P energy: -25.247
tors. eta vs tors. theta energy: -26.679
Dist. restrs. and SS energy: 8.882 (S_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: 247
Temperature: 1.350000
Total energy: -203.434928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.434928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.148113 (E_RNA)
where:
Base-Base interactions energy: -119.468
where: short stacking energy: -66.680
Base-Backbone interact. energy: 5.344
local terms energy: -97.023503
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -33.562
flat angles C4'-P-C4' energy: -22.456
flat angles P-C4'-P energy: -7.069
tors. eta vs tors. theta energy: -10.583
Dist. restrs. and SS energy: 7.713 (S_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: 248
Temperature: 0.900000
Total energy: -592.078789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.078789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.183184 (E_RNA)
where:
Base-Base interactions energy: -408.319
where: short stacking energy: -181.604
Base-Backbone interact. energy: -0.010
local terms energy: -189.854261
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -39.054
flat angles C4'-P-C4' energy: -35.135
flat angles P-C4'-P energy: -26.769
tors. eta vs tors. theta energy: -59.429
Dist. restrs. and SS energy: 6.104 (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: 7
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -530.999361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.999361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.657557 (E_RNA)
where:
Base-Base interactions energy: -362.654
where: short stacking energy: -153.543
Base-Backbone interact. energy: -0.032
local terms energy: -173.972376
where:
bonds (distance) C4'-P energy: -37.364
bonds (distance) P-C4' energy: -30.758
flat angles C4'-P-C4' energy: -36.344
flat angles P-C4'-P energy: -18.639
tors. eta vs tors. theta energy: -50.867
Dist. restrs. and SS energy: 5.658 (S_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: 248
Temperature: 1.000000
Total energy: -558.366788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.366788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.052422 (E_RNA)
where:
Base-Base interactions energy: -388.047
where: short stacking energy: -157.556
Base-Backbone interact. energy: -0.036
local terms energy: -176.969452
where:
bonds (distance) C4'-P energy: -24.181
bonds (distance) P-C4' energy: -38.161
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -30.397
tors. eta vs tors. theta energy: -52.879
Dist. restrs. and SS energy: 6.686 (S_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: 248
Temperature: 1.050000
Total energy: -548.408817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.408817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.174724 (E_RNA)
where:
Base-Base interactions energy: -388.174
where: short stacking energy: -172.775
Base-Backbone interact. energy: 0.073
local terms energy: -165.073824
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -29.606
flat angles C4'-P-C4' energy: -35.430
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -53.884
Dist. restrs. and SS energy: 4.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -457.484940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.484940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.912882 (E_RNA)
where:
Base-Base interactions energy: -321.733
where: short stacking energy: -135.251
Base-Backbone interact. energy: -0.446
local terms energy: -140.733492
where:
bonds (distance) C4'-P energy: -22.883
bonds (distance) P-C4' energy: -26.228
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -35.725
Dist. restrs. and SS energy: 5.428 (S_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: 248
Temperature: 1.150000
Total energy: -423.631735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.631735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.705953 (E_RNA)
where:
Base-Base interactions energy: -291.328
where: short stacking energy: -122.400
Base-Backbone interact. energy: 1.838
local terms energy: -140.216399
where:
bonds (distance) C4'-P energy: -21.514
bonds (distance) P-C4' energy: -33.415
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -20.973
tors. eta vs tors. theta energy: -32.982
Dist. restrs. and SS energy: 6.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -436.670090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.670090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.708032 (E_RNA)
where:
Base-Base interactions energy: -280.222
where: short stacking energy: -134.104
Base-Backbone interact. energy: -0.305
local terms energy: -161.181591
where:
bonds (distance) C4'-P energy: -35.533
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -41.611
Dist. restrs. and SS energy: 5.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -399.725880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.725880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.939970 (E_RNA)
where:
Base-Base interactions energy: -266.808
where: short stacking energy: -122.920
Base-Backbone interact. energy: 0.076
local terms energy: -139.704602
where:
bonds (distance) C4'-P energy: -28.155
bonds (distance) P-C4' energy: -32.630
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -15.571
tors. eta vs tors. theta energy: -32.451
Dist. restrs. and SS energy: 6.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -338.343082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.343082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.866027 (E_RNA)
where:
Base-Base interactions energy: -209.014
where: short stacking energy: -100.191
Base-Backbone interact. energy: -1.125
local terms energy: -134.727691
where:
bonds (distance) C4'-P energy: -24.516
bonds (distance) P-C4' energy: -31.396
flat angles C4'-P-C4' energy: -35.187
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -21.577
Dist. restrs. and SS energy: 6.523 (S_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: 248
Temperature: 1.350000
Total energy: -265.523007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.523007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.009129 (E_RNA)
where:
Base-Base interactions energy: -159.702
where: short stacking energy: -75.493
Base-Backbone interact. energy: -0.348
local terms energy: -113.958483
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -30.898
flat angles C4'-P-C4' energy: -19.979
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -13.536
Dist. restrs. and SS energy: 8.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -603.754377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.754377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.517748 (E_RNA)
where:
Base-Base interactions energy: -410.079
where: short stacking energy: -189.048
Base-Backbone interact. energy: -0.416
local terms energy: -199.022182
where:
bonds (distance) C4'-P energy: -34.448
bonds (distance) P-C4' energy: -35.207
flat angles C4'-P-C4' energy: -40.325
flat angles P-C4'-P energy: -27.768
tors. eta vs tors. theta energy: -61.274
Dist. restrs. and SS energy: 5.763 (S_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: 249
Temperature: 0.950000
Total energy: -574.227580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.227580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.401997 (E_RNA)
where:
Base-Base interactions energy: -392.047
where: short stacking energy: -171.780
Base-Backbone interact. energy: -0.422
local terms energy: -185.964388
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -32.029
flat angles C4'-P-C4' energy: -39.014
flat angles P-C4'-P energy: -27.642
tors. eta vs tors. theta energy: -57.882
Dist. restrs. and SS energy: 4.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -560.242210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.242210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.649096 (E_RNA)
where:
Base-Base interactions energy: -393.057
where: short stacking energy: -171.986
Base-Backbone interact. energy: -0.156
local terms energy: -172.435416
where:
bonds (distance) C4'-P energy: -22.232
bonds (distance) P-C4' energy: -30.354
flat angles C4'-P-C4' energy: -35.265
flat angles P-C4'-P energy: -28.835
tors. eta vs tors. theta energy: -55.749
Dist. restrs. and SS energy: 5.407 (S_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: 249
Temperature: 1.050000
Total energy: -525.634461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.634461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.317033 (E_RNA)
where:
Base-Base interactions energy: -365.818
where: short stacking energy: -151.409
Base-Backbone interact. energy: -0.098
local terms energy: -166.401455
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -37.851
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -18.848
tors. eta vs tors. theta energy: -52.856
Dist. restrs. and SS energy: 6.683 (S_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: 249
Temperature: 1.100000
Total energy: -457.742795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.742795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.003892 (E_RNA)
where:
Base-Base interactions energy: -317.610
where: short stacking energy: -131.913
Base-Backbone interact. energy: 1.113
local terms energy: -147.507097
where:
bonds (distance) C4'-P energy: -31.183
bonds (distance) P-C4' energy: -34.430
flat angles C4'-P-C4' energy: -21.707
flat angles P-C4'-P energy: -23.553
tors. eta vs tors. theta energy: -36.635
Dist. restrs. and SS energy: 6.261 (S_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: 249
Temperature: 1.150000
Total energy: -451.718214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.718214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.071883 (E_RNA)
where:
Base-Base interactions energy: -295.076
where: short stacking energy: -136.935
Base-Backbone interact. energy: -0.146
local terms energy: -161.850354
where:
bonds (distance) C4'-P energy: -30.294
bonds (distance) P-C4' energy: -33.154
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -23.584
tors. eta vs tors. theta energy: -43.365
Dist. restrs. and SS energy: 5.354 (S_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: 249
Temperature: 1.200000
Total energy: -422.953904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.953904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.456666 (E_RNA)
where:
Base-Base interactions energy: -279.123
where: short stacking energy: -112.824
Base-Backbone interact. energy: -0.911
local terms energy: -148.422767
where:
bonds (distance) C4'-P energy: -30.447
bonds (distance) P-C4' energy: -29.344
flat angles C4'-P-C4' energy: -37.119
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -32.514
Dist. restrs. and SS energy: 5.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -391.633646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.633646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.091446 (E_RNA)
where:
Base-Base interactions energy: -250.093
where: short stacking energy: -111.576
Base-Backbone interact. energy: -0.079
local terms energy: -148.413930
where:
bonds (distance) C4'-P energy: -33.035
bonds (distance) P-C4' energy: -23.601
flat angles C4'-P-C4' energy: -29.616
flat angles P-C4'-P energy: -27.815
tors. eta vs tors. theta energy: -34.347
Dist. restrs. and SS energy: 6.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -311.877816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.877816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.873900 (E_RNA)
where:
Base-Base interactions energy: -201.203
where: short stacking energy: -93.349
Base-Backbone interact. energy: 0.056
local terms energy: -116.726702
where:
bonds (distance) C4'-P energy: -17.853
bonds (distance) P-C4' energy: -29.694
flat angles C4'-P-C4' energy: -27.855
flat angles P-C4'-P energy: -21.466
tors. eta vs tors. theta energy: -19.857
Dist. restrs. and SS energy: 5.996 (S_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: 249
Temperature: 1.350000
Total energy: -287.542879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.542879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.142510 (E_RNA)
where:
Base-Base interactions energy: -171.113
where: short stacking energy: -75.594
Base-Backbone interact. energy: -0.038
local terms energy: -121.991022
where:
bonds (distance) C4'-P energy: -27.774
bonds (distance) P-C4' energy: -33.863
flat angles C4'-P-C4' energy: -26.044
flat angles P-C4'-P energy: -13.862
tors. eta vs tors. theta energy: -20.447
Dist. restrs. and SS energy: 5.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -582.566032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.566032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.351800 (E_RNA)
where:
Base-Base interactions energy: -402.663
where: short stacking energy: -178.884
Base-Backbone interact. energy: -0.002
local terms energy: -186.805946
where:
bonds (distance) C4'-P energy: -32.488
bonds (distance) P-C4' energy: -34.235
flat angles C4'-P-C4' energy: -37.906
flat angles P-C4'-P energy: -24.172
tors. eta vs tors. theta energy: -58.005
Dist. restrs. and SS energy: 5.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -575.900893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.900893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.884239 (E_RNA)
where:
Base-Base interactions energy: -395.268
where: short stacking energy: -177.013
Base-Backbone interact. energy: -0.007
local terms energy: -186.931699
where:
bonds (distance) C4'-P energy: -27.334
bonds (distance) P-C4' energy: -35.890
flat angles C4'-P-C4' energy: -35.574
flat angles P-C4'-P energy: -31.953
tors. eta vs tors. theta energy: -56.181
Dist. restrs. and SS energy: 5.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -568.329483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.329483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.064322 (E_RNA)
where:
Base-Base interactions energy: -391.019
where: short stacking energy: -172.551
Base-Backbone interact. energy: -0.048
local terms energy: -182.996871
where:
bonds (distance) C4'-P energy: -28.551
bonds (distance) P-C4' energy: -30.490
flat angles C4'-P-C4' energy: -40.031
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -60.033
Dist. restrs. and SS energy: 5.735 (S_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: 250
Temperature: 1.050000
Total energy: -524.458893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.458893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.056765 (E_RNA)
where:
Base-Base interactions energy: -370.279
where: short stacking energy: -159.106
Base-Backbone interact. energy: 0.170
local terms energy: -160.947476
where:
bonds (distance) C4'-P energy: -32.084
bonds (distance) P-C4' energy: -34.428
flat angles C4'-P-C4' energy: -27.812
flat angles P-C4'-P energy: -21.183
tors. eta vs tors. theta energy: -45.441
Dist. restrs. and SS energy: 6.598 (S_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: 250
Temperature: 1.100000
Total energy: -473.929740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.929740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.957782 (E_RNA)
where:
Base-Base interactions energy: -316.211
where: short stacking energy: -153.787
Base-Backbone interact. energy: -0.062
local terms energy: -162.684398
where:
bonds (distance) C4'-P energy: -31.974
bonds (distance) P-C4' energy: -36.298
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -43.260
Dist. restrs. and SS energy: 5.028 (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: 10
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -419.716764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.716764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.456988 (E_RNA)
where:
Base-Base interactions energy: -285.528
where: short stacking energy: -123.821
Base-Backbone interact. energy: -0.844
local terms energy: -139.085004
where:
bonds (distance) C4'-P energy: -23.091
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -29.228
flat angles P-C4'-P energy: -17.456
tors. eta vs tors. theta energy: -37.771
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -439.789141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.789141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.175681 (E_RNA)
where:
Base-Base interactions energy: -306.776
where: short stacking energy: -148.553
Base-Backbone interact. energy: -0.013
local terms energy: -138.387135
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -23.464
flat angles C4'-P-C4' energy: -28.643
flat angles P-C4'-P energy: -24.762
tors. eta vs tors. theta energy: -38.629
Dist. restrs. and SS energy: 5.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -376.537801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.537801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.552752 (E_RNA)
where:
Base-Base interactions energy: -240.684
where: short stacking energy: -97.995
Base-Backbone interact. energy: 0.348
local terms energy: -141.982545
where:
bonds (distance) C4'-P energy: -33.948
bonds (distance) P-C4' energy: -24.727
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -28.757
Dist. restrs. and SS energy: 5.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -302.021637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.021637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.178329 (E_RNA)
where:
Base-Base interactions energy: -185.540
where: short stacking energy: -103.906
Base-Backbone interact. energy: 0.021
local terms energy: -121.659776
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -19.022
flat angles P-C4'-P energy: -19.833
tors. eta vs tors. theta energy: -26.725
Dist. restrs. and SS energy: 5.157 (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: 5
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -323.777771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.777771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.417260 (E_RNA)
where:
Base-Base interactions energy: -209.463
where: short stacking energy: -73.089
Base-Backbone interact. energy: 0.142
local terms energy: -119.096615
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -32.479
flat angles C4'-P-C4' energy: -34.768
flat angles P-C4'-P energy: -13.017
tors. eta vs tors. theta energy: -12.853
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: 1, replica: 7
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -580.667784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.667784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.221609 (E_RNA)
where:
Base-Base interactions energy: -401.411
where: short stacking energy: -173.748
Base-Backbone interact. energy: -0.096
local terms energy: -187.116735
where:
bonds (distance) C4'-P energy: -34.413
bonds (distance) P-C4' energy: -32.541
flat angles C4'-P-C4' energy: -36.654
flat angles P-C4'-P energy: -28.655
tors. eta vs tors. theta energy: -54.854
Dist. restrs. and SS energy: 6.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -568.278212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.278212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.598775 (E_RNA)
where:
Base-Base interactions energy: -395.774
where: short stacking energy: -167.851
Base-Backbone interact. energy: -0.204
local terms energy: -178.620272
where:
bonds (distance) C4'-P energy: -34.871
bonds (distance) P-C4' energy: -32.604
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -26.836
tors. eta vs tors. theta energy: -53.821
Dist. restrs. and SS energy: 6.321 (S_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: 251
Temperature: 1.000000
Total energy: -555.316645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.316645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.314695 (E_RNA)
where:
Base-Base interactions energy: -383.497
where: short stacking energy: -170.765
Base-Backbone interact. energy: -0.002
local terms energy: -176.815486
where:
bonds (distance) C4'-P energy: -30.495
bonds (distance) P-C4' energy: -27.190
flat angles C4'-P-C4' energy: -37.237
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -59.166
Dist. restrs. and SS energy: 4.998 (S_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: 251
Temperature: 1.050000
Total energy: -537.494342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.494342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.205940 (E_RNA)
where:
Base-Base interactions energy: -369.679
where: short stacking energy: -168.565
Base-Backbone interact. energy: -0.082
local terms energy: -173.445242
where:
bonds (distance) C4'-P energy: -34.782
bonds (distance) P-C4' energy: -28.097
flat angles C4'-P-C4' energy: -32.066
flat angles P-C4'-P energy: -25.493
tors. eta vs tors. theta energy: -53.008
Dist. restrs. and SS energy: 5.712 (S_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: 251
Temperature: 1.100000
Total energy: -449.388473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.388473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.514233 (E_RNA)
where:
Base-Base interactions energy: -308.435
where: short stacking energy: -139.817
Base-Backbone interact. energy: -0.600
local terms energy: -147.479309
where:
bonds (distance) C4'-P energy: -34.553
bonds (distance) P-C4' energy: -30.261
flat angles C4'-P-C4' energy: -27.136
flat angles P-C4'-P energy: -17.046
tors. eta vs tors. theta energy: -38.483
Dist. restrs. and SS energy: 7.126 (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: 9
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -437.629375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.629375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.719233 (E_RNA)
where:
Base-Base interactions energy: -298.562
where: short stacking energy: -129.135
Base-Backbone interact. energy: -0.356
local terms energy: -147.167385
where:
bonds (distance) C4'-P energy: -23.122
bonds (distance) P-C4' energy: -29.719
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -25.614
tors. eta vs tors. theta energy: -37.823
Dist. restrs. and SS energy: 7.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -404.441691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.441691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.752306 (E_RNA)
where:
Base-Base interactions energy: -263.647
where: short stacking energy: -112.523
Base-Backbone interact. energy: -0.054
local terms energy: -146.771057
where:
bonds (distance) C4'-P energy: -35.547
bonds (distance) P-C4' energy: -34.374
flat angles C4'-P-C4' energy: -33.740
flat angles P-C4'-P energy: -17.341
tors. eta vs tors. theta energy: -25.769
Dist. restrs. and SS energy: 5.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -368.757087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.757087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.735455 (E_RNA)
where:
Base-Base interactions energy: -249.967
where: short stacking energy: -100.644
Base-Backbone interact. energy: -0.414
local terms energy: -126.354823
where:
bonds (distance) C4'-P energy: -31.300
bonds (distance) P-C4' energy: -31.495
flat angles C4'-P-C4' energy: -24.322
flat angles P-C4'-P energy: -13.877
tors. eta vs tors. theta energy: -25.362
Dist. restrs. and SS energy: 7.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -296.544698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.544698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.351298 (E_RNA)
where:
Base-Base interactions energy: -181.774
where: short stacking energy: -104.560
Base-Backbone interact. energy: 2.983
local terms energy: -123.831768
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -27.681
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -20.455
Dist. restrs. and SS energy: 4.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -332.788260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.788260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.463984 (E_RNA)
where:
Base-Base interactions energy: -209.648
where: short stacking energy: -109.661
Base-Backbone interact. energy: -0.189
local terms energy: -129.627134
where:
bonds (distance) C4'-P energy: -21.107
bonds (distance) P-C4' energy: -28.786
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -18.533
tors. eta vs tors. theta energy: -27.431
Dist. restrs. and SS energy: 6.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -592.440171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.440171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.379672 (E_RNA)
where:
Base-Base interactions energy: -396.732
where: short stacking energy: -188.837
Base-Backbone interact. energy: -0.005
local terms energy: -201.642693
where:
bonds (distance) C4'-P energy: -35.926
bonds (distance) P-C4' energy: -34.383
flat angles C4'-P-C4' energy: -37.433
flat angles P-C4'-P energy: -32.790
tors. eta vs tors. theta energy: -61.111
Dist. restrs. and SS energy: 5.940 (S_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: 252
Temperature: 0.950000
Total energy: -571.322413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.322413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.089938 (E_RNA)
where:
Base-Base interactions energy: -396.429
where: short stacking energy: -171.288
Base-Backbone interact. energy: -0.149
local terms energy: -181.516500
where:
bonds (distance) C4'-P energy: -37.501
bonds (distance) P-C4' energy: -26.853
flat angles C4'-P-C4' energy: -41.837
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -55.008
Dist. restrs. and SS energy: 4.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -547.113756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.113756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.075661 (E_RNA)
where:
Base-Base interactions energy: -378.559
where: short stacking energy: -167.966
Base-Backbone interact. energy: 0.949
local terms energy: -175.464831
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -32.034
flat angles C4'-P-C4' energy: -34.992
flat angles P-C4'-P energy: -24.155
tors. eta vs tors. theta energy: -56.513
Dist. restrs. and SS energy: 5.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -547.750128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.750128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.478994 (E_RNA)
where:
Base-Base interactions energy: -372.824
where: short stacking energy: -170.951
Base-Backbone interact. energy: -0.020
local terms energy: -182.634395
where:
bonds (distance) C4'-P energy: -34.548
bonds (distance) P-C4' energy: -31.770
flat angles C4'-P-C4' energy: -29.498
flat angles P-C4'-P energy: -29.543
tors. eta vs tors. theta energy: -57.275
Dist. restrs. and SS energy: 7.729 (S_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: 252
Temperature: 1.100000
Total energy: -445.471495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.471495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.250024 (E_RNA)
where:
Base-Base interactions energy: -303.705
where: short stacking energy: -133.222
Base-Backbone interact. energy: -1.323
local terms energy: -147.221707
where:
bonds (distance) C4'-P energy: -29.769
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -35.938
flat angles P-C4'-P energy: -15.687
tors. eta vs tors. theta energy: -36.707
Dist. restrs. and SS energy: 6.779 (S_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: 252
Temperature: 1.150000
Total energy: -449.895633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.895633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.734335 (E_RNA)
where:
Base-Base interactions energy: -302.303
where: short stacking energy: -132.261
Base-Backbone interact. energy: -0.286
local terms energy: -152.145147
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -27.337
flat angles P-C4'-P energy: -26.012
tors. eta vs tors. theta energy: -42.459
Dist. restrs. and SS energy: 4.839 (S_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: 252
Temperature: 1.200000
Total energy: -426.221225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.221225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.761802 (E_RNA)
where:
Base-Base interactions energy: -283.529
where: short stacking energy: -119.336
Base-Backbone interact. energy: 0.461
local terms energy: -149.693701
where:
bonds (distance) C4'-P energy: -28.088
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -15.309
tors. eta vs tors. theta energy: -42.712
Dist. restrs. and SS energy: 6.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -386.905220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.905220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.033334 (E_RNA)
where:
Base-Base interactions energy: -242.119
where: short stacking energy: -104.438
Base-Backbone interact. energy: -0.722
local terms energy: -149.192351
where:
bonds (distance) C4'-P energy: -28.373
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -35.866
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -31.644
Dist. restrs. and SS energy: 5.128 (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: 5
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -296.497344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.497344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.776956 (E_RNA)
where:
Base-Base interactions energy: -176.992
where: short stacking energy: -77.033
Base-Backbone interact. energy: -0.454
local terms energy: -125.330542
where:
bonds (distance) C4'-P energy: -29.334
bonds (distance) P-C4' energy: -36.715
flat angles C4'-P-C4' energy: -22.790
flat angles P-C4'-P energy: -23.382
tors. eta vs tors. theta energy: -13.111
Dist. restrs. and SS energy: 6.280 (S_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: 252
Temperature: 1.350000
Total energy: -269.385430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.385430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.778431 (E_RNA)
where:
Base-Base interactions energy: -175.126
where: short stacking energy: -86.904
Base-Backbone interact. energy: -0.710
local terms energy: -99.942749
where:
bonds (distance) C4'-P energy: -28.073
bonds (distance) P-C4' energy: -17.852
flat angles C4'-P-C4' energy: -20.669
flat angles P-C4'-P energy: -19.789
tors. eta vs tors. theta energy: -13.560
Dist. restrs. and SS energy: 6.393 (S_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: 253
Temperature: 0.900000
Total energy: -577.839707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.839707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.249693 (E_RNA)
where:
Base-Base interactions energy: -399.350
where: short stacking energy: -181.902
Base-Backbone interact. energy: -0.022
local terms energy: -183.877569
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -36.398
flat angles C4'-P-C4' energy: -34.375
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -60.425
Dist. restrs. and SS energy: 5.410 (S_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: 253
Temperature: 0.950000
Total energy: -555.796372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.796372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.047078 (E_RNA)
where:
Base-Base interactions energy: -388.594
where: short stacking energy: -171.421
Base-Backbone interact. energy: -0.428
local terms energy: -172.025935
where:
bonds (distance) C4'-P energy: -31.888
bonds (distance) P-C4' energy: -32.297
flat angles C4'-P-C4' energy: -32.302
flat angles P-C4'-P energy: -18.508
tors. eta vs tors. theta energy: -57.031
Dist. restrs. and SS energy: 5.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -563.719335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.719335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.357353 (E_RNA)
where:
Base-Base interactions energy: -389.854
where: short stacking energy: -172.592
Base-Backbone interact. energy: -0.283
local terms energy: -180.220415
where:
bonds (distance) C4'-P energy: -29.906
bonds (distance) P-C4' energy: -36.771
flat angles C4'-P-C4' energy: -32.588
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -56.998
Dist. restrs. and SS energy: 6.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -522.937643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.937643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.530051 (E_RNA)
where:
Base-Base interactions energy: -373.707
where: short stacking energy: -162.337
Base-Backbone interact. energy: -0.312
local terms energy: -156.511662
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -28.101
flat angles C4'-P-C4' energy: -31.161
flat angles P-C4'-P energy: -16.724
tors. eta vs tors. theta energy: -53.227
Dist. restrs. and SS energy: 7.592 (S_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: 253
Temperature: 1.100000
Total energy: -439.735677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.735677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.203882 (E_RNA)
where:
Base-Base interactions energy: -292.547
where: short stacking energy: -127.468
Base-Backbone interact. energy: -0.248
local terms energy: -151.408958
where:
bonds (distance) C4'-P energy: -27.966
bonds (distance) P-C4' energy: -34.690
flat angles C4'-P-C4' energy: -32.292
flat angles P-C4'-P energy: -16.979
tors. eta vs tors. theta energy: -39.482
Dist. restrs. and SS energy: 4.468 (S_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: 253
Temperature: 1.150000
Total energy: -426.190569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.190569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.633959 (E_RNA)
where:
Base-Base interactions energy: -294.182
where: short stacking energy: -131.125
Base-Backbone interact. energy: 1.072
local terms energy: -138.523774
where:
bonds (distance) C4'-P energy: -17.405
bonds (distance) P-C4' energy: -28.929
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -19.226
tors. eta vs tors. theta energy: -39.976
Dist. restrs. and SS energy: 5.443 (S_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: 253
Temperature: 1.200000
Total energy: -446.707697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.707697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.717267 (E_RNA)
where:
Base-Base interactions energy: -303.094
where: short stacking energy: -137.432
Base-Backbone interact. energy: 1.012
local terms energy: -149.635676
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -27.642
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -25.683
tors. eta vs tors. theta energy: -40.061
Dist. restrs. and SS energy: 5.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -340.404543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.404543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.715270 (E_RNA)
where:
Base-Base interactions energy: -227.966
where: short stacking energy: -102.357
Base-Backbone interact. energy: -0.412
local terms energy: -121.073657
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -33.525
flat angles C4'-P-C4' energy: -32.985
flat angles P-C4'-P energy: -3.509
tors. eta vs tors. theta energy: -23.694
Dist. restrs. and SS energy: 8.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -392.140094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.140094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.364529 (E_RNA)
where:
Base-Base interactions energy: -256.024
where: short stacking energy: -127.141
Base-Backbone interact. energy: -1.347
local terms energy: -145.993583
where:
bonds (distance) C4'-P energy: -32.645
bonds (distance) P-C4' energy: -26.893
flat angles C4'-P-C4' energy: -35.443
flat angles P-C4'-P energy: -18.607
tors. eta vs tors. theta energy: -32.406
Dist. restrs. and SS energy: 11.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -283.501963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.501963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.793911 (E_RNA)
where:
Base-Base interactions energy: -174.484
where: short stacking energy: -84.986
Base-Backbone interact. energy: -0.568
local terms energy: -114.741371
where:
bonds (distance) C4'-P energy: -33.525
bonds (distance) P-C4' energy: -24.068
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -14.171
tors. eta vs tors. theta energy: -14.579
Dist. restrs. and SS energy: 6.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -584.037361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.037361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.004679 (E_RNA)
where:
Base-Base interactions energy: -404.117
where: short stacking energy: -183.373
Base-Backbone interact. energy: -0.427
local terms energy: -185.518074
where:
bonds (distance) C4'-P energy: -30.266
bonds (distance) P-C4' energy: -35.184
flat angles C4'-P-C4' energy: -39.641
flat angles P-C4'-P energy: -24.514
tors. eta vs tors. theta energy: -55.912
Dist. restrs. and SS energy: 5.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -564.661301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.661301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.610318 (E_RNA)
where:
Base-Base interactions energy: -392.165
where: short stacking energy: -168.143
Base-Backbone interact. energy: -0.005
local terms energy: -178.440624
where:
bonds (distance) C4'-P energy: -29.883
bonds (distance) P-C4' energy: -28.219
flat angles C4'-P-C4' energy: -35.993
flat angles P-C4'-P energy: -28.459
tors. eta vs tors. theta energy: -55.888
Dist. restrs. and SS energy: 5.949 (S_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: 254
Temperature: 1.000000
Total energy: -543.464997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.464997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.607075 (E_RNA)
where:
Base-Base interactions energy: -377.625
where: short stacking energy: -164.932
Base-Backbone interact. energy: -1.248
local terms energy: -171.736675
where:
bonds (distance) C4'-P energy: -26.139
bonds (distance) P-C4' energy: -35.946
flat angles C4'-P-C4' energy: -36.871
flat angles P-C4'-P energy: -20.047
tors. eta vs tors. theta energy: -52.734
Dist. restrs. and SS energy: 6.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -539.943220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.943220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.561640 (E_RNA)
where:
Base-Base interactions energy: -364.612
where: short stacking energy: -170.007
Base-Backbone interact. energy: -0.050
local terms energy: -180.899850
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -38.672
flat angles C4'-P-C4' energy: -35.923
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -55.609
Dist. restrs. and SS energy: 5.618 (S_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: 254
Temperature: 1.100000
Total energy: -444.934449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.934449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.478020 (E_RNA)
where:
Base-Base interactions energy: -302.631
where: short stacking energy: -138.693
Base-Backbone interact. energy: -0.074
local terms energy: -147.773420
where:
bonds (distance) C4'-P energy: -29.336
bonds (distance) P-C4' energy: -35.375
flat angles C4'-P-C4' energy: -31.829
flat angles P-C4'-P energy: -14.079
tors. eta vs tors. theta energy: -37.156
Dist. restrs. and SS energy: 5.544 (S_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: 254
Temperature: 1.150000
Total energy: -445.208640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.208640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.765969 (E_RNA)
where:
Base-Base interactions energy: -296.187
where: short stacking energy: -126.174
Base-Backbone interact. energy: -0.313
local terms energy: -157.265982
where:
bonds (distance) C4'-P energy: -28.778
bonds (distance) P-C4' energy: -33.678
flat angles C4'-P-C4' energy: -36.234
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -38.523
Dist. restrs. and SS energy: 8.557 (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: 9
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -416.843108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.843108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.624420 (E_RNA)
where:
Base-Base interactions energy: -268.458
where: short stacking energy: -134.303
Base-Backbone interact. energy: -0.596
local terms energy: -153.569762
where:
bonds (distance) C4'-P energy: -28.998
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -38.651
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -40.805
Dist. restrs. and SS energy: 5.781 (S_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: 254
Temperature: 1.250000
Total energy: -338.442747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.442747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.291390 (E_RNA)
where:
Base-Base interactions energy: -215.352
where: short stacking energy: -106.478
Base-Backbone interact. energy: 0.921
local terms energy: -132.273134
where:
bonds (distance) C4'-P energy: -31.180
bonds (distance) P-C4' energy: -24.499
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -28.777
tors. eta vs tors. theta energy: -18.190
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.412 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -339.607892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.607892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.239838 (E_RNA)
where:
Base-Base interactions energy: -224.096
where: short stacking energy: -103.250
Base-Backbone interact. energy: -0.305
local terms energy: -123.222386
where:
bonds (distance) C4'-P energy: -22.054
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -30.835
flat angles P-C4'-P energy: -17.669
tors. eta vs tors. theta energy: -22.667
Dist. restrs. and SS energy: 7.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -265.123952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.123952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.664389 (E_RNA)
where:
Base-Base interactions energy: -173.636
where: short stacking energy: -82.763
Base-Backbone interact. energy: -1.125
local terms energy: -95.903819
where:
bonds (distance) C4'-P energy: -27.118
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -16.668
flat angles P-C4'-P energy: -0.730
tors. eta vs tors. theta energy: -19.645
Dist. restrs. and SS energy: 5.540 (S_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: 255
Temperature: 0.900000
Total energy: -591.668354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.668354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.251431 (E_RNA)
where:
Base-Base interactions energy: -396.845
where: short stacking energy: -175.798
Base-Backbone interact. energy: -0.381
local terms energy: -200.413738
where:
bonds (distance) C4'-P energy: -35.113
bonds (distance) P-C4' energy: -40.466
flat angles C4'-P-C4' energy: -38.265
flat angles P-C4'-P energy: -26.331
tors. eta vs tors. theta energy: -60.237
Dist. restrs. and SS energy: 5.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -567.509408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.509408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.392932 (E_RNA)
where:
Base-Base interactions energy: -396.668
where: short stacking energy: -175.194
Base-Backbone interact. energy: -0.251
local terms energy: -175.473864
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -33.926
flat angles C4'-P-C4' energy: -36.617
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -53.387
Dist. restrs. and SS energy: 4.884 (S_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: 255
Temperature: 1.000000
Total energy: -551.567371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.567371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.807199 (E_RNA)
where:
Base-Base interactions energy: -391.805
where: short stacking energy: -164.244
Base-Backbone interact. energy: -0.539
local terms energy: -165.463590
where:
bonds (distance) C4'-P energy: -27.346
bonds (distance) P-C4' energy: -28.738
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -25.311
tors. eta vs tors. theta energy: -52.023
Dist. restrs. and SS energy: 6.240 (S_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: 255
Temperature: 1.050000
Total energy: -542.273436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.273436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.039433 (E_RNA)
where:
Base-Base interactions energy: -383.150
where: short stacking energy: -166.435
Base-Backbone interact. energy: 0.217
local terms energy: -165.106039
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -26.954
flat angles C4'-P-C4' energy: -33.839
flat angles P-C4'-P energy: -27.017
tors. eta vs tors. theta energy: -49.823
Dist. restrs. and SS energy: 5.766 (S_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: 255
Temperature: 1.100000
Total energy: -455.041050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.041050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.573606 (E_RNA)
where:
Base-Base interactions energy: -315.780
where: short stacking energy: -130.306
Base-Backbone interact. energy: -0.283
local terms energy: -149.266576
where:
bonds (distance) C4'-P energy: -30.021
bonds (distance) P-C4' energy: -31.587
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -18.363
tors. eta vs tors. theta energy: -38.304
Dist. restrs. and SS energy: 6.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.755 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -449.223430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.223430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.966669 (E_RNA)
where:
Base-Base interactions energy: -308.932
where: short stacking energy: -142.100
Base-Backbone interact. energy: -0.104
local terms energy: -146.931184
where:
bonds (distance) C4'-P energy: -21.106
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -37.024
flat angles P-C4'-P energy: -17.474
tors. eta vs tors. theta energy: -42.949
Dist. restrs. and SS energy: 6.743 (S_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: 255
Temperature: 1.200000
Total energy: -436.353323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.353323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.266457 (E_RNA)
where:
Base-Base interactions energy: -313.180
where: short stacking energy: -127.884
Base-Backbone interact. energy: -0.537
local terms energy: -128.548851
where:
bonds (distance) C4'-P energy: -20.362
bonds (distance) P-C4' energy: -27.314
flat angles C4'-P-C4' energy: -32.419
flat angles P-C4'-P energy: -17.462
tors. eta vs tors. theta energy: -30.990
Dist. restrs. and SS energy: 5.913 (S_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: 255
Temperature: 1.250000
Total energy: -343.494238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.494238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.806266 (E_RNA)
where:
Base-Base interactions energy: -218.383
where: short stacking energy: -108.445
Base-Backbone interact. energy: -1.086
local terms energy: -130.337823
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -20.195
tors. eta vs tors. theta energy: -22.214
Dist. restrs. and SS energy: 6.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -357.947635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.947635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.870808 (E_RNA)
where:
Base-Base interactions energy: -236.676
where: short stacking energy: -109.777
Base-Backbone interact. energy: -0.219
local terms energy: -126.975789
where:
bonds (distance) C4'-P energy: -30.715
bonds (distance) P-C4' energy: -32.062
flat angles C4'-P-C4' energy: -26.555
flat angles P-C4'-P energy: -10.019
tors. eta vs tors. theta energy: -27.625
Dist. restrs. and SS energy: 5.923 (S_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: 255
Temperature: 1.350000
Total energy: -276.678390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.678390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.224396 (E_RNA)
where:
Base-Base interactions energy: -178.035
where: short stacking energy: -72.271
Base-Backbone interact. energy: 3.212
local terms energy: -107.401443
where:
bonds (distance) C4'-P energy: -23.972
bonds (distance) P-C4' energy: -29.574
flat angles C4'-P-C4' energy: -25.759
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -8.463
Dist. restrs. and SS energy: 5.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -564.023578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.023578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.467725 (E_RNA)
where:
Base-Base interactions energy: -389.457
where: short stacking energy: -174.867
Base-Backbone interact. energy: -0.004
local terms energy: -180.006466
where:
bonds (distance) C4'-P energy: -30.190
bonds (distance) P-C4' energy: -36.648
flat angles C4'-P-C4' energy: -32.263
flat angles P-C4'-P energy: -25.575
tors. eta vs tors. theta energy: -55.331
Dist. restrs. and SS energy: 5.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -582.791058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.791058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.058980 (E_RNA)
where:
Base-Base interactions energy: -398.744
where: short stacking energy: -187.213
Base-Backbone interact. energy: -0.004
local terms energy: -189.311160
where:
bonds (distance) C4'-P energy: -36.645
bonds (distance) P-C4' energy: -35.140
flat angles C4'-P-C4' energy: -35.481
flat angles P-C4'-P energy: -25.394
tors. eta vs tors. theta energy: -56.650
Dist. restrs. and SS energy: 5.268 (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: 6
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -562.934024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.934024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.325381 (E_RNA)
where:
Base-Base interactions energy: -389.885
where: short stacking energy: -175.122
Base-Backbone interact. energy: -0.065
local terms energy: -179.375382
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -35.545
flat angles P-C4'-P energy: -28.445
tors. eta vs tors. theta energy: -55.494
Dist. restrs. and SS energy: 6.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -537.423782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.423782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.185936 (E_RNA)
where:
Base-Base interactions energy: -370.476
where: short stacking energy: -156.375
Base-Backbone interact. energy: 0.407
local terms energy: -175.116586
where:
bonds (distance) C4'-P energy: -32.755
bonds (distance) P-C4' energy: -33.451
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -25.385
tors. eta vs tors. theta energy: -50.650
Dist. restrs. and SS energy: 7.762 (S_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: 256
Temperature: 1.100000
Total energy: -459.620835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.620835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.340320 (E_RNA)
where:
Base-Base interactions energy: -308.994
where: short stacking energy: -136.917
Base-Backbone interact. energy: 0.993
local terms energy: -157.338727
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -37.496
flat angles C4'-P-C4' energy: -39.434
flat angles P-C4'-P energy: -14.604
tors. eta vs tors. theta energy: -38.623
Dist. restrs. and SS energy: 5.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -467.489191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.489191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.333611 (E_RNA)
where:
Base-Base interactions energy: -310.902
where: short stacking energy: -143.319
Base-Backbone interact. energy: 0.226
local terms energy: -163.657408
where:
bonds (distance) C4'-P energy: -30.683
bonds (distance) P-C4' energy: -35.375
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -24.506
tors. eta vs tors. theta energy: -41.971
Dist. restrs. and SS energy: 6.844 (S_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: 256
Temperature: 1.200000
Total energy: -432.037370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.037370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.470392 (E_RNA)
where:
Base-Base interactions energy: -297.007
where: short stacking energy: -131.916
Base-Backbone interact. energy: -0.650
local terms energy: -140.001492
where:
bonds (distance) C4'-P energy: -17.562
bonds (distance) P-C4' energy: -34.065
flat angles C4'-P-C4' energy: -31.310
flat angles P-C4'-P energy: -18.516
tors. eta vs tors. theta energy: -38.549
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -322.460853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.460853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.428079 (E_RNA)
where:
Base-Base interactions energy: -192.134
where: short stacking energy: -96.256
Base-Backbone interact. energy: -1.348
local terms energy: -135.220209
where:
bonds (distance) C4'-P energy: -17.252
bonds (distance) P-C4' energy: -35.806
flat angles C4'-P-C4' energy: -30.969
flat angles P-C4'-P energy: -24.689
tors. eta vs tors. theta energy: -26.504
Dist. restrs. and SS energy: 5.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -341.951070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.951070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.300949 (E_RNA)
where:
Base-Base interactions energy: -228.391
where: short stacking energy: -102.067
Base-Backbone interact. energy: -1.795
local terms energy: -118.114067
where:
bonds (distance) C4'-P energy: -21.576
bonds (distance) P-C4' energy: -31.031
flat angles C4'-P-C4' energy: -23.447
flat angles P-C4'-P energy: -16.818
tors. eta vs tors. theta energy: -25.242
Dist. restrs. and SS energy: 6.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -282.343715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.343715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.629255 (E_RNA)
where:
Base-Base interactions energy: -171.015
where: short stacking energy: -98.747
Base-Backbone interact. energy: -0.583
local terms energy: -118.030617
where:
bonds (distance) C4'-P energy: -31.949
bonds (distance) P-C4' energy: -31.520
flat angles C4'-P-C4' energy: -29.281
flat angles P-C4'-P energy: -3.392
tors. eta vs tors. theta energy: -21.888
Dist. restrs. and SS energy: 7.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -569.797252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.797252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.251990 (E_RNA)
where:
Base-Base interactions energy: -395.874
where: short stacking energy: -172.882
Base-Backbone interact. energy: -0.322
local terms energy: -180.055534
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -39.764
flat angles C4'-P-C4' energy: -40.428
flat angles P-C4'-P energy: -20.096
tors. eta vs tors. theta energy: -53.860
Dist. restrs. and SS energy: 6.455 (S_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: 257
Temperature: 0.950000
Total energy: -575.658884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.658884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.791061 (E_RNA)
where:
Base-Base interactions energy: -397.741
where: short stacking energy: -176.336
Base-Backbone interact. energy: -1.068
local terms energy: -181.981805
where:
bonds (distance) C4'-P energy: -26.258
bonds (distance) P-C4' energy: -35.984
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -29.380
tors. eta vs tors. theta energy: -55.639
Dist. restrs. and SS energy: 5.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -567.593944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.593944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.730346 (E_RNA)
where:
Base-Base interactions energy: -389.496
where: short stacking energy: -178.389
Base-Backbone interact. energy: -0.172
local terms energy: -184.062972
where:
bonds (distance) C4'-P energy: -26.895
bonds (distance) P-C4' energy: -36.841
flat angles C4'-P-C4' energy: -35.447
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -60.611
Dist. restrs. and SS energy: 6.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -544.541283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.541283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.402510 (E_RNA)
where:
Base-Base interactions energy: -369.840
where: short stacking energy: -165.479
Base-Backbone interact. energy: -0.005
local terms energy: -180.185691
where:
bonds (distance) C4'-P energy: -29.043
bonds (distance) P-C4' energy: -34.496
flat angles C4'-P-C4' energy: -39.043
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -57.872
Dist. restrs. and SS energy: 4.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -451.460784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.460784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.341924 (E_RNA)
where:
Base-Base interactions energy: -305.799
where: short stacking energy: -130.788
Base-Backbone interact. energy: 0.533
local terms energy: -152.076267
where:
bonds (distance) C4'-P energy: -29.901
bonds (distance) P-C4' energy: -32.195
flat angles C4'-P-C4' energy: -31.466
flat angles P-C4'-P energy: -25.997
tors. eta vs tors. theta energy: -32.518
Dist. restrs. and SS energy: 5.881 (S_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: 257
Temperature: 1.150000
Total energy: -453.654355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.654355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.438147 (E_RNA)
where:
Base-Base interactions energy: -309.510
where: short stacking energy: -144.886
Base-Backbone interact. energy: -0.537
local terms energy: -148.391025
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -23.555
flat angles C4'-P-C4' energy: -36.878
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -40.196
Dist. restrs. and SS energy: 4.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -480.077614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.077614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.264822 (E_RNA)
where:
Base-Base interactions energy: -336.165
where: short stacking energy: -147.451
Base-Backbone interact. energy: -0.303
local terms energy: -150.797182
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -43.144
Dist. restrs. and SS energy: 7.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -379.048998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.048998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.146616 (E_RNA)
where:
Base-Base interactions energy: -262.494
where: short stacking energy: -107.566
Base-Backbone interact. energy: -0.931
local terms energy: -121.721266
where:
bonds (distance) C4'-P energy: -24.448
bonds (distance) P-C4' energy: -25.601
flat angles C4'-P-C4' energy: -21.797
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: -30.873
Dist. restrs. and SS energy: 6.098 (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: 5
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -327.064925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.064925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.024164 (E_RNA)
where:
Base-Base interactions energy: -214.576
where: short stacking energy: -104.047
Base-Backbone interact. energy: -0.546
local terms energy: -118.901666
where:
bonds (distance) C4'-P energy: -25.416
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -22.888
flat angles P-C4'-P energy: -15.516
tors. eta vs tors. theta energy: -29.929
Dist. restrs. and SS energy: 6.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -270.859530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.859530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.085961 (E_RNA)
where:
Base-Base interactions energy: -156.229
where: short stacking energy: -74.283
Base-Backbone interact. energy: -0.992
local terms energy: -119.864819
where:
bonds (distance) C4'-P energy: -29.177
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -27.792
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -10.759
Dist. restrs. and SS energy: 6.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -601.034160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.034160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.066669 (E_RNA)
where:
Base-Base interactions energy: -413.853
where: short stacking energy: -170.398
Base-Backbone interact. energy: -0.669
local terms energy: -192.786113
where:
bonds (distance) C4'-P energy: -34.219
bonds (distance) P-C4' energy: -33.703
flat angles C4'-P-C4' energy: -34.867
flat angles P-C4'-P energy: -29.319
tors. eta vs tors. theta energy: -60.677
Dist. restrs. and SS energy: 6.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -551.649212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.649212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.739060 (E_RNA)
where:
Base-Base interactions energy: -377.185
where: short stacking energy: -164.672
Base-Backbone interact. energy: 0.287
local terms energy: -180.840927
where:
bonds (distance) C4'-P energy: -29.845
bonds (distance) P-C4' energy: -32.067
flat angles C4'-P-C4' energy: -40.390
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -54.965
Dist. restrs. and SS energy: 6.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -574.497430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.497430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.722152 (E_RNA)
where:
Base-Base interactions energy: -391.456
where: short stacking energy: -172.136
Base-Backbone interact. energy: -0.638
local terms energy: -187.627540
where:
bonds (distance) C4'-P energy: -33.026
bonds (distance) P-C4' energy: -32.712
flat angles C4'-P-C4' energy: -36.169
flat angles P-C4'-P energy: -29.878
tors. eta vs tors. theta energy: -55.842
Dist. restrs. and SS energy: 5.225 (S_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: 258
Temperature: 1.050000
Total energy: -542.931339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.931339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.803578 (E_RNA)
where:
Base-Base interactions energy: -379.457
where: short stacking energy: -167.045
Base-Backbone interact. energy: -0.338
local terms energy: -169.009346
where:
bonds (distance) C4'-P energy: -27.118
bonds (distance) P-C4' energy: -26.683
flat angles C4'-P-C4' energy: -33.529
flat angles P-C4'-P energy: -29.790
tors. eta vs tors. theta energy: -51.889
Dist. restrs. and SS energy: 5.872 (S_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: 258
Temperature: 1.100000
Total energy: -462.584514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.584514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.295385 (E_RNA)
where:
Base-Base interactions energy: -306.942
where: short stacking energy: -139.176
Base-Backbone interact. energy: -0.529
local terms energy: -161.825128
where:
bonds (distance) C4'-P energy: -35.091
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -36.317
flat angles P-C4'-P energy: -18.986
tors. eta vs tors. theta energy: -42.079
Dist. restrs. and SS energy: 6.711 (S_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: 258
Temperature: 1.150000
Total energy: -443.101986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.101986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.473958 (E_RNA)
where:
Base-Base interactions energy: -290.304
where: short stacking energy: -130.176
Base-Backbone interact. energy: -0.431
local terms energy: -159.738826
where:
bonds (distance) C4'-P energy: -24.060
bonds (distance) P-C4' energy: -37.171
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -27.535
tors. eta vs tors. theta energy: -40.661
Dist. restrs. and SS energy: 7.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -459.865305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.865305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.822048 (E_RNA)
where:
Base-Base interactions energy: -315.458
where: short stacking energy: -141.395
Base-Backbone interact. energy: -0.120
local terms energy: -152.244375
where:
bonds (distance) C4'-P energy: -23.112
bonds (distance) P-C4' energy: -30.157
flat angles C4'-P-C4' energy: -34.014
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -43.122
Dist. restrs. and SS energy: 7.957 (S_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: 258
Temperature: 1.250000
Total energy: -335.427235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.427235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.672730 (E_RNA)
where:
Base-Base interactions energy: -208.300
where: short stacking energy: -86.994
Base-Backbone interact. energy: -0.516
local terms energy: -134.305160
where:
bonds (distance) C4'-P energy: -27.295
bonds (distance) P-C4' energy: -31.160
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -17.222
tors. eta vs tors. theta energy: -26.195
Dist. restrs. and SS energy: 7.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -278.571725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.571725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.095901 (E_RNA)
where:
Base-Base interactions energy: -156.794
where: short stacking energy: -79.615
Base-Backbone interact. energy: -0.343
local terms energy: -127.958925
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -31.368
flat angles C4'-P-C4' energy: -28.870
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -17.163
Dist. restrs. and SS energy: 6.524 (S_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: 258
Temperature: 1.350000
Total energy: -285.488805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.488805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.556368 (E_RNA)
where:
Base-Base interactions energy: -172.364
where: short stacking energy: -79.170
Base-Backbone interact. energy: -0.471
local terms energy: -119.071767
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -36.225
flat angles C4'-P-C4' energy: -23.733
flat angles P-C4'-P energy: -21.730
tors. eta vs tors. theta energy: -10.942
Dist. restrs. and SS energy: 6.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -591.254972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.254972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.492945 (E_RNA)
where:
Base-Base interactions energy: -413.124
where: short stacking energy: -178.949
Base-Backbone interact. energy: -0.360
local terms energy: -183.008821
where:
bonds (distance) C4'-P energy: -37.856
bonds (distance) P-C4' energy: -31.940
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -24.312
tors. eta vs tors. theta energy: -55.155
Dist. restrs. and SS energy: 5.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -573.875308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.875308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.387847 (E_RNA)
where:
Base-Base interactions energy: -391.797
where: short stacking energy: -178.734
Base-Backbone interact. energy: -0.228
local terms energy: -187.615871
where:
bonds (distance) C4'-P energy: -34.483
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -42.138
flat angles P-C4'-P energy: -26.328
tors. eta vs tors. theta energy: -56.995
Dist. restrs. and SS energy: 5.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -544.005400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.005400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.913633 (E_RNA)
where:
Base-Base interactions energy: -368.742
where: short stacking energy: -159.257
Base-Backbone interact. energy: -0.159
local terms energy: -181.012434
where:
bonds (distance) C4'-P energy: -37.440
bonds (distance) P-C4' energy: -34.474
flat angles C4'-P-C4' energy: -36.014
flat angles P-C4'-P energy: -24.537
tors. eta vs tors. theta energy: -48.548
Dist. restrs. and SS energy: 5.908 (S_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: 259
Temperature: 1.050000
Total energy: -543.806204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.806204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.854300 (E_RNA)
where:
Base-Base interactions energy: -372.902
where: short stacking energy: -167.189
Base-Backbone interact. energy: -0.630
local terms energy: -177.866673
where:
bonds (distance) C4'-P energy: -33.654
bonds (distance) P-C4' energy: -32.189
flat angles C4'-P-C4' energy: -33.735
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -53.704
Dist. restrs. and SS energy: 7.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -444.578231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.578231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.827755 (E_RNA)
where:
Base-Base interactions energy: -300.207
where: short stacking energy: -139.389
Base-Backbone interact. energy: 0.262
local terms energy: -150.882567
where:
bonds (distance) C4'-P energy: -29.756
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -30.940
flat angles P-C4'-P energy: -17.756
tors. eta vs tors. theta energy: -42.513
Dist. restrs. and SS energy: 6.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -474.425561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.425561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.442351 (E_RNA)
where:
Base-Base interactions energy: -316.545
where: short stacking energy: -150.047
Base-Backbone interact. energy: -0.111
local terms energy: -163.786844
where:
bonds (distance) C4'-P energy: -33.161
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 6.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -427.080502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.080502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.610268 (E_RNA)
where:
Base-Base interactions energy: -278.601
where: short stacking energy: -121.069
Base-Backbone interact. energy: -0.256
local terms energy: -153.754185
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -34.982
flat angles C4'-P-C4' energy: -35.698
flat angles P-C4'-P energy: -19.644
tors. eta vs tors. theta energy: -42.771
Dist. restrs. and SS energy: 5.530 (S_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: 259
Temperature: 1.250000
Total energy: -273.317010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.317010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.266759 (E_RNA)
where:
Base-Base interactions energy: -164.497
where: short stacking energy: -75.526
Base-Backbone interact. energy: 1.327
local terms energy: -113.097532
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -32.548
flat angles C4'-P-C4' energy: -25.142
flat angles P-C4'-P energy: -16.619
tors. eta vs tors. theta energy: -10.256
Dist. restrs. and SS energy: 2.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -321.053800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.053800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.855683 (E_RNA)
where:
Base-Base interactions energy: -199.858
where: short stacking energy: -90.268
Base-Backbone interact. energy: -0.617
local terms energy: -125.380725
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -30.497
flat angles C4'-P-C4' energy: -24.961
flat angles P-C4'-P energy: -22.558
tors. eta vs tors. theta energy: -20.082
Dist. restrs. and SS energy: 4.802 (S_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: 259
Temperature: 1.350000
Total energy: -282.061227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.061227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.256421 (E_RNA)
where:
Base-Base interactions energy: -187.750
where: short stacking energy: -83.424
Base-Backbone interact. energy: 2.011
local terms energy: -106.517052
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -29.426
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -14.998
Dist. restrs. and SS energy: 10.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -593.626523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.626523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.599922 (E_RNA)
where:
Base-Base interactions energy: -408.479
where: short stacking energy: -193.498
Base-Backbone interact. energy: -0.001
local terms energy: -190.119327
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -35.912
flat angles C4'-P-C4' energy: -36.232
flat angles P-C4'-P energy: -29.476
tors. eta vs tors. theta energy: -61.402
Dist. restrs. and SS energy: 4.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -570.393213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.393213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.886884 (E_RNA)
where:
Base-Base interactions energy: -382.060
where: short stacking energy: -173.642
Base-Backbone interact. energy: -0.017
local terms energy: -194.158990
where:
bonds (distance) C4'-P energy: -35.666
bonds (distance) P-C4' energy: -35.775
flat angles C4'-P-C4' energy: -36.725
flat angles P-C4'-P energy: -28.865
tors. eta vs tors. theta energy: -57.128
Dist. restrs. and SS energy: 5.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -558.475253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.475253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.908231 (E_RNA)
where:
Base-Base interactions energy: -389.214
where: short stacking energy: -155.888
Base-Backbone interact. energy: -0.411
local terms energy: -175.283414
where:
bonds (distance) C4'-P energy: -31.411
bonds (distance) P-C4' energy: -31.289
flat angles C4'-P-C4' energy: -34.664
flat angles P-C4'-P energy: -28.343
tors. eta vs tors. theta energy: -49.576
Dist. restrs. and SS energy: 6.433 (S_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: 260
Temperature: 1.050000
Total energy: -550.932613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.932613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.840947 (E_RNA)
where:
Base-Base interactions energy: -389.896
where: short stacking energy: -160.453
Base-Backbone interact. energy: -0.127
local terms energy: -168.209910
where:
bonds (distance) C4'-P energy: -30.014
bonds (distance) P-C4' energy: -23.830
flat angles C4'-P-C4' energy: -40.723
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -49.115
Dist. restrs. and SS energy: 5.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -498.460298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.460298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.662551 (E_RNA)
where:
Base-Base interactions energy: -337.848
where: short stacking energy: -151.232
Base-Backbone interact. energy: -0.140
local terms energy: -165.674337
where:
bonds (distance) C4'-P energy: -31.657
bonds (distance) P-C4' energy: -34.912
flat angles C4'-P-C4' energy: -34.206
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -44.430
Dist. restrs. and SS energy: 5.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -444.736094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.736094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.239739 (E_RNA)
where:
Base-Base interactions energy: -302.325
where: short stacking energy: -130.464
Base-Backbone interact. energy: -0.154
local terms energy: -148.760910
where:
bonds (distance) C4'-P energy: -30.367
bonds (distance) P-C4' energy: -36.664
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -15.217
tors. eta vs tors. theta energy: -36.836
Dist. restrs. and SS energy: 6.504 (S_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: 260
Temperature: 1.200000
Total energy: -433.830643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.830643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.887403 (E_RNA)
where:
Base-Base interactions energy: -298.518
where: short stacking energy: -133.159
Base-Backbone interact. energy: -0.514
local terms energy: -141.854566
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -25.710
flat angles C4'-P-C4' energy: -26.434
flat angles P-C4'-P energy: -20.067
tors. eta vs tors. theta energy: -39.656
Dist. restrs. and SS energy: 7.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -239.482180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.482180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.989118 (E_RNA)
where:
Base-Base interactions energy: -115.317
where: short stacking energy: -69.952
Base-Backbone interact. energy: 0.219
local terms energy: -133.891141
where:
bonds (distance) C4'-P energy: -28.828
bonds (distance) P-C4' energy: -39.022
flat angles C4'-P-C4' energy: -34.361
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -10.781
Dist. restrs. and SS energy: 9.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -332.159902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.159902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.219400 (E_RNA)
where:
Base-Base interactions energy: -200.126
where: short stacking energy: -89.726
Base-Backbone interact. energy: -1.200
local terms energy: -136.894124
where:
bonds (distance) C4'-P energy: -32.546
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -21.465
Dist. restrs. and SS energy: 6.059 (S_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: 260
Temperature: 1.350000
Total energy: -294.715537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.715537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.420734 (E_RNA)
where:
Base-Base interactions energy: -165.351
where: short stacking energy: -82.759
Base-Backbone interact. energy: 0.258
local terms energy: -135.327354
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -33.101
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -19.004
tors. eta vs tors. theta energy: -25.659
Dist. restrs. and SS energy: 5.705 (S_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: 261
Temperature: 0.900000
Total energy: -587.776896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.776896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.079916 (E_RNA)
where:
Base-Base interactions energy: -399.290
where: short stacking energy: -180.688
Base-Backbone interact. energy: -0.002
local terms energy: -193.787682
where:
bonds (distance) C4'-P energy: -34.185
bonds (distance) P-C4' energy: -33.810
flat angles C4'-P-C4' energy: -41.618
flat angles P-C4'-P energy: -25.351
tors. eta vs tors. theta energy: -58.824
Dist. restrs. and SS energy: 5.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -560.000596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.000596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.134225 (E_RNA)
where:
Base-Base interactions energy: -381.263
where: short stacking energy: -178.332
Base-Backbone interact. energy: -0.465
local terms energy: -184.406790
where:
bonds (distance) C4'-P energy: -29.162
bonds (distance) P-C4' energy: -34.954
flat angles C4'-P-C4' energy: -39.508
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -54.254
Dist. restrs. and SS energy: 6.134 (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: 3
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -562.364242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.364242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.232310 (E_RNA)
where:
Base-Base interactions energy: -385.587
where: short stacking energy: -177.923
Base-Backbone interact. energy: -0.160
local terms energy: -182.485646
where:
bonds (distance) C4'-P energy: -31.052
bonds (distance) P-C4' energy: -38.819
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -56.437
Dist. restrs. and SS energy: 5.868 (S_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: 261
Temperature: 1.050000
Total energy: -528.797354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.797354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.340170 (E_RNA)
where:
Base-Base interactions energy: -363.400
where: short stacking energy: -148.257
Base-Backbone interact. energy: -0.182
local terms energy: -170.821028
where:
bonds (distance) C4'-P energy: -30.046
bonds (distance) P-C4' energy: -34.063
flat angles C4'-P-C4' energy: -37.345
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -46.238
Dist. restrs. and SS energy: 5.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -496.677562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.677562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.986716 (E_RNA)
where:
Base-Base interactions energy: -351.932
where: short stacking energy: -156.118
Base-Backbone interact. energy: -0.180
local terms energy: -151.874630
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -36.866
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -44.036
Dist. restrs. and SS energy: 7.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -457.315097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.315097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.354017 (E_RNA)
where:
Base-Base interactions energy: -299.712
where: short stacking energy: -137.363
Base-Backbone interact. energy: -0.230
local terms energy: -163.411891
where:
bonds (distance) C4'-P energy: -30.344
bonds (distance) P-C4' energy: -38.702
flat angles C4'-P-C4' energy: -26.519
flat angles P-C4'-P energy: -28.351
tors. eta vs tors. theta energy: -39.495
Dist. restrs. and SS energy: 6.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -428.470794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.470794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.409541 (E_RNA)
where:
Base-Base interactions energy: -270.355
where: short stacking energy: -117.929
Base-Backbone interact. energy: -0.059
local terms energy: -163.995602
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -33.585
flat angles C4'-P-C4' energy: -37.420
flat angles P-C4'-P energy: -26.996
tors. eta vs tors. theta energy: -34.895
Dist. restrs. and SS energy: 5.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -333.750185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.750185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.800946 (E_RNA)
where:
Base-Base interactions energy: -218.971
where: short stacking energy: -97.013
Base-Backbone interact. energy: 2.180
local terms energy: -122.010347
where:
bonds (distance) C4'-P energy: -23.449
bonds (distance) P-C4' energy: -26.610
flat angles C4'-P-C4' energy: -26.137
flat angles P-C4'-P energy: -21.448
tors. eta vs tors. theta energy: -24.366
Dist. restrs. and SS energy: 5.051 (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: 1
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -254.626157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.626157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.084634 (E_RNA)
where:
Base-Base interactions energy: -133.324
where: short stacking energy: -76.492
Base-Backbone interact. energy: -1.311
local terms energy: -126.449904
where:
bonds (distance) C4'-P energy: -29.854
bonds (distance) P-C4' energy: -32.522
flat angles C4'-P-C4' energy: -34.249
flat angles P-C4'-P energy: -15.901
tors. eta vs tors. theta energy: -13.925
Dist. restrs. and SS energy: 6.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -317.319163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.319163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.705795 (E_RNA)
where:
Base-Base interactions energy: -186.137
where: short stacking energy: -81.628
Base-Backbone interact. energy: -0.798
local terms energy: -135.770936
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -37.957
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -21.714
tors. eta vs tors. theta energy: -15.369
Dist. restrs. and SS energy: 5.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -583.869449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.869449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.029554 (E_RNA)
where:
Base-Base interactions energy: -406.811
where: short stacking energy: -162.697
Base-Backbone interact. energy: -0.809
local terms energy: -181.893752
where:
bonds (distance) C4'-P energy: -35.264
bonds (distance) P-C4' energy: -32.746
flat angles C4'-P-C4' energy: -33.066
flat angles P-C4'-P energy: -28.329
tors. eta vs tors. theta energy: -52.488
Dist. restrs. and SS energy: 5.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -586.282457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.282457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.755265 (E_RNA)
where:
Base-Base interactions energy: -395.765
where: short stacking energy: -180.865
Base-Backbone interact. energy: -0.001
local terms energy: -196.545448
where:
bonds (distance) C4'-P energy: -35.561
bonds (distance) P-C4' energy: -37.759
flat angles C4'-P-C4' energy: -37.867
flat angles P-C4'-P energy: -26.880
tors. eta vs tors. theta energy: -58.479
Dist. restrs. and SS energy: 5.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -538.762613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.762613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.686429 (E_RNA)
where:
Base-Base interactions energy: -371.117
where: short stacking energy: -160.161
Base-Backbone interact. energy: -1.430
local terms energy: -172.139578
where:
bonds (distance) C4'-P energy: -34.361
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -39.079
flat angles P-C4'-P energy: -20.282
tors. eta vs tors. theta energy: -48.493
Dist. restrs. and SS energy: 5.924 (S_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: 262
Temperature: 1.050000
Total energy: -543.814591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.814591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.197720 (E_RNA)
where:
Base-Base interactions energy: -380.227
where: short stacking energy: -167.819
Base-Backbone interact. energy: -0.136
local terms energy: -169.049790
where:
bonds (distance) C4'-P energy: -23.967
bonds (distance) P-C4' energy: -36.555
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -50.525
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -478.731394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.731394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.509658 (E_RNA)
where:
Base-Base interactions energy: -334.346
where: short stacking energy: -147.079
Base-Backbone interact. energy: 0.377
local terms energy: -149.980106
where:
bonds (distance) C4'-P energy: -33.863
bonds (distance) P-C4' energy: -28.824
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -16.294
tors. eta vs tors. theta energy: -42.173
Dist. restrs. and SS energy: 4.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -420.249094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.249094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.866954 (E_RNA)
where:
Base-Base interactions energy: -283.233
where: short stacking energy: -125.959
Base-Backbone interact. energy: -0.258
local terms energy: -142.375474
where:
bonds (distance) C4'-P energy: -28.049
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -38.621
flat angles P-C4'-P energy: -20.098
tors. eta vs tors. theta energy: -31.586
Dist. restrs. and SS energy: 5.618 (S_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: 262
Temperature: 1.200000
Total energy: -447.760891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.760891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.714778 (E_RNA)
where:
Base-Base interactions energy: -314.753
where: short stacking energy: -143.304
Base-Backbone interact. energy: 0.635
local terms energy: -139.596638
where:
bonds (distance) C4'-P energy: -20.048
bonds (distance) P-C4' energy: -33.403
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -15.297
tors. eta vs tors. theta energy: -41.213
Dist. restrs. and SS energy: 5.954 (S_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: 262
Temperature: 1.250000
Total energy: -341.924363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.924363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.519509 (E_RNA)
where:
Base-Base interactions energy: -235.146
where: short stacking energy: -97.254
Base-Backbone interact. energy: 0.394
local terms energy: -114.229627
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -25.614
flat angles C4'-P-C4' energy: -27.894
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -24.200
Dist. restrs. and SS energy: 6.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -327.866329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.866329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.125100 (E_RNA)
where:
Base-Base interactions energy: -210.171
where: short stacking energy: -95.489
Base-Backbone interact. energy: -0.429
local terms energy: -123.525639
where:
bonds (distance) C4'-P energy: -33.843
bonds (distance) P-C4' energy: -25.861
flat angles C4'-P-C4' energy: -26.487
flat angles P-C4'-P energy: -16.192
tors. eta vs tors. theta energy: -21.144
Dist. restrs. and SS energy: 6.259 (S_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: 262
Temperature: 1.350000
Total energy: -253.264499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.264499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.717795 (E_RNA)
where:
Base-Base interactions energy: -155.721
where: short stacking energy: -76.434
Base-Backbone interact. energy: -0.824
local terms energy: -104.301911
where:
bonds (distance) C4'-P energy: -25.975
bonds (distance) P-C4' energy: -34.340
flat angles C4'-P-C4' energy: -28.098
flat angles P-C4'-P energy: -11.369
tors. eta vs tors. theta energy: -4.520
Dist. restrs. and SS energy: 7.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -577.338916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.338916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.666773 (E_RNA)
where:
Base-Base interactions energy: -397.004
where: short stacking energy: -174.764
Base-Backbone interact. energy: 0.564
local terms energy: -186.226688
where:
bonds (distance) C4'-P energy: -29.569
bonds (distance) P-C4' energy: -35.761
flat angles C4'-P-C4' energy: -38.706
flat angles P-C4'-P energy: -27.759
tors. eta vs tors. theta energy: -54.432
Dist. restrs. and SS energy: 5.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -573.212975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.212975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.133141 (E_RNA)
where:
Base-Base interactions energy: -392.210
where: short stacking energy: -175.357
Base-Backbone interact. energy: -0.683
local terms energy: -187.240509
where:
bonds (distance) C4'-P energy: -34.651
bonds (distance) P-C4' energy: -33.228
flat angles C4'-P-C4' energy: -35.069
flat angles P-C4'-P energy: -26.955
tors. eta vs tors. theta energy: -57.337
Dist. restrs. and SS energy: 6.920 (S_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: 263
Temperature: 1.000000
Total energy: -571.880647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.880647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.146210 (E_RNA)
where:
Base-Base interactions energy: -392.358
where: short stacking energy: -173.713
Base-Backbone interact. energy: -0.095
local terms energy: -185.693329
where:
bonds (distance) C4'-P energy: -34.759
bonds (distance) P-C4' energy: -35.309
flat angles C4'-P-C4' energy: -32.244
flat angles P-C4'-P energy: -28.573
tors. eta vs tors. theta energy: -54.807
Dist. restrs. and SS energy: 6.266 (S_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: 263
Temperature: 1.050000
Total energy: -536.500483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.500483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.537405 (E_RNA)
where:
Base-Base interactions energy: -370.472
where: short stacking energy: -156.842
Base-Backbone interact. energy: -0.360
local terms energy: -170.705253
where:
bonds (distance) C4'-P energy: -32.318
bonds (distance) P-C4' energy: -30.963
flat angles C4'-P-C4' energy: -34.036
flat angles P-C4'-P energy: -25.919
tors. eta vs tors. theta energy: -47.469
Dist. restrs. and SS energy: 5.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -465.432683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.432683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.167574 (E_RNA)
where:
Base-Base interactions energy: -319.219
where: short stacking energy: -136.930
Base-Backbone interact. energy: -0.047
local terms energy: -151.901322
where:
bonds (distance) C4'-P energy: -27.581
bonds (distance) P-C4' energy: -29.587
flat angles C4'-P-C4' energy: -26.230
flat angles P-C4'-P energy: -26.994
tors. eta vs tors. theta energy: -41.509
Dist. restrs. and SS energy: 5.735 (S_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: 263
Temperature: 1.150000
Total energy: -475.910434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.910434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.738068 (E_RNA)
where:
Base-Base interactions energy: -319.155
where: short stacking energy: -142.371
Base-Backbone interact. energy: 0.267
local terms energy: -163.850229
where:
bonds (distance) C4'-P energy: -31.730
bonds (distance) P-C4' energy: -32.606
flat angles C4'-P-C4' energy: -31.574
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -45.547
Dist. restrs. and SS energy: 6.828 (S_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: 263
Temperature: 1.200000
Total energy: -417.068173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.068173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.065867 (E_RNA)
where:
Base-Base interactions energy: -284.085
where: short stacking energy: -119.951
Base-Backbone interact. energy: -0.504
local terms energy: -138.476759
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -32.043
flat angles C4'-P-C4' energy: -35.013
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -23.459
Dist. restrs. and SS energy: 5.998 (S_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: 263
Temperature: 1.250000
Total energy: -309.597348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.597348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.146310 (E_RNA)
where:
Base-Base interactions energy: -192.045
where: short stacking energy: -80.953
Base-Backbone interact. energy: -0.313
local terms energy: -127.788612
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -29.809
flat angles P-C4'-P energy: -17.811
tors. eta vs tors. theta energy: -23.136
Dist. restrs. and SS energy: 10.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -308.075205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.075205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.161929 (E_RNA)
where:
Base-Base interactions energy: -195.183
where: short stacking energy: -91.776
Base-Backbone interact. energy: 0.508
local terms energy: -118.486781
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -23.839
flat angles P-C4'-P energy: -21.504
tors. eta vs tors. theta energy: -18.547
Dist. restrs. and SS energy: 5.087 (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: 1
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -259.004863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.004863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.611917 (E_RNA)
where:
Base-Base interactions energy: -144.314
where: short stacking energy: -74.283
Base-Backbone interact. energy: -0.623
local terms energy: -118.674751
where:
bonds (distance) C4'-P energy: -25.786
bonds (distance) P-C4' energy: -36.916
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -16.370
tors. eta vs tors. theta energy: -9.765
Dist. restrs. and SS energy: 4.607 (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: 6
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -594.450183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.450183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.446245 (E_RNA)
where:
Base-Base interactions energy: -404.486
where: short stacking energy: -173.674
Base-Backbone interact. energy: 0.731
local terms energy: -195.691315
where:
bonds (distance) C4'-P energy: -32.227
bonds (distance) P-C4' energy: -37.772
flat angles C4'-P-C4' energy: -38.607
flat angles P-C4'-P energy: -27.291
tors. eta vs tors. theta energy: -59.794
Dist. restrs. and SS energy: 4.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -562.300198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.300198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.282466 (E_RNA)
where:
Base-Base interactions energy: -383.444
where: short stacking energy: -178.278
Base-Backbone interact. energy: -0.615
local terms energy: -184.223242
where:
bonds (distance) C4'-P energy: -26.398
bonds (distance) P-C4' energy: -38.448
flat angles C4'-P-C4' energy: -38.065
flat angles P-C4'-P energy: -28.174
tors. eta vs tors. theta energy: -53.137
Dist. restrs. and SS energy: 5.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -555.283438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.283438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.942650 (E_RNA)
where:
Base-Base interactions energy: -378.099
where: short stacking energy: -172.606
Base-Backbone interact. energy: 0.569
local terms energy: -183.537988
where:
bonds (distance) C4'-P energy: -36.635
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -35.272
flat angles P-C4'-P energy: -25.518
tors. eta vs tors. theta energy: -57.946
Dist. restrs. and SS energy: 5.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -518.744443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.744443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.439082 (E_RNA)
where:
Base-Base interactions energy: -346.737
where: short stacking energy: -173.287
Base-Backbone interact. energy: -0.078
local terms energy: -177.624353
where:
bonds (distance) C4'-P energy: -26.118
bonds (distance) P-C4' energy: -32.317
flat angles C4'-P-C4' energy: -35.096
flat angles P-C4'-P energy: -30.218
tors. eta vs tors. theta energy: -53.876
Dist. restrs. and SS energy: 5.695 (S_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: 264
Temperature: 1.100000
Total energy: -487.771122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.771122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.666869 (E_RNA)
where:
Base-Base interactions energy: -342.778
where: short stacking energy: -133.335
Base-Backbone interact. energy: 3.080
local terms energy: -156.968736
where:
bonds (distance) C4'-P energy: -34.809
bonds (distance) P-C4' energy: -28.949
flat angles C4'-P-C4' energy: -33.835
flat angles P-C4'-P energy: -19.317
tors. eta vs tors. theta energy: -40.059
Dist. restrs. and SS energy: 8.896 (S_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: 264
Temperature: 1.150000
Total energy: -488.302595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.302595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.389575 (E_RNA)
where:
Base-Base interactions energy: -335.153
where: short stacking energy: -130.455
Base-Backbone interact. energy: -1.088
local terms energy: -159.148256
where:
bonds (distance) C4'-P energy: -27.297
bonds (distance) P-C4' energy: -27.615
flat angles C4'-P-C4' energy: -38.670
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -43.777
Dist. restrs. and SS energy: 7.087 (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: 10
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -425.257142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.257142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.022346 (E_RNA)
where:
Base-Base interactions energy: -281.462
where: short stacking energy: -121.801
Base-Backbone interact. energy: -0.400
local terms energy: -149.159765
where:
bonds (distance) C4'-P energy: -26.634
bonds (distance) P-C4' energy: -30.257
flat angles C4'-P-C4' energy: -36.766
flat angles P-C4'-P energy: -21.490
tors. eta vs tors. theta energy: -34.013
Dist. restrs. and SS energy: 5.765 (S_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: 264
Temperature: 1.250000
Total energy: -364.810402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.810402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.325732 (E_RNA)
where:
Base-Base interactions energy: -235.673
where: short stacking energy: -126.481
Base-Backbone interact. energy: 0.424
local terms energy: -136.076700
where:
bonds (distance) C4'-P energy: -26.062
bonds (distance) P-C4' energy: -30.154
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -18.104
tors. eta vs tors. theta energy: -30.752
Dist. restrs. and SS energy: 6.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -346.130876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.130876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.161572 (E_RNA)
where:
Base-Base interactions energy: -218.762
where: short stacking energy: -107.427
Base-Backbone interact. energy: -0.607
local terms energy: -133.793294
where:
bonds (distance) C4'-P energy: -32.045
bonds (distance) P-C4' energy: -22.364
flat angles C4'-P-C4' energy: -33.165
flat angles P-C4'-P energy: -20.949
tors. eta vs tors. theta energy: -25.270
Dist. restrs. and SS energy: 7.031 (S_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: 264
Temperature: 1.350000
Total energy: -263.064669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.064669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.268429 (E_RNA)
where:
Base-Base interactions energy: -167.260
where: short stacking energy: -72.848
Base-Backbone interact. energy: -1.753
local terms energy: -98.254787
where:
bonds (distance) C4'-P energy: -22.575
bonds (distance) P-C4' energy: -24.753
flat angles C4'-P-C4' energy: -28.419
flat angles P-C4'-P energy: -7.835
tors. eta vs tors. theta energy: -14.673
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -579.359294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.359294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.960879 (E_RNA)
where:
Base-Base interactions energy: -395.144
where: short stacking energy: -175.832
Base-Backbone interact. energy: -0.074
local terms energy: -189.742637
where:
bonds (distance) C4'-P energy: -36.757
bonds (distance) P-C4' energy: -37.115
flat angles C4'-P-C4' energy: -37.336
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -54.466
Dist. restrs. and SS energy: 5.602 (S_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: 265
Temperature: 0.950000
Total energy: -564.872689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.872689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.283354 (E_RNA)
where:
Base-Base interactions energy: -390.715
where: short stacking energy: -162.404
Base-Backbone interact. energy: 0.169
local terms energy: -181.598422
where:
bonds (distance) C4'-P energy: -37.361
bonds (distance) P-C4' energy: -33.461
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -24.497
tors. eta vs tors. theta energy: -52.817
Dist. restrs. and SS energy: 6.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -562.545597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.545597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.297160 (E_RNA)
where:
Base-Base interactions energy: -381.725
where: short stacking energy: -174.954
Base-Backbone interact. energy: -0.012
local terms energy: -186.560887
where:
bonds (distance) C4'-P energy: -34.104
bonds (distance) P-C4' energy: -37.552
flat angles C4'-P-C4' energy: -39.377
flat angles P-C4'-P energy: -20.050
tors. eta vs tors. theta energy: -55.478
Dist. restrs. and SS energy: 5.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -514.005557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.005557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.330131 (E_RNA)
where:
Base-Base interactions energy: -351.840
where: short stacking energy: -161.576
Base-Backbone interact. energy: -0.021
local terms energy: -168.673253
where:
bonds (distance) C4'-P energy: -22.832
bonds (distance) P-C4' energy: -34.732
flat angles C4'-P-C4' energy: -36.105
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -50.469
Dist. restrs. and SS energy: 6.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -503.192798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.192798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.904176 (E_RNA)
where:
Base-Base interactions energy: -348.366
where: short stacking energy: -144.659
Base-Backbone interact. energy: 1.465
local terms energy: -162.003566
where:
bonds (distance) C4'-P energy: -33.300
bonds (distance) P-C4' energy: -29.570
flat angles C4'-P-C4' energy: -33.453
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -43.679
Dist. restrs. and SS energy: 5.711 (S_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: 265
Temperature: 1.150000
Total energy: -486.008102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.008102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.154959 (E_RNA)
where:
Base-Base interactions energy: -345.080
where: short stacking energy: -143.812
Base-Backbone interact. energy: -0.369
local terms energy: -145.706350
where:
bonds (distance) C4'-P energy: -26.688
bonds (distance) P-C4' energy: -21.575
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -40.240
Dist. restrs. and SS energy: 5.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -447.943158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.943158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.889551 (E_RNA)
where:
Base-Base interactions energy: -301.415
where: short stacking energy: -113.474
Base-Backbone interact. energy: -0.937
local terms energy: -151.537410
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -36.130
flat angles C4'-P-C4' energy: -27.247
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -37.944
Dist. restrs. and SS energy: 5.946 (S_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: 265
Temperature: 1.250000
Total energy: -338.098517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.098517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.004123 (E_RNA)
where:
Base-Base interactions energy: -207.139
where: short stacking energy: -84.410
Base-Backbone interact. energy: -0.594
local terms energy: -135.270960
where:
bonds (distance) C4'-P energy: -24.212
bonds (distance) P-C4' energy: -36.978
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -19.261
tors. eta vs tors. theta energy: -22.904
Dist. restrs. and SS energy: 4.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -330.244766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.244766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.310016 (E_RNA)
where:
Base-Base interactions energy: -215.149
where: short stacking energy: -98.609
Base-Backbone interact. energy: -0.167
local terms energy: -124.273759
where:
bonds (distance) C4'-P energy: -28.617
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -27.011
flat angles P-C4'-P energy: -17.308
tors. eta vs tors. theta energy: -24.318
Dist. restrs. and SS energy: 6.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.280 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -236.894816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.894816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.033935 (E_RNA)
where:
Base-Base interactions energy: -138.019
where: short stacking energy: -64.768
Base-Backbone interact. energy: -0.506
local terms energy: -103.509100
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -20.862
flat angles P-C4'-P energy: -15.383
tors. eta vs tors. theta energy: -8.497
Dist. restrs. and SS energy: 5.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -584.007684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.007684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.604463 (E_RNA)
where:
Base-Base interactions energy: -411.004
where: short stacking energy: -187.398
Base-Backbone interact. energy: -0.036
local terms energy: -178.564086
where:
bonds (distance) C4'-P energy: -22.178
bonds (distance) P-C4' energy: -33.382
flat angles C4'-P-C4' energy: -38.641
flat angles P-C4'-P energy: -26.108
tors. eta vs tors. theta energy: -58.255
Dist. restrs. and SS energy: 5.597 (S_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: 266
Temperature: 0.950000
Total energy: -557.994602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.994602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.130090 (E_RNA)
where:
Base-Base interactions energy: -387.835
where: short stacking energy: -170.558
Base-Backbone interact. energy: -1.750
local terms energy: -174.544869
where:
bonds (distance) C4'-P energy: -33.707
bonds (distance) P-C4' energy: -32.212
flat angles C4'-P-C4' energy: -33.495
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -55.052
Dist. restrs. and SS energy: 6.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -558.934165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.934165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.319062 (E_RNA)
where:
Base-Base interactions energy: -394.757
where: short stacking energy: -173.316
Base-Backbone interact. energy: -0.088
local terms energy: -170.474175
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -35.912
flat angles C4'-P-C4' energy: -33.304
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -52.333
Dist. restrs. and SS energy: 6.385 (S_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: 266
Temperature: 1.050000
Total energy: -522.714232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.714232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.215546 (E_RNA)
where:
Base-Base interactions energy: -360.055
where: short stacking energy: -160.158
Base-Backbone interact. energy: -0.447
local terms energy: -167.713335
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -31.759
flat angles C4'-P-C4' energy: -35.387
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -49.039
Dist. restrs. and SS energy: 5.501 (S_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: 266
Temperature: 1.100000
Total energy: -497.804034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.804034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.574965 (E_RNA)
where:
Base-Base interactions energy: -337.780
where: short stacking energy: -146.087
Base-Backbone interact. energy: -0.135
local terms energy: -166.298263
where:
bonds (distance) C4'-P energy: -29.877
bonds (distance) P-C4' energy: -24.173
flat angles C4'-P-C4' energy: -38.902
flat angles P-C4'-P energy: -28.759
tors. eta vs tors. theta energy: -44.587
Dist. restrs. and SS energy: 5.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -478.908638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.908638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.156629 (E_RNA)
where:
Base-Base interactions energy: -327.756
where: short stacking energy: -132.205
Base-Backbone interact. energy: -0.583
local terms energy: -154.817157
where:
bonds (distance) C4'-P energy: -27.844
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -35.409
flat angles P-C4'-P energy: -25.827
tors. eta vs tors. theta energy: -39.895
Dist. restrs. and SS energy: 4.248 (S_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: 266
Temperature: 1.200000
Total energy: -452.176937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.176937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.588676 (E_RNA)
where:
Base-Base interactions energy: -325.285
where: short stacking energy: -131.779
Base-Backbone interact. energy: -0.272
local terms energy: -133.031739
where:
bonds (distance) C4'-P energy: -27.196
bonds (distance) P-C4' energy: -23.771
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -19.317
tors. eta vs tors. theta energy: -33.169
Dist. restrs. and SS energy: 6.412 (S_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: 266
Temperature: 1.250000
Total energy: -335.299936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.299936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.143540 (E_RNA)
where:
Base-Base interactions energy: -206.800
where: short stacking energy: -100.614
Base-Backbone interact. energy: 3.990
local terms energy: -139.333943
where:
bonds (distance) C4'-P energy: -30.438
bonds (distance) P-C4' energy: -35.096
flat angles C4'-P-C4' energy: -27.185
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -26.394
Dist. restrs. and SS energy: 6.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -350.334428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.334428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.743198 (E_RNA)
where:
Base-Base interactions energy: -233.790
where: short stacking energy: -99.258
Base-Backbone interact. energy: -0.054
local terms energy: -120.898625
where:
bonds (distance) C4'-P energy: -34.104
bonds (distance) P-C4' energy: -23.623
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -19.136
Dist. restrs. and SS energy: 4.409 (S_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: 266
Temperature: 1.350000
Total energy: -237.557748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.557748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.727959 (E_RNA)
where:
Base-Base interactions energy: -136.490
where: short stacking energy: -77.083
Base-Backbone interact. energy: 0.734
local terms energy: -112.245572
where:
bonds (distance) C4'-P energy: -24.648
bonds (distance) P-C4' energy: -32.783
flat angles C4'-P-C4' energy: -25.054
flat angles P-C4'-P energy: -14.094
tors. eta vs tors. theta energy: -15.666
Dist. restrs. and SS energy: 10.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -586.072297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.072297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.849913 (E_RNA)
where:
Base-Base interactions energy: -407.009
where: short stacking energy: -179.191
Base-Backbone interact. energy: -0.061
local terms energy: -186.086251
where:
bonds (distance) C4'-P energy: -37.526
bonds (distance) P-C4' energy: -33.430
flat angles C4'-P-C4' energy: -39.720
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -49.641
Dist. restrs. and SS energy: 5.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -566.686592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.686592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.350239 (E_RNA)
where:
Base-Base interactions energy: -396.493
where: short stacking energy: -160.118
Base-Backbone interact. energy: -0.695
local terms energy: -174.162159
where:
bonds (distance) C4'-P energy: -27.388
bonds (distance) P-C4' energy: -32.722
flat angles C4'-P-C4' energy: -36.951
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -55.803
Dist. restrs. and SS energy: 4.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -562.296155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.296155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.037748 (E_RNA)
where:
Base-Base interactions energy: -389.245
where: short stacking energy: -173.343
Base-Backbone interact. energy: 1.394
local terms energy: -180.445961
where:
bonds (distance) C4'-P energy: -33.273
bonds (distance) P-C4' energy: -26.198
flat angles C4'-P-C4' energy: -38.547
flat angles P-C4'-P energy: -25.437
tors. eta vs tors. theta energy: -56.991
Dist. restrs. and SS energy: 5.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -531.855217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.855217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.304738 (E_RNA)
where:
Base-Base interactions energy: -363.152
where: short stacking energy: -167.289
Base-Backbone interact. energy: -0.481
local terms energy: -173.671656
where:
bonds (distance) C4'-P energy: -32.557
bonds (distance) P-C4' energy: -33.585
flat angles C4'-P-C4' energy: -38.952
flat angles P-C4'-P energy: -20.564
tors. eta vs tors. theta energy: -48.013
Dist. restrs. and SS energy: 5.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -462.645120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.645120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.260358 (E_RNA)
where:
Base-Base interactions energy: -310.765
where: short stacking energy: -139.243
Base-Backbone interact. energy: -0.307
local terms energy: -158.281600
where:
bonds (distance) C4'-P energy: -31.368
bonds (distance) P-C4' energy: -30.115
flat angles C4'-P-C4' energy: -36.144
flat angles P-C4'-P energy: -16.996
tors. eta vs tors. theta energy: -43.659
Dist. restrs. and SS energy: 5.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -435.807885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.807885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.908674 (E_RNA)
where:
Base-Base interactions energy: -295.426
where: short stacking energy: -139.697
Base-Backbone interact. energy: -0.250
local terms energy: -146.232314
where:
bonds (distance) C4'-P energy: -22.828
bonds (distance) P-C4' energy: -31.553
flat angles C4'-P-C4' energy: -32.236
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -38.049
Dist. restrs. and SS energy: 6.101 (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: 267
Temperature: 1.200000
Total energy: -451.197587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.197587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.170881 (E_RNA)
where:
Base-Base interactions energy: -316.322
where: short stacking energy: -129.987
Base-Backbone interact. energy: -0.243
local terms energy: -140.605577
where:
bonds (distance) C4'-P energy: -24.138
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -21.013
tors. eta vs tors. theta energy: -34.184
Dist. restrs. and SS energy: 5.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -396.968417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.968417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.645149 (E_RNA)
where:
Base-Base interactions energy: -272.188
where: short stacking energy: -125.229
Base-Backbone interact. energy: -0.408
local terms energy: -130.049469
where:
bonds (distance) C4'-P energy: -19.631
bonds (distance) P-C4' energy: -30.730
flat angles C4'-P-C4' energy: -28.503
flat angles P-C4'-P energy: -13.518
tors. eta vs tors. theta energy: -37.667
Dist. restrs. and SS energy: 5.677 (S_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: 267
Temperature: 1.300000
Total energy: -326.673417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.673417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.712867 (E_RNA)
where:
Base-Base interactions energy: -204.541
where: short stacking energy: -91.372
Base-Backbone interact. energy: -0.143
local terms energy: -127.029279
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -32.385
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -11.701
tors. eta vs tors. theta energy: -23.224
Dist. restrs. and SS energy: 5.039 (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: 1
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -231.666827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.666827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.045099 (E_RNA)
where:
Base-Base interactions energy: -136.735
where: short stacking energy: -68.076
Base-Backbone interact. energy: 3.776
local terms energy: -108.086215
where:
bonds (distance) C4'-P energy: -29.494
bonds (distance) P-C4' energy: -29.080
flat angles C4'-P-C4' energy: -16.270
flat angles P-C4'-P energy: -17.236
tors. eta vs tors. theta energy: -16.006
Dist. restrs. and SS energy: 9.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -576.194051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.194051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.158440 (E_RNA)
where:
Base-Base interactions energy: -399.536
where: short stacking energy: -176.519
Base-Backbone interact. energy: -0.621
local terms energy: -181.002028
where:
bonds (distance) C4'-P energy: -30.643
bonds (distance) P-C4' energy: -31.453
flat angles C4'-P-C4' energy: -36.995
flat angles P-C4'-P energy: -28.976
tors. eta vs tors. theta energy: -52.936
Dist. restrs. and SS energy: 4.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -576.782534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.782534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.228697 (E_RNA)
where:
Base-Base interactions energy: -400.676
where: short stacking energy: -176.488
Base-Backbone interact. energy: -0.616
local terms energy: -180.936426
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -38.456
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -56.624
Dist. restrs. and SS energy: 5.446 (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: 268
Temperature: 1.000000
Total energy: -528.150904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.150904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.856117 (E_RNA)
where:
Base-Base interactions energy: -358.732
where: short stacking energy: -155.061
Base-Backbone interact. energy: -0.049
local terms energy: -175.771916
where:
bonds (distance) C4'-P energy: -31.486
bonds (distance) P-C4' energy: -36.202
flat angles C4'-P-C4' energy: -34.423
flat angles P-C4'-P energy: -21.173
tors. eta vs tors. theta energy: -52.488
Dist. restrs. and SS energy: 5.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -536.808125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.808125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.623397 (E_RNA)
where:
Base-Base interactions energy: -364.963
where: short stacking energy: -160.452
Base-Backbone interact. energy: 0.082
local terms energy: -177.741736
where:
bonds (distance) C4'-P energy: -32.790
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -29.942
tors. eta vs tors. theta energy: -56.052
Dist. restrs. and SS energy: 5.815 (S_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: 268
Temperature: 1.100000
Total energy: -453.804779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.804779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.879880 (E_RNA)
where:
Base-Base interactions energy: -303.430
where: short stacking energy: -137.639
Base-Backbone interact. energy: -0.819
local terms energy: -155.630112
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -30.292
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -25.578
tors. eta vs tors. theta energy: -42.680
Dist. restrs. and SS energy: 6.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -419.522060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.522060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.404449 (E_RNA)
where:
Base-Base interactions energy: -273.809
where: short stacking energy: -127.268
Base-Backbone interact. energy: -0.805
local terms energy: -150.789593
where:
bonds (distance) C4'-P energy: -24.209
bonds (distance) P-C4' energy: -33.632
flat angles C4'-P-C4' energy: -33.885
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -35.989
Dist. restrs. and SS energy: 5.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -399.015836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.015836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.288674 (E_RNA)
where:
Base-Base interactions energy: -257.347
where: short stacking energy: -118.321
Base-Backbone interact. energy: 0.882
local terms energy: -148.822985
where:
bonds (distance) C4'-P energy: -32.024
bonds (distance) P-C4' energy: -32.392
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -20.486
tors. eta vs tors. theta energy: -32.551
Dist. restrs. and SS energy: 6.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -440.561366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.561366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.904168 (E_RNA)
where:
Base-Base interactions energy: -311.043
where: short stacking energy: -127.668
Base-Backbone interact. energy: -0.500
local terms energy: -135.361457
where:
bonds (distance) C4'-P energy: -24.167
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -25.206
flat angles P-C4'-P energy: -18.183
tors. eta vs tors. theta energy: -39.594
Dist. restrs. and SS energy: 6.343 (S_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: 268
Temperature: 1.300000
Total energy: -366.162312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.162312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.341538 (E_RNA)
where:
Base-Base interactions energy: -232.983
where: short stacking energy: -110.066
Base-Backbone interact. energy: -0.900
local terms energy: -137.458163
where:
bonds (distance) C4'-P energy: -23.100
bonds (distance) P-C4' energy: -27.453
flat angles C4'-P-C4' energy: -36.332
flat angles P-C4'-P energy: -22.326
tors. eta vs tors. theta energy: -28.247
Dist. restrs. and SS energy: 5.179 (S_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: 268
Temperature: 1.350000
Total energy: -242.327761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.327761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.933592 (E_RNA)
where:
Base-Base interactions energy: -155.308
where: short stacking energy: -82.930
Base-Backbone interact. energy: -1.558
local terms energy: -90.066925
where:
bonds (distance) C4'-P energy: -19.831
bonds (distance) P-C4' energy: -19.980
flat angles C4'-P-C4' energy: -23.606
flat angles P-C4'-P energy: -10.414
tors. eta vs tors. theta energy: -16.236
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -586.592658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.592658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.335902 (E_RNA)
where:
Base-Base interactions energy: -401.478
where: short stacking energy: -184.548
Base-Backbone interact. energy: -1.412
local terms energy: -189.445910
where:
bonds (distance) C4'-P energy: -34.872
bonds (distance) P-C4' energy: -36.900
flat angles C4'-P-C4' energy: -36.445
flat angles P-C4'-P energy: -26.564
tors. eta vs tors. theta energy: -54.665
Dist. restrs. and SS energy: 5.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -576.366653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.366653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.720612 (E_RNA)
where:
Base-Base interactions energy: -395.807
where: short stacking energy: -169.665
Base-Backbone interact. energy: -0.374
local terms energy: -186.539489
where:
bonds (distance) C4'-P energy: -29.286
bonds (distance) P-C4' energy: -36.647
flat angles C4'-P-C4' energy: -38.278
flat angles P-C4'-P energy: -28.854
tors. eta vs tors. theta energy: -53.475
Dist. restrs. and SS energy: 6.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -532.490937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.490937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.934525 (E_RNA)
where:
Base-Base interactions energy: -365.994
where: short stacking energy: -178.457
Base-Backbone interact. energy: 0.133
local terms energy: -173.073522
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -36.580
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -25.577
tors. eta vs tors. theta energy: -52.664
Dist. restrs. and SS energy: 6.444 (S_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: 269
Temperature: 1.050000
Total energy: -526.920699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.920699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.318739 (E_RNA)
where:
Base-Base interactions energy: -373.228
where: short stacking energy: -154.342
Base-Backbone interact. energy: 0.967
local terms energy: -162.057618
where:
bonds (distance) C4'-P energy: -21.352
bonds (distance) P-C4' energy: -36.633
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -17.612
tors. eta vs tors. theta energy: -53.618
Dist. restrs. and SS energy: 7.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -494.255645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.255645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.351060 (E_RNA)
where:
Base-Base interactions energy: -339.222
where: short stacking energy: -149.401
Base-Backbone interact. energy: -0.343
local terms energy: -160.785392
where:
bonds (distance) C4'-P energy: -27.303
bonds (distance) P-C4' energy: -24.704
flat angles C4'-P-C4' energy: -38.166
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -45.706
Dist. restrs. and SS energy: 6.095 (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: 10
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -420.475649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.475649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.067291 (E_RNA)
where:
Base-Base interactions energy: -285.651
where: short stacking energy: -127.193
Base-Backbone interact. energy: -0.501
local terms energy: -140.064930
where:
bonds (distance) C4'-P energy: -32.308
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -18.756
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -36.160
Dist. restrs. and SS energy: 5.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -407.396242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.396242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.118889 (E_RNA)
where:
Base-Base interactions energy: -270.225
where: short stacking energy: -116.675
Base-Backbone interact. energy: -0.107
local terms energy: -143.980736
where:
bonds (distance) C4'-P energy: -32.316
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -38.172
flat angles P-C4'-P energy: -16.790
tors. eta vs tors. theta energy: -31.086
Dist. restrs. and SS energy: 6.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -455.381135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.381135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.280832 (E_RNA)
where:
Base-Base interactions energy: -324.297
where: short stacking energy: -136.363
Base-Backbone interact. energy: -0.066
local terms energy: -136.918130
where:
bonds (distance) C4'-P energy: -17.715
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -28.043
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -46.564
Dist. restrs. and SS energy: 5.900 (S_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: 269
Temperature: 1.300000
Total energy: -334.009659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.009659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.901417 (E_RNA)
where:
Base-Base interactions energy: -205.754
where: short stacking energy: -90.952
Base-Backbone interact. energy: -1.249
local terms energy: -132.898611
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -32.918
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -27.474
Dist. restrs. and SS energy: 5.892 (S_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: 269
Temperature: 1.350000
Total energy: -185.853763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.853763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.131605 (E_RNA)
where:
Base-Base interactions energy: -108.417
where: short stacking energy: -49.285
Base-Backbone interact. energy: -0.405
local terms energy: -86.309640
where:
bonds (distance) C4'-P energy: -26.529
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -15.577
flat angles P-C4'-P energy: -14.962
tors. eta vs tors. theta energy: -2.115
Dist. restrs. and SS energy: 9.278 (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: 3
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -580.373009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.373009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.224278 (E_RNA)
where:
Base-Base interactions energy: -404.811
where: short stacking energy: -179.461
Base-Backbone interact. energy: -0.614
local terms energy: -180.799182
where:
bonds (distance) C4'-P energy: -30.797
bonds (distance) P-C4' energy: -35.094
flat angles C4'-P-C4' energy: -36.763
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -55.278
Dist. restrs. and SS energy: 5.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -584.393636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.393636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.991438 (E_RNA)
where:
Base-Base interactions energy: -405.510
where: short stacking energy: -178.052
Base-Backbone interact. energy: -0.975
local terms energy: -185.961966
where:
bonds (distance) C4'-P energy: -33.116
bonds (distance) P-C4' energy: -30.613
flat angles C4'-P-C4' energy: -38.807
flat angles P-C4'-P energy: -25.428
tors. eta vs tors. theta energy: -57.998
Dist. restrs. and SS energy: 5.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -553.005726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.005726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.247229 (E_RNA)
where:
Base-Base interactions energy: -381.651
where: short stacking energy: -175.144
Base-Backbone interact. energy: -0.026
local terms energy: -176.570233
where:
bonds (distance) C4'-P energy: -25.382
bonds (distance) P-C4' energy: -35.483
flat angles C4'-P-C4' energy: -40.874
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -55.034
Dist. restrs. and SS energy: 5.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -532.520342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.520342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.140257 (E_RNA)
where:
Base-Base interactions energy: -359.318
where: short stacking energy: -167.718
Base-Backbone interact. energy: -0.015
local terms energy: -178.807397
where:
bonds (distance) C4'-P energy: -32.885
bonds (distance) P-C4' energy: -31.740
flat angles C4'-P-C4' energy: -38.321
flat angles P-C4'-P energy: -26.251
tors. eta vs tors. theta energy: -49.609
Dist. restrs. and SS energy: 5.620 (S_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: 270
Temperature: 1.100000
Total energy: -485.574187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.574187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.691983 (E_RNA)
where:
Base-Base interactions energy: -330.546
where: short stacking energy: -145.983
Base-Backbone interact. energy: -0.396
local terms energy: -161.750404
where:
bonds (distance) C4'-P energy: -30.245
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -36.238
flat angles P-C4'-P energy: -20.069
tors. eta vs tors. theta energy: -45.715
Dist. restrs. and SS energy: 7.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -419.333180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.333180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.285278 (E_RNA)
where:
Base-Base interactions energy: -285.334
where: short stacking energy: -112.025
Base-Backbone interact. energy: -0.451
local terms energy: -139.402627
where:
bonds (distance) C4'-P energy: -31.208
bonds (distance) P-C4' energy: -24.734
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -17.232
tors. eta vs tors. theta energy: -36.007
Dist. restrs. and SS energy: 4.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -461.013910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.013910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.763226 (E_RNA)
where:
Base-Base interactions energy: -310.893
where: short stacking energy: -132.655
Base-Backbone interact. energy: 0.397
local terms energy: -156.267503
where:
bonds (distance) C4'-P energy: -31.379
bonds (distance) P-C4' energy: -27.662
flat angles C4'-P-C4' energy: -36.928
flat angles P-C4'-P energy: -17.527
tors. eta vs tors. theta energy: -42.771
Dist. restrs. and SS energy: 5.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -426.095667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.095667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.615348 (E_RNA)
where:
Base-Base interactions energy: -276.578
where: short stacking energy: -126.718
Base-Backbone interact. energy: -0.067
local terms energy: -154.970934
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -32.419
flat angles C4'-P-C4' energy: -29.693
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -40.727
Dist. restrs. and SS energy: 5.520 (S_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: 270
Temperature: 1.300000
Total energy: -364.277248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.277248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.450393 (E_RNA)
where:
Base-Base interactions energy: -229.195
where: short stacking energy: -103.665
Base-Backbone interact. energy: -0.162
local terms energy: -143.093330
where:
bonds (distance) C4'-P energy: -31.881
bonds (distance) P-C4' energy: -32.768
flat angles C4'-P-C4' energy: -23.989
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -31.435
Dist. restrs. and SS energy: 8.173 (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: 1
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -199.374033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.374033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.267645 (E_RNA)
where:
Base-Base interactions energy: -108.583
where: short stacking energy: -62.922
Base-Backbone interact. energy: 3.250
local terms energy: -101.934570
where:
bonds (distance) C4'-P energy: -26.433
bonds (distance) P-C4' energy: -25.392
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -5.556
Dist. restrs. and SS energy: 7.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -585.434227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.434227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.403630 (E_RNA)
where:
Base-Base interactions energy: -410.936
where: short stacking energy: -179.925
Base-Backbone interact. energy: -0.111
local terms energy: -179.356801
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -33.036
flat angles C4'-P-C4' energy: -37.974
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -55.303
Dist. restrs. and SS energy: 4.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -567.823687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.823687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.207543 (E_RNA)
where:
Base-Base interactions energy: -392.292
where: short stacking energy: -169.076
Base-Backbone interact. energy: -0.736
local terms energy: -180.702251
where:
bonds (distance) C4'-P energy: -36.413
bonds (distance) P-C4' energy: -33.531
flat angles C4'-P-C4' energy: -33.658
flat angles P-C4'-P energy: -23.280
tors. eta vs tors. theta energy: -53.821
Dist. restrs. and SS energy: 5.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -560.537822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.537822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.190748 (E_RNA)
where:
Base-Base interactions energy: -380.835
where: short stacking energy: -168.811
Base-Backbone interact. energy: -0.099
local terms energy: -185.256951
where:
bonds (distance) C4'-P energy: -29.363
bonds (distance) P-C4' energy: -33.521
flat angles C4'-P-C4' energy: -37.621
flat angles P-C4'-P energy: -27.318
tors. eta vs tors. theta energy: -57.435
Dist. restrs. and SS energy: 5.653 (S_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: 271
Temperature: 1.050000
Total energy: -527.460233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.460233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.214471 (E_RNA)
where:
Base-Base interactions energy: -366.576
where: short stacking energy: -163.029
Base-Backbone interact. energy: -0.717
local terms energy: -167.921019
where:
bonds (distance) C4'-P energy: -31.189
bonds (distance) P-C4' energy: -33.869
flat angles C4'-P-C4' energy: -34.337
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -53.618
Dist. restrs. and SS energy: 7.754 (S_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: 271
Temperature: 1.100000
Total energy: -468.286202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.286202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.491065 (E_RNA)
where:
Base-Base interactions energy: -318.666
where: short stacking energy: -137.386
Base-Backbone interact. energy: -0.246
local terms energy: -155.578988
where:
bonds (distance) C4'-P energy: -28.355
bonds (distance) P-C4' energy: -28.445
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -45.595
Dist. restrs. and SS energy: 6.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -455.738604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.738604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.692175 (E_RNA)
where:
Base-Base interactions energy: -339.664
where: short stacking energy: -125.820
Base-Backbone interact. energy: -0.148
local terms energy: -123.879434
where:
bonds (distance) C4'-P energy: -20.245
bonds (distance) P-C4' energy: -27.696
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -12.317
tors. eta vs tors. theta energy: -33.379
Dist. restrs. and SS energy: 7.954 (S_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: 271
Temperature: 1.200000
Total energy: -396.255939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.255939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.745708 (E_RNA)
where:
Base-Base interactions energy: -255.306
where: short stacking energy: -111.727
Base-Backbone interact. energy: -0.742
local terms energy: -145.698281
where:
bonds (distance) C4'-P energy: -22.298
bonds (distance) P-C4' energy: -32.099
flat angles C4'-P-C4' energy: -33.045
flat angles P-C4'-P energy: -18.486
tors. eta vs tors. theta energy: -39.770
Dist. restrs. and SS energy: 5.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -393.342270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.342270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.222015 (E_RNA)
where:
Base-Base interactions energy: -264.092
where: short stacking energy: -117.453
Base-Backbone interact. energy: -0.064
local terms energy: -137.004682
where:
bonds (distance) C4'-P energy: -19.629
bonds (distance) P-C4' energy: -32.966
flat angles C4'-P-C4' energy: -27.427
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -36.054
Dist. restrs. and SS energy: 6.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -349.834798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.834798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.935419 (E_RNA)
where:
Base-Base interactions energy: -234.789
where: short stacking energy: -117.183
Base-Backbone interact. energy: -0.386
local terms energy: -121.760092
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -34.435
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -5.599
tors. eta vs tors. theta energy: -23.368
Dist. restrs. and SS energy: 7.101 (S_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: 271
Temperature: 1.350000
Total energy: -215.445066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.445066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.550131 (E_RNA)
where:
Base-Base interactions energy: -122.439
where: short stacking energy: -74.709
Base-Backbone interact. energy: -1.063
local terms energy: -101.048651
where:
bonds (distance) C4'-P energy: -33.435
bonds (distance) P-C4' energy: -20.895
flat angles C4'-P-C4' energy: -23.403
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -10.964
Dist. restrs. and SS energy: 9.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -590.856723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.856723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.457654 (E_RNA)
where:
Base-Base interactions energy: -411.774
where: short stacking energy: -189.594
Base-Backbone interact. energy: -0.354
local terms energy: -184.330296
where:
bonds (distance) C4'-P energy: -30.895
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -42.991
flat angles P-C4'-P energy: -28.492
tors. eta vs tors. theta energy: -55.004
Dist. restrs. and SS energy: 5.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -566.656370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.656370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.549198 (E_RNA)
where:
Base-Base interactions energy: -388.860
where: short stacking energy: -174.576
Base-Backbone interact. energy: -0.002
local terms energy: -184.122189
where:
bonds (distance) C4'-P energy: -30.439
bonds (distance) P-C4' energy: -30.265
flat angles C4'-P-C4' energy: -34.487
flat angles P-C4'-P energy: -29.929
tors. eta vs tors. theta energy: -59.003
Dist. restrs. and SS energy: 5.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -566.191404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.191404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.213384 (E_RNA)
where:
Base-Base interactions energy: -384.016
where: short stacking energy: -173.791
Base-Backbone interact. energy: -0.002
local terms energy: -188.195873
where:
bonds (distance) C4'-P energy: -32.871
bonds (distance) P-C4' energy: -33.931
flat angles C4'-P-C4' energy: -40.536
flat angles P-C4'-P energy: -25.685
tors. eta vs tors. theta energy: -55.173
Dist. restrs. and SS energy: 6.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -539.968643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.968643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.757419 (E_RNA)
where:
Base-Base interactions energy: -376.197
where: short stacking energy: -164.641
Base-Backbone interact. energy: 1.930
local terms energy: -171.489508
where:
bonds (distance) C4'-P energy: -30.902
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -35.494
flat angles P-C4'-P energy: -24.367
tors. eta vs tors. theta energy: -49.721
Dist. restrs. and SS energy: 5.789 (S_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: 272
Temperature: 1.100000
Total energy: -480.551451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.551451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.525200 (E_RNA)
where:
Base-Base interactions energy: -317.765
where: short stacking energy: -139.875
Base-Backbone interact. energy: 0.561
local terms energy: -169.320260
where:
bonds (distance) C4'-P energy: -34.191
bonds (distance) P-C4' energy: -28.159
flat angles C4'-P-C4' energy: -39.210
flat angles P-C4'-P energy: -28.879
tors. eta vs tors. theta energy: -38.881
Dist. restrs. and SS energy: 5.974 (S_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: 272
Temperature: 1.150000
Total energy: -460.556420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.556420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.304406 (E_RNA)
where:
Base-Base interactions energy: -311.607
where: short stacking energy: -138.669
Base-Backbone interact. energy: -0.971
local terms energy: -153.726799
where:
bonds (distance) C4'-P energy: -32.516
bonds (distance) P-C4' energy: -22.538
flat angles C4'-P-C4' energy: -35.375
flat angles P-C4'-P energy: -26.397
tors. eta vs tors. theta energy: -36.900
Dist. restrs. and SS energy: 5.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -410.611903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.611903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.103986 (E_RNA)
where:
Base-Base interactions energy: -274.766
where: short stacking energy: -131.040
Base-Backbone interact. energy: -0.653
local terms energy: -141.684598
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -36.433
flat angles C4'-P-C4' energy: -34.129
flat angles P-C4'-P energy: -14.084
tors. eta vs tors. theta energy: -31.464
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -343.808184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.808184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.184080 (E_RNA)
where:
Base-Base interactions energy: -230.753
where: short stacking energy: -106.515
Base-Backbone interact. energy: -0.672
local terms energy: -118.759372
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -21.317
flat angles P-C4'-P energy: -16.876
tors. eta vs tors. theta energy: -26.651
Dist. restrs. and SS energy: 6.376 (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: 5
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -337.604363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.604363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.327502 (E_RNA)
where:
Base-Base interactions energy: -222.868
where: short stacking energy: -89.941
Base-Backbone interact. energy: 0.469
local terms energy: -123.173944
where:
bonds (distance) C4'-P energy: -33.071
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -26.172
flat angles P-C4'-P energy: -14.443
tors. eta vs tors. theta energy: -21.540
Dist. restrs. and SS energy: 7.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -198.690481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.690481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.110821 (E_RNA)
where:
Base-Base interactions energy: -105.624
where: short stacking energy: -64.824
Base-Backbone interact. energy: 0.849
local terms energy: -100.336102
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -33.650
flat angles C4'-P-C4' energy: -23.091
flat angles P-C4'-P energy: -14.148
tors. eta vs tors. theta energy: -3.634
Dist. restrs. and SS energy: 6.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -593.041708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.041708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.435239 (E_RNA)
where:
Base-Base interactions energy: -401.571
where: short stacking energy: -173.710
Base-Backbone interact. energy: -0.614
local terms energy: -197.249960
where:
bonds (distance) C4'-P energy: -36.801
bonds (distance) P-C4' energy: -37.337
flat angles C4'-P-C4' energy: -40.010
flat angles P-C4'-P energy: -27.335
tors. eta vs tors. theta energy: -55.766
Dist. restrs. and SS energy: 6.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -568.141450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.141450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.177113 (E_RNA)
where:
Base-Base interactions energy: -397.157
where: short stacking energy: -176.156
Base-Backbone interact. energy: -0.178
local terms energy: -177.263453
where:
bonds (distance) C4'-P energy: -33.025
bonds (distance) P-C4' energy: -30.364
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -59.644
Dist. restrs. and SS energy: 6.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -563.446179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.446179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.596385 (E_RNA)
where:
Base-Base interactions energy: -387.690
where: short stacking energy: -167.144
Base-Backbone interact. energy: -0.786
local terms energy: -181.120345
where:
bonds (distance) C4'-P energy: -34.413
bonds (distance) P-C4' energy: -29.239
flat angles C4'-P-C4' energy: -33.885
flat angles P-C4'-P energy: -26.616
tors. eta vs tors. theta energy: -56.968
Dist. restrs. and SS energy: 6.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -535.823567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.823567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.891131 (E_RNA)
where:
Base-Base interactions energy: -382.628
where: short stacking energy: -162.021
Base-Backbone interact. energy: -0.023
local terms energy: -160.430930
where:
bonds (distance) C4'-P energy: -35.732
bonds (distance) P-C4' energy: -20.644
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -51.316
Dist. restrs. and SS energy: 7.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -475.606166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.606166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.438002 (E_RNA)
where:
Base-Base interactions energy: -324.420
where: short stacking energy: -149.610
Base-Backbone interact. energy: -0.771
local terms energy: -155.246648
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -33.029
flat angles P-C4'-P energy: -24.927
tors. eta vs tors. theta energy: -43.192
Dist. restrs. and SS energy: 4.832 (S_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: 273
Temperature: 1.150000
Total energy: -461.188760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.188760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.684684 (E_RNA)
where:
Base-Base interactions energy: -315.402
where: short stacking energy: -130.539
Base-Backbone interact. energy: -0.217
local terms energy: -152.065853
where:
bonds (distance) C4'-P energy: -21.345
bonds (distance) P-C4' energy: -29.608
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -27.267
tors. eta vs tors. theta energy: -44.562
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -421.674339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.674339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.236238 (E_RNA)
where:
Base-Base interactions energy: -281.204
where: short stacking energy: -131.099
Base-Backbone interact. energy: -0.128
local terms energy: -145.904417
where:
bonds (distance) C4'-P energy: -25.638
bonds (distance) P-C4' energy: -34.931
flat angles C4'-P-C4' energy: -30.348
flat angles P-C4'-P energy: -18.314
tors. eta vs tors. theta energy: -36.674
Dist. restrs. and SS energy: 5.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -356.381262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.381262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.368626 (E_RNA)
where:
Base-Base interactions energy: -227.638
where: short stacking energy: -110.550
Base-Backbone interact. energy: -0.460
local terms energy: -134.270949
where:
bonds (distance) C4'-P energy: -26.618
bonds (distance) P-C4' energy: -33.210
flat angles C4'-P-C4' energy: -27.893
flat angles P-C4'-P energy: -20.337
tors. eta vs tors. theta energy: -26.212
Dist. restrs. and SS energy: 5.987 (S_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: 273
Temperature: 1.300000
Total energy: -316.064635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.064635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.631082 (E_RNA)
where:
Base-Base interactions energy: -201.398
where: short stacking energy: -97.881
Base-Backbone interact. energy: -1.071
local terms energy: -120.162038
where:
bonds (distance) C4'-P energy: -34.578
bonds (distance) P-C4' energy: -27.357
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -12.528
tors. eta vs tors. theta energy: -15.775
Dist. restrs. and SS energy: 6.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -150.847168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.847168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.918304 (E_RNA)
where:
Base-Base interactions energy: -66.448
where: short stacking energy: -32.610
Base-Backbone interact. energy: 0.358
local terms energy: -96.827740
where:
bonds (distance) C4'-P energy: -33.124
bonds (distance) P-C4' energy: -33.051
flat angles C4'-P-C4' energy: -20.882
flat angles P-C4'-P energy: -10.703
tors. eta vs tors. theta energy: 0.932
Dist. restrs. and SS energy: 12.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -579.029722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.029722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.794615 (E_RNA)
where:
Base-Base interactions energy: -394.426
where: short stacking energy: -176.165
Base-Backbone interact. energy: -0.370
local terms energy: -189.998391
where:
bonds (distance) C4'-P energy: -33.102
bonds (distance) P-C4' energy: -36.441
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -28.252
tors. eta vs tors. theta energy: -58.255
Dist. restrs. and SS energy: 5.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -568.550825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.550825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.496921 (E_RNA)
where:
Base-Base interactions energy: -391.403
where: short stacking energy: -177.990
Base-Backbone interact. energy: -0.811
local terms energy: -182.622115
where:
bonds (distance) C4'-P energy: -32.462
bonds (distance) P-C4' energy: -28.612
flat angles C4'-P-C4' energy: -39.512
flat angles P-C4'-P energy: -25.188
tors. eta vs tors. theta energy: -56.848
Dist. restrs. and SS energy: 5.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -560.519100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.519100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.567528 (E_RNA)
where:
Base-Base interactions energy: -391.043
where: short stacking energy: -165.708
Base-Backbone interact. energy: -0.701
local terms energy: -174.823347
where:
bonds (distance) C4'-P energy: -31.522
bonds (distance) P-C4' energy: -34.304
flat angles C4'-P-C4' energy: -37.546
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -50.706
Dist. restrs. and SS energy: 6.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -535.826215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.826215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.879101 (E_RNA)
where:
Base-Base interactions energy: -368.319
where: short stacking energy: -148.125
Base-Backbone interact. energy: 1.744
local terms energy: -174.304102
where:
bonds (distance) C4'-P energy: -30.797
bonds (distance) P-C4' energy: -36.280
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -52.560
Dist. restrs. and SS energy: 5.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -466.193448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.193448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.004113 (E_RNA)
where:
Base-Base interactions energy: -315.289
where: short stacking energy: -152.518
Base-Backbone interact. energy: -0.683
local terms energy: -157.032075
where:
bonds (distance) C4'-P energy: -31.324
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -19.490
tors. eta vs tors. theta energy: -45.668
Dist. restrs. and SS energy: 6.811 (S_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: 274
Temperature: 1.150000
Total energy: -479.943418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.943418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.657485 (E_RNA)
where:
Base-Base interactions energy: -342.242
where: short stacking energy: -134.964
Base-Backbone interact. energy: -0.343
local terms energy: -144.071751
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -31.766
flat angles P-C4'-P energy: -19.407
tors. eta vs tors. theta energy: -47.474
Dist. restrs. and SS energy: 6.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -429.798556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.798556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.440311 (E_RNA)
where:
Base-Base interactions energy: -276.463
where: short stacking energy: -137.955
Base-Backbone interact. energy: -0.883
local terms energy: -157.094998
where:
bonds (distance) C4'-P energy: -32.022
bonds (distance) P-C4' energy: -31.767
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -20.561
tors. eta vs tors. theta energy: -41.343
Dist. restrs. and SS energy: 4.642 (S_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: 274
Temperature: 1.250000
Total energy: -367.805408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.805408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.574341 (E_RNA)
where:
Base-Base interactions energy: -237.500
where: short stacking energy: -110.286
Base-Backbone interact. energy: -0.485
local terms energy: -136.588687
where:
bonds (distance) C4'-P energy: -38.463
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -21.500
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -26.036
Dist. restrs. and SS energy: 6.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -324.291181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.291181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.042112 (E_RNA)
where:
Base-Base interactions energy: -221.310
where: short stacking energy: -103.881
Base-Backbone interact. energy: -1.106
local terms energy: -107.626100
where:
bonds (distance) C4'-P energy: -9.076
bonds (distance) P-C4' energy: -31.869
flat angles C4'-P-C4' energy: -30.163
flat angles P-C4'-P energy: -7.785
tors. eta vs tors. theta energy: -28.734
Dist. restrs. and SS energy: 5.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -185.207289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.207289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.817792 (E_RNA)
where:
Base-Base interactions energy: -104.984
where: short stacking energy: -43.694
Base-Backbone interact. energy: 6.243
local terms energy: -97.077282
where:
bonds (distance) C4'-P energy: -32.337
bonds (distance) P-C4' energy: -26.769
flat angles C4'-P-C4' energy: -28.558
flat angles P-C4'-P energy: -13.100
tors. eta vs tors. theta energy: 3.687
Dist. restrs. and SS energy: 10.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -586.467668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.467668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.510961 (E_RNA)
where:
Base-Base interactions energy: -400.963
where: short stacking energy: -168.316
Base-Backbone interact. energy: -0.369
local terms energy: -190.178990
where:
bonds (distance) C4'-P energy: -31.921
bonds (distance) P-C4' energy: -35.670
flat angles C4'-P-C4' energy: -36.616
flat angles P-C4'-P energy: -29.345
tors. eta vs tors. theta energy: -56.628
Dist. restrs. and SS energy: 5.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -569.050356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.050356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.232395 (E_RNA)
where:
Base-Base interactions energy: -392.573
where: short stacking energy: -174.847
Base-Backbone interact. energy: 0.378
local terms energy: -182.153923
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -36.061
flat angles C4'-P-C4' energy: -38.299
flat angles P-C4'-P energy: -27.123
tors. eta vs tors. theta energy: -55.768
Dist. restrs. and SS energy: 5.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -555.007043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.007043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.698208 (E_RNA)
where:
Base-Base interactions energy: -379.384
where: short stacking energy: -168.803
Base-Backbone interact. energy: -0.118
local terms energy: -182.196255
where:
bonds (distance) C4'-P energy: -35.725
bonds (distance) P-C4' energy: -29.941
flat angles C4'-P-C4' energy: -34.129
flat angles P-C4'-P energy: -24.045
tors. eta vs tors. theta energy: -58.356
Dist. restrs. and SS energy: 6.691 (S_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: 275
Temperature: 1.050000
Total energy: -519.153016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.153016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.902112 (E_RNA)
where:
Base-Base interactions energy: -361.251
where: short stacking energy: -148.116
Base-Backbone interact. energy: -0.431
local terms energy: -165.046183
where:
bonds (distance) C4'-P energy: -25.483
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -38.253
flat angles P-C4'-P energy: -24.926
tors. eta vs tors. theta energy: -48.410
Dist. restrs. and SS energy: 6.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -464.691451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.691451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.978486 (E_RNA)
where:
Base-Base interactions energy: -308.003
where: short stacking energy: -144.336
Base-Backbone interact. energy: -0.095
local terms energy: -161.880316
where:
bonds (distance) C4'-P energy: -29.220
bonds (distance) P-C4' energy: -32.793
flat angles C4'-P-C4' energy: -29.901
flat angles P-C4'-P energy: -24.179
tors. eta vs tors. theta energy: -45.786
Dist. restrs. and SS energy: 5.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -466.320795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.320795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.685149 (E_RNA)
where:
Base-Base interactions energy: -324.321
where: short stacking energy: -137.851
Base-Backbone interact. energy: 3.311
local terms energy: -150.674946
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -37.424
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -18.986
tors. eta vs tors. theta energy: -35.440
Dist. restrs. and SS energy: 5.364 (S_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: 275
Temperature: 1.200000
Total energy: -428.251302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.251302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.027124 (E_RNA)
where:
Base-Base interactions energy: -286.867
where: short stacking energy: -130.795
Base-Backbone interact. energy: -0.514
local terms energy: -147.645574
where:
bonds (distance) C4'-P energy: -28.858
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -35.691
Dist. restrs. and SS energy: 6.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -366.656996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.656996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.865634 (E_RNA)
where:
Base-Base interactions energy: -238.745
where: short stacking energy: -117.602
Base-Backbone interact. energy: -0.961
local terms energy: -133.160137
where:
bonds (distance) C4'-P energy: -24.132
bonds (distance) P-C4' energy: -32.268
flat angles C4'-P-C4' energy: -26.214
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -34.729
Dist. restrs. and SS energy: 6.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -324.032309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.032309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.297903 (E_RNA)
where:
Base-Base interactions energy: -213.701
where: short stacking energy: -102.067
Base-Backbone interact. energy: -0.853
local terms energy: -114.743498
where:
bonds (distance) C4'-P energy: -23.490
bonds (distance) P-C4' energy: -24.729
flat angles C4'-P-C4' energy: -26.141
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -23.083
Dist. restrs. and SS energy: 5.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -185.560005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.560005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.352269 (E_RNA)
where:
Base-Base interactions energy: -96.211
where: short stacking energy: -51.244
Base-Backbone interact. energy: -0.745
local terms energy: -98.395781
where:
bonds (distance) C4'-P energy: -30.593
bonds (distance) P-C4' energy: -24.813
flat angles C4'-P-C4' energy: -25.014
flat angles P-C4'-P energy: -16.525
tors. eta vs tors. theta energy: -1.450
Dist. restrs. and SS energy: 9.792 (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: 276
Temperature: 0.900000
Total energy: -572.105751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.105751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.372394 (E_RNA)
where:
Base-Base interactions energy: -392.261
where: short stacking energy: -164.699
Base-Backbone interact. energy: -0.045
local terms energy: -187.393795
where:
bonds (distance) C4'-P energy: -33.607
bonds (distance) P-C4' energy: -35.272
flat angles C4'-P-C4' energy: -40.200
flat angles P-C4'-P energy: -24.987
tors. eta vs tors. theta energy: -53.328
Dist. restrs. and SS energy: 6.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -570.890801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.890801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.904689 (E_RNA)
where:
Base-Base interactions energy: -394.042
where: short stacking energy: -172.965
Base-Backbone interact. energy: -0.481
local terms energy: -182.441691
where:
bonds (distance) C4'-P energy: -27.723
bonds (distance) P-C4' energy: -34.658
flat angles C4'-P-C4' energy: -36.889
flat angles P-C4'-P energy: -31.073
tors. eta vs tors. theta energy: -52.098
Dist. restrs. and SS energy: 6.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -551.056015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.056015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.683885 (E_RNA)
where:
Base-Base interactions energy: -381.589
where: short stacking energy: -164.500
Base-Backbone interact. energy: -0.008
local terms energy: -176.781418
where:
bonds (distance) C4'-P energy: -31.962
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -33.239
flat angles P-C4'-P energy: -29.589
tors. eta vs tors. theta energy: -52.873
Dist. restrs. and SS energy: 5.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -519.352704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.352704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.436182 (E_RNA)
where:
Base-Base interactions energy: -360.611
where: short stacking energy: -158.159
Base-Backbone interact. energy: -0.693
local terms energy: -165.132276
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -31.475
flat angles C4'-P-C4' energy: -33.704
flat angles P-C4'-P energy: -26.494
tors. eta vs tors. theta energy: -46.210
Dist. restrs. and SS energy: 7.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -472.360778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.360778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.517160 (E_RNA)
where:
Base-Base interactions energy: -318.042
where: short stacking energy: -142.355
Base-Backbone interact. energy: -0.742
local terms energy: -158.732681
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -35.510
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -20.518
tors. eta vs tors. theta energy: -42.841
Dist. restrs. and SS energy: 5.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -437.550458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.550458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.534792 (E_RNA)
where:
Base-Base interactions energy: -297.965
where: short stacking energy: -126.646
Base-Backbone interact. energy: -0.544
local terms energy: -144.025526
where:
bonds (distance) C4'-P energy: -19.948
bonds (distance) P-C4' energy: -30.669
flat angles C4'-P-C4' energy: -30.948
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -39.400
Dist. restrs. and SS energy: 4.984 (S_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: 276
Temperature: 1.200000
Total energy: -389.038087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.038087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.988099 (E_RNA)
where:
Base-Base interactions energy: -260.595
where: short stacking energy: -115.190
Base-Backbone interact. energy: -0.342
local terms energy: -134.051032
where:
bonds (distance) C4'-P energy: -26.587
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -17.876
tors. eta vs tors. theta energy: -33.157
Dist. restrs. and SS energy: 5.950 (S_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: 276
Temperature: 1.250000
Total energy: -358.766506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.766506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.830530 (E_RNA)
where:
Base-Base interactions energy: -227.561
where: short stacking energy: -116.092
Base-Backbone interact. energy: -0.115
local terms energy: -137.154803
where:
bonds (distance) C4'-P energy: -31.688
bonds (distance) P-C4' energy: -27.089
flat angles C4'-P-C4' energy: -30.355
flat angles P-C4'-P energy: -11.204
tors. eta vs tors. theta energy: -36.818
Dist. restrs. and SS energy: 6.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -382.991267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.991267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.425018 (E_RNA)
where:
Base-Base interactions energy: -254.017
where: short stacking energy: -103.598
Base-Backbone interact. energy: 0.379
local terms energy: -135.522250
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -26.049
Dist. restrs. and SS energy: 5.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -164.574320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.574320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.000418 (E_RNA)
where:
Base-Base interactions energy: -81.725
where: short stacking energy: -37.894
Base-Backbone interact. energy: -1.320
local terms energy: -89.955589
where:
bonds (distance) C4'-P energy: -34.905
bonds (distance) P-C4' energy: -31.544
flat angles C4'-P-C4' energy: -20.571
flat angles P-C4'-P energy: -6.946
tors. eta vs tors. theta energy: 4.009
Dist. restrs. and SS energy: 8.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -577.670792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.670792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.092150 (E_RNA)
where:
Base-Base interactions energy: -393.201
where: short stacking energy: -166.916
Base-Backbone interact. energy: -0.481
local terms energy: -190.409639
where:
bonds (distance) C4'-P energy: -38.109
bonds (distance) P-C4' energy: -36.208
flat angles C4'-P-C4' energy: -35.996
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -55.930
Dist. restrs. and SS energy: 6.421 (S_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: 277
Temperature: 0.950000
Total energy: -554.679266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.679266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.150731 (E_RNA)
where:
Base-Base interactions energy: -386.013
where: short stacking energy: -167.343
Base-Backbone interact. energy: -0.910
local terms energy: -174.764783
where:
bonds (distance) C4'-P energy: -23.253
bonds (distance) P-C4' energy: -40.177
flat angles C4'-P-C4' energy: -35.728
flat angles P-C4'-P energy: -29.617
tors. eta vs tors. theta energy: -45.989
Dist. restrs. and SS energy: 5.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -553.753830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.753830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.036303 (E_RNA)
where:
Base-Base interactions energy: -383.982
where: short stacking energy: -167.860
Base-Backbone interact. energy: -0.240
local terms energy: -175.344455
where:
bonds (distance) C4'-P energy: -35.418
bonds (distance) P-C4' energy: -34.273
flat angles C4'-P-C4' energy: -33.725
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -50.463
Dist. restrs. and SS energy: 5.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -531.049024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.049024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.691572 (E_RNA)
where:
Base-Base interactions energy: -371.890
where: short stacking energy: -160.952
Base-Backbone interact. energy: -0.508
local terms energy: -166.335348
where:
bonds (distance) C4'-P energy: -31.672
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -33.562
flat angles P-C4'-P energy: -27.677
tors. eta vs tors. theta energy: -45.210
Dist. restrs. and SS energy: 6.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -473.367326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.367326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.626290 (E_RNA)
where:
Base-Base interactions energy: -323.282
where: short stacking energy: -145.155
Base-Backbone interact. energy: -0.166
local terms energy: -155.178533
where:
bonds (distance) C4'-P energy: -34.205
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -35.651
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -41.866
Dist. restrs. and SS energy: 5.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -440.023508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.023508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.107895 (E_RNA)
where:
Base-Base interactions energy: -304.321
where: short stacking energy: -140.942
Base-Backbone interact. energy: -0.484
local terms energy: -142.284790
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -23.316
flat angles C4'-P-C4' energy: -34.820
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -41.840
Dist. restrs. and SS energy: 5.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -403.535366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.535366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.567227 (E_RNA)
where:
Base-Base interactions energy: -270.495
where: short stacking energy: -124.573
Base-Backbone interact. energy: -0.135
local terms energy: -139.937245
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -36.536
flat angles P-C4'-P energy: -13.075
tors. eta vs tors. theta energy: -32.264
Dist. restrs. and SS energy: 7.032 (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: 10
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -402.044099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.044099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.088676 (E_RNA)
where:
Base-Base interactions energy: -275.962
where: short stacking energy: -123.139
Base-Backbone interact. energy: -0.299
local terms energy: -132.827485
where:
bonds (distance) C4'-P energy: -26.627
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -32.092
flat angles P-C4'-P energy: -15.988
tors. eta vs tors. theta energy: -31.740
Dist. restrs. and SS energy: 7.045 (S_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: 277
Temperature: 1.300000
Total energy: -338.834826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.834826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.865337 (E_RNA)
where:
Base-Base interactions energy: -219.528
where: short stacking energy: -96.828
Base-Backbone interact. energy: -0.143
local terms energy: -124.194038
where:
bonds (distance) C4'-P energy: -21.039
bonds (distance) P-C4' energy: -34.011
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -14.347
tors. eta vs tors. theta energy: -23.030
Dist. restrs. and SS energy: 5.031 (S_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: 277
Temperature: 1.350000
Total energy: -159.000448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.000448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.869032 (E_RNA)
where:
Base-Base interactions energy: -88.037
where: short stacking energy: -47.930
Base-Backbone interact. energy: -1.131
local terms energy: -84.714074
where:
bonds (distance) C4'-P energy: -22.125
bonds (distance) P-C4' energy: -34.956
flat angles C4'-P-C4' energy: -13.952
flat angles P-C4'-P energy: -11.512
tors. eta vs tors. theta energy: -2.169
Dist. restrs. and SS energy: 14.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -577.372075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.372075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.954979 (E_RNA)
where:
Base-Base interactions energy: -402.531
where: short stacking energy: -170.033
Base-Backbone interact. energy: -0.074
local terms energy: -180.512406
where:
bonds (distance) C4'-P energy: -28.968
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -40.623
flat angles P-C4'-P energy: -26.880
tors. eta vs tors. theta energy: -54.338
Dist. restrs. and SS energy: 5.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -582.652626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.652626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.630974 (E_RNA)
where:
Base-Base interactions energy: -393.060
where: short stacking energy: -170.757
Base-Backbone interact. energy: -0.006
local terms energy: -194.935439
where:
bonds (distance) C4'-P energy: -33.200
bonds (distance) P-C4' energy: -33.870
flat angles C4'-P-C4' energy: -39.154
flat angles P-C4'-P energy: -30.958
tors. eta vs tors. theta energy: -57.754
Dist. restrs. and SS energy: 4.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -545.350664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.350664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.167208 (E_RNA)
where:
Base-Base interactions energy: -385.360
where: short stacking energy: -162.411
Base-Backbone interact. energy: -0.232
local terms energy: -165.574659
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -29.651
flat angles C4'-P-C4' energy: -35.275
flat angles P-C4'-P energy: -24.417
tors. eta vs tors. theta energy: -46.472
Dist. restrs. and SS energy: 5.817 (S_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: 278
Temperature: 1.050000
Total energy: -521.633022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.633022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.937398 (E_RNA)
where:
Base-Base interactions energy: -364.500
where: short stacking energy: -161.482
Base-Backbone interact. energy: -0.489
local terms energy: -161.947771
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -34.220
flat angles C4'-P-C4' energy: -37.812
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -42.257
Dist. restrs. and SS energy: 5.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -450.654695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.654695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.113626 (E_RNA)
where:
Base-Base interactions energy: -295.912
where: short stacking energy: -140.158
Base-Backbone interact. energy: -0.671
local terms energy: -160.530885
where:
bonds (distance) C4'-P energy: -32.002
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -27.607
tors. eta vs tors. theta energy: -41.706
Dist. restrs. and SS energy: 6.459 (S_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: 278
Temperature: 1.150000
Total energy: -423.919049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.919049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.153607 (E_RNA)
where:
Base-Base interactions energy: -282.369
where: short stacking energy: -111.294
Base-Backbone interact. energy: 2.613
local terms energy: -149.398349
where:
bonds (distance) C4'-P energy: -31.144
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -35.361
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -30.032
Dist. restrs. and SS energy: 5.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -400.516932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.516932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.005466 (E_RNA)
where:
Base-Base interactions energy: -261.352
where: short stacking energy: -115.405
Base-Backbone interact. energy: -0.442
local terms energy: -146.388855
where:
bonds (distance) C4'-P energy: -31.452
bonds (distance) P-C4' energy: -23.902
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -25.777
tors. eta vs tors. theta energy: -33.558
Dist. restrs. and SS energy: 7.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -399.714006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.714006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.616298 (E_RNA)
where:
Base-Base interactions energy: -272.711
where: short stacking energy: -116.459
Base-Backbone interact. energy: 0.604
local terms energy: -133.509107
where:
bonds (distance) C4'-P energy: -34.564
bonds (distance) P-C4' energy: -27.300
flat angles C4'-P-C4' energy: -20.228
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -31.119
Dist. restrs. and SS energy: 5.902 (S_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: 278
Temperature: 1.300000
Total energy: -315.482890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.482890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.879298 (E_RNA)
where:
Base-Base interactions energy: -194.128
where: short stacking energy: -92.567
Base-Backbone interact. energy: 0.934
local terms energy: -128.685520
where:
bonds (distance) C4'-P energy: -27.437
bonds (distance) P-C4' energy: -21.678
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -23.915
Dist. restrs. and SS energy: 6.396 (S_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: 278
Temperature: 1.350000
Total energy: -178.582315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.582315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.121675 (E_RNA)
where:
Base-Base interactions energy: -74.176
where: short stacking energy: -53.501
Base-Backbone interact. energy: -0.750
local terms energy: -113.195983
where:
bonds (distance) C4'-P energy: -30.768
bonds (distance) P-C4' energy: -29.840
flat angles C4'-P-C4' energy: -28.119
flat angles P-C4'-P energy: -19.886
tors. eta vs tors. theta energy: -4.583
Dist. restrs. and SS energy: 9.539 (S_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: 279
Temperature: 0.900000
Total energy: -561.916813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.916813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.152310 (E_RNA)
where:
Base-Base interactions energy: -387.411
where: short stacking energy: -162.884
Base-Backbone interact. energy: 0.175
local terms energy: -181.916637
where:
bonds (distance) C4'-P energy: -38.424
bonds (distance) P-C4' energy: -37.164
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -49.572
Dist. restrs. and SS energy: 7.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -575.321188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.321188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.774430 (E_RNA)
where:
Base-Base interactions energy: -408.773
where: short stacking energy: -174.626
Base-Backbone interact. energy: -0.033
local terms energy: -171.967869
where:
bonds (distance) C4'-P energy: -23.271
bonds (distance) P-C4' energy: -38.989
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -54.917
Dist. restrs. and SS energy: 5.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -543.330053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.330053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.225420 (E_RNA)
where:
Base-Base interactions energy: -378.648
where: short stacking energy: -168.283
Base-Backbone interact. energy: -0.350
local terms energy: -170.227659
where:
bonds (distance) C4'-P energy: -31.431
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -35.076
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -52.457
Dist. restrs. and SS energy: 5.895 (S_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: 279
Temperature: 1.050000
Total energy: -513.422628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.422628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.092843 (E_RNA)
where:
Base-Base interactions energy: -358.306
where: short stacking energy: -155.085
Base-Backbone interact. energy: -0.054
local terms energy: -162.104729
where:
bonds (distance) C4'-P energy: -28.939
bonds (distance) P-C4' energy: -31.923
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -45.373
Dist. restrs. and SS energy: 6.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -467.412113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.412113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.043144 (E_RNA)
where:
Base-Base interactions energy: -328.613
where: short stacking energy: -146.113
Base-Backbone interact. energy: -0.005
local terms energy: -144.425451
where:
bonds (distance) C4'-P energy: -24.755
bonds (distance) P-C4' energy: -32.143
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -34.883
Dist. restrs. and SS energy: 5.631 (S_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: 279
Temperature: 1.150000
Total energy: -439.931347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.931347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.649152 (E_RNA)
where:
Base-Base interactions energy: -303.920
where: short stacking energy: -136.764
Base-Backbone interact. energy: -0.212
local terms energy: -141.517475
where:
bonds (distance) C4'-P energy: -29.205
bonds (distance) P-C4' energy: -25.030
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -21.435
tors. eta vs tors. theta energy: -33.987
Dist. restrs. and SS energy: 5.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -392.999592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.999592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.020372 (E_RNA)
where:
Base-Base interactions energy: -269.705
where: short stacking energy: -115.437
Base-Backbone interact. energy: -0.862
local terms energy: -128.453137
where:
bonds (distance) C4'-P energy: -23.497
bonds (distance) P-C4' energy: -27.188
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -29.482
Dist. restrs. and SS energy: 6.021 (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: 10
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -408.060862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.060862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.288756 (E_RNA)
where:
Base-Base interactions energy: -270.964
where: short stacking energy: -119.875
Base-Backbone interact. energy: 0.882
local terms energy: -143.206906
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -22.236
flat angles C4'-P-C4' energy: -34.042
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -36.896
Dist. restrs. and SS energy: 5.228 (S_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: 279
Temperature: 1.300000
Total energy: -303.919154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.919154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.961152 (E_RNA)
where:
Base-Base interactions energy: -206.350
where: short stacking energy: -91.689
Base-Backbone interact. energy: -0.987
local terms energy: -105.624652
where:
bonds (distance) C4'-P energy: -21.648
bonds (distance) P-C4' energy: -30.305
flat angles C4'-P-C4' energy: -19.169
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -11.809
Dist. restrs. and SS energy: 9.042 (S_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: 279
Temperature: 1.350000
Total energy: -204.468999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.468999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.578349 (E_RNA)
where:
Base-Base interactions energy: -110.995
where: short stacking energy: -65.525
Base-Backbone interact. energy: 0.600
local terms energy: -104.183198
where:
bonds (distance) C4'-P energy: -26.744
bonds (distance) P-C4' energy: -31.651
flat angles C4'-P-C4' energy: -25.138
flat angles P-C4'-P energy: -9.731
tors. eta vs tors. theta energy: -10.919
Dist. restrs. and SS energy: 10.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -579.598820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.598820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.273081 (E_RNA)
where:
Base-Base interactions energy: -394.706
where: short stacking energy: -170.426
Base-Backbone interact. energy: -1.170
local terms energy: -189.397146
where:
bonds (distance) C4'-P energy: -30.437
bonds (distance) P-C4' energy: -34.691
flat angles C4'-P-C4' energy: -36.181
flat angles P-C4'-P energy: -29.688
tors. eta vs tors. theta energy: -58.400
Dist. restrs. and SS energy: 5.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -554.591295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.591295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.831655 (E_RNA)
where:
Base-Base interactions energy: -367.646
where: short stacking energy: -162.637
Base-Backbone interact. energy: -1.859
local terms energy: -190.326020
where:
bonds (distance) C4'-P energy: -34.322
bonds (distance) P-C4' energy: -35.657
flat angles C4'-P-C4' energy: -35.271
flat angles P-C4'-P energy: -29.697
tors. eta vs tors. theta energy: -55.379
Dist. restrs. and SS energy: 5.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -559.304173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.304173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.810437 (E_RNA)
where:
Base-Base interactions energy: -390.548
where: short stacking energy: -163.396
Base-Backbone interact. energy: -0.201
local terms energy: -174.061030
where:
bonds (distance) C4'-P energy: -32.999
bonds (distance) P-C4' energy: -37.004
flat angles C4'-P-C4' energy: -31.065
flat angles P-C4'-P energy: -25.076
tors. eta vs tors. theta energy: -47.917
Dist. restrs. and SS energy: 5.506 (S_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: 280
Temperature: 1.050000
Total energy: -513.641136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.641136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.100494 (E_RNA)
where:
Base-Base interactions energy: -361.057
where: short stacking energy: -160.961
Base-Backbone interact. energy: -0.438
local terms energy: -157.606001
where:
bonds (distance) C4'-P energy: -26.613
bonds (distance) P-C4' energy: -29.250
flat angles C4'-P-C4' energy: -38.604
flat angles P-C4'-P energy: -14.794
tors. eta vs tors. theta energy: -48.345
Dist. restrs. and SS energy: 5.459 (S_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: 280
Temperature: 1.100000
Total energy: -448.958255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.958255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.704390 (E_RNA)
where:
Base-Base interactions energy: -296.494
where: short stacking energy: -130.593
Base-Backbone interact. energy: -0.333
local terms energy: -156.877652
where:
bonds (distance) C4'-P energy: -30.110
bonds (distance) P-C4' energy: -27.575
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -42.321
Dist. restrs. and SS energy: 4.746 (S_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: 280
Temperature: 1.150000
Total energy: -448.295346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.295346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.798328 (E_RNA)
where:
Base-Base interactions energy: -291.914
where: short stacking energy: -141.614
Base-Backbone interact. energy: -0.182
local terms energy: -163.702262
where:
bonds (distance) C4'-P energy: -34.986
bonds (distance) P-C4' energy: -34.443
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -42.120
Dist. restrs. and SS energy: 7.503 (S_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: 280
Temperature: 1.200000
Total energy: -398.592290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.592290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.200373 (E_RNA)
where:
Base-Base interactions energy: -273.896
where: short stacking energy: -117.234
Base-Backbone interact. energy: -0.609
local terms energy: -128.695053
where:
bonds (distance) C4'-P energy: -21.181
bonds (distance) P-C4' energy: -24.576
flat angles C4'-P-C4' energy: -36.296
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -22.211
Dist. restrs. and SS energy: 4.608 (S_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: 280
Temperature: 1.250000
Total energy: -390.517549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.517549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.167826 (E_RNA)
where:
Base-Base interactions energy: -254.263
where: short stacking energy: -114.332
Base-Backbone interact. energy: -1.100
local terms energy: -140.805103
where:
bonds (distance) C4'-P energy: -31.484
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -19.920
tors. eta vs tors. theta energy: -35.390
Dist. restrs. and SS energy: 5.650 (S_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: 280
Temperature: 1.300000
Total energy: -327.570019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.570019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.382655 (E_RNA)
where:
Base-Base interactions energy: -215.858
where: short stacking energy: -96.927
Base-Backbone interact. energy: 1.089
local terms energy: -119.613760
where:
bonds (distance) C4'-P energy: -16.022
bonds (distance) P-C4' energy: -27.379
flat angles C4'-P-C4' energy: -31.904
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -24.955
Dist. restrs. and SS energy: 6.813 (S_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: 280
Temperature: 1.350000
Total energy: -179.092955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.092955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.986149 (E_RNA)
where:
Base-Base interactions energy: -77.198
where: short stacking energy: -43.735
Base-Backbone interact. energy: -0.483
local terms energy: -112.099192
where:
bonds (distance) C4'-P energy: -34.118
bonds (distance) P-C4' energy: -33.593
flat angles C4'-P-C4' energy: -24.666
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -5.511
Dist. restrs. and SS energy: 9.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -579.973876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.973876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.106513 (E_RNA)
where:
Base-Base interactions energy: -393.999
where: short stacking energy: -169.438
Base-Backbone interact. energy: -0.038
local terms energy: -191.069839
where:
bonds (distance) C4'-P energy: -35.474
bonds (distance) P-C4' energy: -35.363
flat angles C4'-P-C4' energy: -40.577
flat angles P-C4'-P energy: -24.670
tors. eta vs tors. theta energy: -54.986
Dist. restrs. and SS energy: 5.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -562.662411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.662411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.439295 (E_RNA)
where:
Base-Base interactions energy: -376.145
where: short stacking energy: -159.525
Base-Backbone interact. energy: -0.670
local terms energy: -191.971133
where:
bonds (distance) C4'-P energy: -33.230
bonds (distance) P-C4' energy: -39.049
flat angles C4'-P-C4' energy: -35.104
flat angles P-C4'-P energy: -28.974
tors. eta vs tors. theta energy: -55.615
Dist. restrs. and SS energy: 5.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -562.859793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.859793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.440530 (E_RNA)
where:
Base-Base interactions energy: -384.808
where: short stacking energy: -173.156
Base-Backbone interact. energy: -0.445
local terms energy: -183.188022
where:
bonds (distance) C4'-P energy: -29.770
bonds (distance) P-C4' energy: -36.134
flat angles C4'-P-C4' energy: -38.681
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -57.720
Dist. restrs. and SS energy: 5.581 (S_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: 281
Temperature: 1.050000
Total energy: -544.648794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.648794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.425720 (E_RNA)
where:
Base-Base interactions energy: -391.221
where: short stacking energy: -157.769
Base-Backbone interact. energy: -0.293
local terms energy: -157.911722
where:
bonds (distance) C4'-P energy: -30.438
bonds (distance) P-C4' energy: -29.498
flat angles C4'-P-C4' energy: -31.438
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -50.674
Dist. restrs. and SS energy: 4.777 (S_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: 281
Temperature: 1.100000
Total energy: -452.067043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.067043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.157816 (E_RNA)
where:
Base-Base interactions energy: -307.207
where: short stacking energy: -145.423
Base-Backbone interact. energy: 0.504
local terms energy: -152.454777
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -33.368
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -20.535
tors. eta vs tors. theta energy: -43.329
Dist. restrs. and SS energy: 7.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -442.864557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.864557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.296174 (E_RNA)
where:
Base-Base interactions energy: -289.957
where: short stacking energy: -135.930
Base-Backbone interact. energy: -0.332
local terms energy: -159.007084
where:
bonds (distance) C4'-P energy: -29.739
bonds (distance) P-C4' energy: -35.997
flat angles C4'-P-C4' energy: -32.236
flat angles P-C4'-P energy: -16.692
tors. eta vs tors. theta energy: -44.343
Dist. restrs. and SS energy: 6.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -357.058099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.058099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.002831 (E_RNA)
where:
Base-Base interactions energy: -255.971
where: short stacking energy: -91.119
Base-Backbone interact. energy: 1.167
local terms energy: -108.199457
where:
bonds (distance) C4'-P energy: -23.751
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -28.981
flat angles P-C4'-P energy: -11.436
tors. eta vs tors. theta energy: -14.761
Dist. restrs. and SS energy: 5.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -345.707289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.707289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.260538 (E_RNA)
where:
Base-Base interactions energy: -242.547
where: short stacking energy: -106.628
Base-Backbone interact. energy: -0.456
local terms energy: -108.257362
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -21.888
flat angles C4'-P-C4' energy: -19.044
flat angles P-C4'-P energy: -15.636
tors. eta vs tors. theta energy: -26.410
Dist. restrs. and SS energy: 5.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -376.862896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.862896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.023764 (E_RNA)
where:
Base-Base interactions energy: -239.168
where: short stacking energy: -106.642
Base-Backbone interact. energy: -0.198
local terms energy: -143.658049
where:
bonds (distance) C4'-P energy: -23.452
bonds (distance) P-C4' energy: -27.001
flat angles C4'-P-C4' energy: -35.120
flat angles P-C4'-P energy: -28.812
tors. eta vs tors. theta energy: -29.274
Dist. restrs. and SS energy: 6.161 (S_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: 281
Temperature: 1.350000
Total energy: -148.085013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.085013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.640942 (E_RNA)
where:
Base-Base interactions energy: -82.288
where: short stacking energy: -48.740
Base-Backbone interact. energy: 3.302
local terms energy: -75.655485
where:
bonds (distance) C4'-P energy: -27.879
bonds (distance) P-C4' energy: -24.591
flat angles C4'-P-C4' energy: -11.983
flat angles P-C4'-P energy: -11.140
tors. eta vs tors. theta energy: -0.062
Dist. restrs. and SS energy: 6.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -586.694251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.694251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.558879 (E_RNA)
where:
Base-Base interactions energy: -404.670
where: short stacking energy: -184.012
Base-Backbone interact. energy: -0.820
local terms energy: -186.069006
where:
bonds (distance) C4'-P energy: -33.154
bonds (distance) P-C4' energy: -35.648
flat angles C4'-P-C4' energy: -35.654
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -57.764
Dist. restrs. and SS energy: 4.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -566.958575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.958575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.091897 (E_RNA)
where:
Base-Base interactions energy: -388.179
where: short stacking energy: -170.428
Base-Backbone interact. energy: -0.279
local terms energy: -184.633839
where:
bonds (distance) C4'-P energy: -30.625
bonds (distance) P-C4' energy: -40.746
flat angles C4'-P-C4' energy: -33.081
flat angles P-C4'-P energy: -24.985
tors. eta vs tors. theta energy: -55.197
Dist. restrs. and SS energy: 6.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -547.572235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.572235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.294156 (E_RNA)
where:
Base-Base interactions energy: -378.826
where: short stacking energy: -156.592
Base-Backbone interact. energy: -0.520
local terms energy: -173.948678
where:
bonds (distance) C4'-P energy: -27.760
bonds (distance) P-C4' energy: -37.105
flat angles C4'-P-C4' energy: -36.028
flat angles P-C4'-P energy: -27.624
tors. eta vs tors. theta energy: -45.432
Dist. restrs. and SS energy: 5.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -543.252367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.252367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.252420 (E_RNA)
where:
Base-Base interactions energy: -378.275
where: short stacking energy: -149.926
Base-Backbone interact. energy: -0.271
local terms energy: -171.706259
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -34.550
flat angles C4'-P-C4' energy: -35.037
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -49.818
Dist. restrs. and SS energy: 7.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -480.188221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.188221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.627974 (E_RNA)
where:
Base-Base interactions energy: -304.335
where: short stacking energy: -159.888
Base-Backbone interact. energy: -0.673
local terms energy: -180.619566
where:
bonds (distance) C4'-P energy: -36.290
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -36.070
flat angles P-C4'-P energy: -28.370
tors. eta vs tors. theta energy: -50.575
Dist. restrs. and SS energy: 5.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -424.611399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.611399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.613206 (E_RNA)
where:
Base-Base interactions energy: -280.595
where: short stacking energy: -133.908
Base-Backbone interact. energy: -0.612
local terms energy: -150.832554
where:
bonds (distance) C4'-P energy: -33.368
bonds (distance) P-C4' energy: -30.111
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -19.014
tors. eta vs tors. theta energy: -38.084
Dist. restrs. and SS energy: 6.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -337.363908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.363908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.693974 (E_RNA)
where:
Base-Base interactions energy: -223.433
where: short stacking energy: -89.293
Base-Backbone interact. energy: -1.107
local terms energy: -119.154843
where:
bonds (distance) C4'-P energy: -33.467
bonds (distance) P-C4' energy: -16.150
flat angles C4'-P-C4' energy: -34.162
flat angles P-C4'-P energy: -13.564
tors. eta vs tors. theta energy: -21.812
Dist. restrs. and SS energy: 6.330 (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: 5
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -370.470898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.470898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.693359 (E_RNA)
where:
Base-Base interactions energy: -246.502
where: short stacking energy: -108.460
Base-Backbone interact. energy: -0.291
local terms energy: -130.900360
where:
bonds (distance) C4'-P energy: -30.627
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -24.817
flat angles P-C4'-P energy: -15.357
tors. eta vs tors. theta energy: -33.100
Dist. restrs. and SS energy: 7.222 (S_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: 282
Temperature: 1.300000
Total energy: -311.119430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.119430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.031466 (E_RNA)
where:
Base-Base interactions energy: -186.295
where: short stacking energy: -92.859
Base-Backbone interact. energy: -2.001
local terms energy: -128.734893
where:
bonds (distance) C4'-P energy: -29.963
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -27.998
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -19.724
Dist. restrs. and SS energy: 5.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -185.396779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.396779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.038045 (E_RNA)
where:
Base-Base interactions energy: -85.739
where: short stacking energy: -65.832
Base-Backbone interact. energy: -1.991
local terms energy: -106.308575
where:
bonds (distance) C4'-P energy: -27.997
bonds (distance) P-C4' energy: -33.005
flat angles C4'-P-C4' energy: -25.194
flat angles P-C4'-P energy: -9.319
tors. eta vs tors. theta energy: -10.794
Dist. restrs. and SS energy: 8.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -574.359628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.359628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.145148 (E_RNA)
where:
Base-Base interactions energy: -382.936
where: short stacking energy: -171.390
Base-Backbone interact. energy: -0.447
local terms energy: -198.762492
where:
bonds (distance) C4'-P energy: -35.956
bonds (distance) P-C4' energy: -33.908
flat angles C4'-P-C4' energy: -41.769
flat angles P-C4'-P energy: -28.356
tors. eta vs tors. theta energy: -58.774
Dist. restrs. and SS energy: 7.786 (S_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: 283
Temperature: 0.950000
Total energy: -577.753566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.753566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.503555 (E_RNA)
where:
Base-Base interactions energy: -401.125
where: short stacking energy: -175.833
Base-Backbone interact. energy: -0.763
local terms energy: -181.615086
where:
bonds (distance) C4'-P energy: -30.264
bonds (distance) P-C4' energy: -31.817
flat angles C4'-P-C4' energy: -34.444
flat angles P-C4'-P energy: -29.291
tors. eta vs tors. theta energy: -55.799
Dist. restrs. and SS energy: 5.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -542.231274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.231274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.741257 (E_RNA)
where:
Base-Base interactions energy: -367.225
where: short stacking energy: -155.044
Base-Backbone interact. energy: -0.082
local terms energy: -180.434254
where:
bonds (distance) C4'-P energy: -28.704
bonds (distance) P-C4' energy: -36.365
flat angles C4'-P-C4' energy: -39.086
flat angles P-C4'-P energy: -23.767
tors. eta vs tors. theta energy: -52.512
Dist. restrs. and SS energy: 5.510 (S_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: 283
Temperature: 1.050000
Total energy: -540.748259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.748259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.402643 (E_RNA)
where:
Base-Base interactions energy: -383.397
where: short stacking energy: -168.744
Base-Backbone interact. energy: -0.230
local terms energy: -163.171873
where:
bonds (distance) C4'-P energy: -37.406
bonds (distance) P-C4' energy: -27.745
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -14.978
tors. eta vs tors. theta energy: -54.384
Dist. restrs. and SS energy: 5.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -467.199692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.199692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.197743 (E_RNA)
where:
Base-Base interactions energy: -302.492
where: short stacking energy: -142.602
Base-Backbone interact. energy: 0.373
local terms energy: -172.078885
where:
bonds (distance) C4'-P energy: -34.298
bonds (distance) P-C4' energy: -28.795
flat angles C4'-P-C4' energy: -38.458
flat angles P-C4'-P energy: -24.640
tors. eta vs tors. theta energy: -45.888
Dist. restrs. and SS energy: 6.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -412.282702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.282702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.751580 (E_RNA)
where:
Base-Base interactions energy: -269.880
where: short stacking energy: -118.172
Base-Backbone interact. energy: 1.823
local terms energy: -151.694838
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -37.935
flat angles C4'-P-C4' energy: -28.599
flat angles P-C4'-P energy: -25.990
tors. eta vs tors. theta energy: -34.596
Dist. restrs. and SS energy: 7.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -329.407875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.407875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.426561 (E_RNA)
where:
Base-Base interactions energy: -213.650
where: short stacking energy: -100.733
Base-Backbone interact. energy: -0.217
local terms energy: -122.559294
where:
bonds (distance) C4'-P energy: -23.625
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -25.991
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -26.029
Dist. restrs. and SS energy: 7.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -362.675068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.675068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.737222 (E_RNA)
where:
Base-Base interactions energy: -242.201
where: short stacking energy: -95.811
Base-Backbone interact. energy: -0.339
local terms energy: -126.197255
where:
bonds (distance) C4'-P energy: -32.280
bonds (distance) P-C4' energy: -36.351
flat angles C4'-P-C4' energy: -23.834
flat angles P-C4'-P energy: -17.355
tors. eta vs tors. theta energy: -16.377
Dist. restrs. and SS energy: 6.062 (S_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: 283
Temperature: 1.300000
Total energy: -308.266564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.266564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.360763 (E_RNA)
where:
Base-Base interactions energy: -201.317
where: short stacking energy: -98.546
Base-Backbone interact. energy: 1.581
local terms energy: -114.624947
where:
bonds (distance) C4'-P energy: -22.796
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -24.324
flat angles P-C4'-P energy: -15.771
tors. eta vs tors. theta energy: -21.567
Dist. restrs. and SS energy: 6.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -175.829983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.829983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.418730 (E_RNA)
where:
Base-Base interactions energy: -94.857
where: short stacking energy: -52.255
Base-Backbone interact. energy: -0.258
local terms energy: -89.304313
where:
bonds (distance) C4'-P energy: -21.434
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -24.814
flat angles P-C4'-P energy: -16.830
tors. eta vs tors. theta energy: 5.034
Dist. restrs. and SS energy: 8.589 (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: 6
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -585.835617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.835617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.329233 (E_RNA)
where:
Base-Base interactions energy: -394.898
where: short stacking energy: -183.795
Base-Backbone interact. energy: -0.003
local terms energy: -196.427892
where:
bonds (distance) C4'-P energy: -29.143
bonds (distance) P-C4' energy: -39.091
flat angles C4'-P-C4' energy: -38.726
flat angles P-C4'-P energy: -30.454
tors. eta vs tors. theta energy: -59.015
Dist. restrs. and SS energy: 5.494 (S_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: 284
Temperature: 0.950000
Total energy: -567.659519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.659519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.918130 (E_RNA)
where:
Base-Base interactions energy: -396.103
where: short stacking energy: -186.658
Base-Backbone interact. energy: -0.215
local terms energy: -177.599695
where:
bonds (distance) C4'-P energy: -33.095
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -38.821
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -56.127
Dist. restrs. and SS energy: 6.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -568.461977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.461977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.731912 (E_RNA)
where:
Base-Base interactions energy: -382.194
where: short stacking energy: -181.228
Base-Backbone interact. energy: -0.201
local terms energy: -192.337285
where:
bonds (distance) C4'-P energy: -31.054
bonds (distance) P-C4' energy: -28.996
flat angles C4'-P-C4' energy: -41.338
flat angles P-C4'-P energy: -32.396
tors. eta vs tors. theta energy: -58.554
Dist. restrs. and SS energy: 6.270 (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: 284
Temperature: 1.050000
Total energy: -527.316474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.316474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.453033 (E_RNA)
where:
Base-Base interactions energy: -365.446
where: short stacking energy: -159.008
Base-Backbone interact. energy: -0.184
local terms energy: -168.823748
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -32.832
flat angles C4'-P-C4' energy: -34.193
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -52.370
Dist. restrs. and SS energy: 7.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -468.056127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.056127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.788630 (E_RNA)
where:
Base-Base interactions energy: -306.317
where: short stacking energy: -131.895
Base-Backbone interact. energy: -0.576
local terms energy: -167.233183
where:
bonds (distance) C4'-P energy: -31.709
bonds (distance) P-C4' energy: -36.582
flat angles C4'-P-C4' energy: -36.431
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -42.427
Dist. restrs. and SS energy: 5.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -427.886632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.886632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.115637 (E_RNA)
where:
Base-Base interactions energy: -286.937
where: short stacking energy: -126.686
Base-Backbone interact. energy: 1.060
local terms energy: -147.238018
where:
bonds (distance) C4'-P energy: -30.013
bonds (distance) P-C4' energy: -32.409
flat angles C4'-P-C4' energy: -31.780
flat angles P-C4'-P energy: -17.923
tors. eta vs tors. theta energy: -35.113
Dist. restrs. and SS energy: 5.229 (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: 5
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -390.435040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.435040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.849298 (E_RNA)
where:
Base-Base interactions energy: -246.804
where: short stacking energy: -116.703
Base-Backbone interact. energy: -0.324
local terms energy: -149.721490
where:
bonds (distance) C4'-P energy: -36.814
bonds (distance) P-C4' energy: -31.450
flat angles C4'-P-C4' energy: -30.345
flat angles P-C4'-P energy: -13.585
tors. eta vs tors. theta energy: -37.527
Dist. restrs. and SS energy: 6.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -318.958069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.958069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.681094 (E_RNA)
where:
Base-Base interactions energy: -198.775
where: short stacking energy: -92.557
Base-Backbone interact. energy: 0.350
local terms energy: -135.255700
where:
bonds (distance) C4'-P energy: -25.361
bonds (distance) P-C4' energy: -32.470
flat angles C4'-P-C4' energy: -27.860
flat angles P-C4'-P energy: -24.889
tors. eta vs tors. theta energy: -24.676
Dist. restrs. and SS energy: 14.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -319.871828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.871828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.367532 (E_RNA)
where:
Base-Base interactions energy: -190.202
where: short stacking energy: -88.804
Base-Backbone interact. energy: 0.135
local terms energy: -135.299870
where:
bonds (distance) C4'-P energy: -32.354
bonds (distance) P-C4' energy: -36.881
flat angles C4'-P-C4' energy: -23.657
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -19.648
Dist. restrs. and SS energy: 5.496 (S_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: 284
Temperature: 1.350000
Total energy: -199.384322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.384322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.767570 (E_RNA)
where:
Base-Base interactions energy: -129.463
where: short stacking energy: -50.005
Base-Backbone interact. energy: -0.234
local terms energy: -78.070556
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -22.828
flat angles C4'-P-C4' energy: -24.236
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: 4.350
Dist. restrs. and SS energy: 8.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -584.914364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.914364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.430622 (E_RNA)
where:
Base-Base interactions energy: -393.799
where: short stacking energy: -178.571
Base-Backbone interact. energy: -0.310
local terms energy: -196.618796
where:
bonds (distance) C4'-P energy: -35.716
bonds (distance) P-C4' energy: -36.658
flat angles C4'-P-C4' energy: -37.633
flat angles P-C4'-P energy: -29.399
tors. eta vs tors. theta energy: -57.212
Dist. restrs. and SS energy: 5.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -570.161552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.161552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.189108 (E_RNA)
where:
Base-Base interactions energy: -394.055
where: short stacking energy: -176.485
Base-Backbone interact. energy: -0.839
local terms energy: -180.295759
where:
bonds (distance) C4'-P energy: -34.457
bonds (distance) P-C4' energy: -30.523
flat angles C4'-P-C4' energy: -37.907
flat angles P-C4'-P energy: -25.174
tors. eta vs tors. theta energy: -52.235
Dist. restrs. and SS energy: 5.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -552.528922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.528922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.280961 (E_RNA)
where:
Base-Base interactions energy: -379.189
where: short stacking energy: -165.014
Base-Backbone interact. energy: -0.025
local terms energy: -179.172659
where:
bonds (distance) C4'-P energy: -33.254
bonds (distance) P-C4' energy: -32.842
flat angles C4'-P-C4' energy: -36.530
flat angles P-C4'-P energy: -23.166
tors. eta vs tors. theta energy: -53.381
Dist. restrs. and SS energy: 5.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -514.576231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.576231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.412276 (E_RNA)
where:
Base-Base interactions energy: -357.347
where: short stacking energy: -158.646
Base-Backbone interact. energy: -0.269
local terms energy: -163.796989
where:
bonds (distance) C4'-P energy: -29.701
bonds (distance) P-C4' energy: -30.641
flat angles C4'-P-C4' energy: -36.808
flat angles P-C4'-P energy: -18.391
tors. eta vs tors. theta energy: -48.257
Dist. restrs. and SS energy: 6.836 (S_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: 285
Temperature: 1.100000
Total energy: -478.251152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.251152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.852198 (E_RNA)
where:
Base-Base interactions energy: -308.856
where: short stacking energy: -147.356
Base-Backbone interact. energy: -0.871
local terms energy: -174.125700
where:
bonds (distance) C4'-P energy: -35.898
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -38.764
flat angles P-C4'-P energy: -25.893
tors. eta vs tors. theta energy: -45.463
Dist. restrs. and SS energy: 5.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -403.278590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.278590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.661642 (E_RNA)
where:
Base-Base interactions energy: -266.802
where: short stacking energy: -123.913
Base-Backbone interact. energy: -0.107
local terms energy: -143.753377
where:
bonds (distance) C4'-P energy: -19.710
bonds (distance) P-C4' energy: -34.358
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -26.921
tors. eta vs tors. theta energy: -32.987
Dist. restrs. and SS energy: 7.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -430.655228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.655228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.906364 (E_RNA)
where:
Base-Base interactions energy: -278.923
where: short stacking energy: -121.622
Base-Backbone interact. energy: -0.717
local terms energy: -156.266649
where:
bonds (distance) C4'-P energy: -31.515
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -35.367
flat angles P-C4'-P energy: -28.883
tors. eta vs tors. theta energy: -31.613
Dist. restrs. and SS energy: 5.251 (S_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: 285
Temperature: 1.250000
Total energy: -341.501169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.501169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.479985 (E_RNA)
where:
Base-Base interactions energy: -219.146
where: short stacking energy: -97.511
Base-Backbone interact. energy: -0.231
local terms energy: -129.551922
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -20.723
tors. eta vs tors. theta energy: -24.718
Dist. restrs. and SS energy: 6.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -310.670175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.670175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.241379 (E_RNA)
where:
Base-Base interactions energy: -195.050
where: short stacking energy: -101.996
Base-Backbone interact. energy: -0.307
local terms energy: -119.884178
where:
bonds (distance) C4'-P energy: -25.267
bonds (distance) P-C4' energy: -34.537
flat angles C4'-P-C4' energy: -21.098
flat angles P-C4'-P energy: -20.186
tors. eta vs tors. theta energy: -18.796
Dist. restrs. and SS energy: 4.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -232.804198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.804198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.913200 (E_RNA)
where:
Base-Base interactions energy: -110.613
where: short stacking energy: -68.493
Base-Backbone interact. energy: 0.079
local terms energy: -128.379997
where:
bonds (distance) C4'-P energy: -35.153
bonds (distance) P-C4' energy: -36.682
flat angles C4'-P-C4' energy: -37.487
flat angles P-C4'-P energy: -9.155
tors. eta vs tors. theta energy: -9.904
Dist. restrs. and SS energy: 6.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -587.535283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.535283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.437053 (E_RNA)
where:
Base-Base interactions energy: -401.283
where: short stacking energy: -182.248
Base-Backbone interact. energy: -0.122
local terms energy: -192.032208
where:
bonds (distance) C4'-P energy: -32.911
bonds (distance) P-C4' energy: -37.404
flat angles C4'-P-C4' energy: -37.805
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -58.780
Dist. restrs. and SS energy: 5.902 (S_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: 286
Temperature: 0.950000
Total energy: -564.533413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.533413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.246404 (E_RNA)
where:
Base-Base interactions energy: -388.748
where: short stacking energy: -176.834
Base-Backbone interact. energy: -0.021
local terms energy: -181.477666
where:
bonds (distance) C4'-P energy: -24.390
bonds (distance) P-C4' energy: -37.603
flat angles C4'-P-C4' energy: -37.041
flat angles P-C4'-P energy: -28.179
tors. eta vs tors. theta energy: -54.263
Dist. restrs. and SS energy: 5.713 (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: 7
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -557.704796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.704796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.912473 (E_RNA)
where:
Base-Base interactions energy: -396.166
where: short stacking energy: -181.056
Base-Backbone interact. energy: -0.613
local terms energy: -167.562545
where:
bonds (distance) C4'-P energy: -28.541
bonds (distance) P-C4' energy: -31.437
flat angles C4'-P-C4' energy: -34.849
flat angles P-C4'-P energy: -14.412
tors. eta vs tors. theta energy: -58.324
Dist. restrs. and SS energy: 6.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -535.707037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.707037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.233164 (E_RNA)
where:
Base-Base interactions energy: -370.359
where: short stacking energy: -172.639
Base-Backbone interact. energy: 0.944
local terms energy: -172.817995
where:
bonds (distance) C4'-P energy: -29.241
bonds (distance) P-C4' energy: -32.356
flat angles C4'-P-C4' energy: -31.197
flat angles P-C4'-P energy: -24.752
tors. eta vs tors. theta energy: -55.271
Dist. restrs. and SS energy: 6.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -442.177721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.177721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.473933 (E_RNA)
where:
Base-Base interactions energy: -298.282
where: short stacking energy: -141.622
Base-Backbone interact. energy: -1.072
local terms energy: -149.119653
where:
bonds (distance) C4'-P energy: -26.344
bonds (distance) P-C4' energy: -21.881
flat angles C4'-P-C4' energy: -31.918
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -47.900
Dist. restrs. and SS energy: 6.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -403.187526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.187526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.109819 (E_RNA)
where:
Base-Base interactions energy: -271.483
where: short stacking energy: -116.583
Base-Backbone interact. energy: 1.474
local terms energy: -139.100693
where:
bonds (distance) C4'-P energy: -28.938
bonds (distance) P-C4' energy: -30.567
flat angles C4'-P-C4' energy: -28.258
flat angles P-C4'-P energy: -21.397
tors. eta vs tors. theta energy: -29.942
Dist. restrs. and SS energy: 5.922 (S_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: 286
Temperature: 1.200000
Total energy: -426.698301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.698301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.602062 (E_RNA)
where:
Base-Base interactions energy: -283.520
where: short stacking energy: -124.990
Base-Backbone interact. energy: -0.527
local terms energy: -147.555368
where:
bonds (distance) C4'-P energy: -26.325
bonds (distance) P-C4' energy: -30.637
flat angles C4'-P-C4' energy: -33.134
flat angles P-C4'-P energy: -17.037
tors. eta vs tors. theta energy: -40.422
Dist. restrs. and SS energy: 4.904 (S_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: 286
Temperature: 1.250000
Total energy: -363.154361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.154361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.234543 (E_RNA)
where:
Base-Base interactions energy: -247.171
where: short stacking energy: -107.320
Base-Backbone interact. energy: 0.081
local terms energy: -121.144656
where:
bonds (distance) C4'-P energy: -23.625
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -26.847
flat angles P-C4'-P energy: -14.961
tors. eta vs tors. theta energy: -23.023
Dist. restrs. and SS energy: 5.080 (S_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: 286
Temperature: 1.300000
Total energy: -317.004579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.004579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.204938 (E_RNA)
where:
Base-Base interactions energy: -206.578
where: short stacking energy: -104.425
Base-Backbone interact. energy: -0.617
local terms energy: -119.009606
where:
bonds (distance) C4'-P energy: -30.200
bonds (distance) P-C4' energy: -31.444
flat angles C4'-P-C4' energy: -24.666
flat angles P-C4'-P energy: -9.701
tors. eta vs tors. theta energy: -22.999
Dist. restrs. and SS energy: 9.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -230.243603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.243603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.698599 (E_RNA)
where:
Base-Base interactions energy: -122.221
where: short stacking energy: -62.017
Base-Backbone interact. energy: -2.831
local terms energy: -113.645705
where:
bonds (distance) C4'-P energy: -26.592
bonds (distance) P-C4' energy: -22.506
flat angles C4'-P-C4' energy: -30.918
flat angles P-C4'-P energy: -24.217
tors. eta vs tors. theta energy: -9.413
Dist. restrs. and SS energy: 8.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -590.489705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.489705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.591879 (E_RNA)
where:
Base-Base interactions energy: -411.477
where: short stacking energy: -188.312
Base-Backbone interact. energy: 0.511
local terms energy: -186.521900
where:
bonds (distance) C4'-P energy: -31.313
bonds (distance) P-C4' energy: -32.674
flat angles C4'-P-C4' energy: -40.776
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -59.216
Dist. restrs. and SS energy: 6.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -563.174622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.174622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.071301 (E_RNA)
where:
Base-Base interactions energy: -399.036
where: short stacking energy: -170.338
Base-Backbone interact. energy: -0.003
local terms energy: -170.176925
where:
bonds (distance) C4'-P energy: -31.149
bonds (distance) P-C4' energy: -25.606
flat angles C4'-P-C4' energy: -35.584
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -57.783
Dist. restrs. and SS energy: 5.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -556.622000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.622000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.229323 (E_RNA)
where:
Base-Base interactions energy: -382.079
where: short stacking energy: -178.244
Base-Backbone interact. energy: -0.026
local terms energy: -180.124386
where:
bonds (distance) C4'-P energy: -32.530
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -36.255
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -57.445
Dist. restrs. and SS energy: 5.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -524.159330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.159330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.124889 (E_RNA)
where:
Base-Base interactions energy: -355.548
where: short stacking energy: -161.155
Base-Backbone interact. energy: -0.793
local terms energy: -173.783734
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -34.687
flat angles C4'-P-C4' energy: -36.028
flat angles P-C4'-P energy: -26.467
tors. eta vs tors. theta energy: -48.212
Dist. restrs. and SS energy: 5.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -454.264395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.264395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.693468 (E_RNA)
where:
Base-Base interactions energy: -303.379
where: short stacking energy: -136.105
Base-Backbone interact. energy: -0.566
local terms energy: -156.748802
where:
bonds (distance) C4'-P energy: -27.597
bonds (distance) P-C4' energy: -31.447
flat angles C4'-P-C4' energy: -33.209
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -38.953
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -450.822952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.822952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.830845 (E_RNA)
where:
Base-Base interactions energy: -284.374
where: short stacking energy: -129.120
Base-Backbone interact. energy: -0.801
local terms energy: -170.656575
where:
bonds (distance) C4'-P energy: -31.956
bonds (distance) P-C4' energy: -34.994
flat angles C4'-P-C4' energy: -34.752
flat angles P-C4'-P energy: -26.306
tors. eta vs tors. theta energy: -42.648
Dist. restrs. and SS energy: 5.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -394.221697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.221697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.750304 (E_RNA)
where:
Base-Base interactions energy: -253.301
where: short stacking energy: -113.744
Base-Backbone interact. energy: 0.616
local terms energy: -148.104318
where:
bonds (distance) C4'-P energy: -32.232
bonds (distance) P-C4' energy: -28.483
flat angles C4'-P-C4' energy: -34.277
flat angles P-C4'-P energy: -16.616
tors. eta vs tors. theta energy: -36.496
Dist. restrs. and SS energy: 6.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -354.150287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.150287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.116725 (E_RNA)
where:
Base-Base interactions energy: -227.201
where: short stacking energy: -98.975
Base-Backbone interact. energy: 0.222
local terms energy: -133.137727
where:
bonds (distance) C4'-P energy: -29.312
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -29.912
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -24.780
Dist. restrs. and SS energy: 5.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -320.121523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.121523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.995359 (E_RNA)
where:
Base-Base interactions energy: -199.947
where: short stacking energy: -82.371
Base-Backbone interact. energy: -0.815
local terms energy: -129.233897
where:
bonds (distance) C4'-P energy: -32.250
bonds (distance) P-C4' energy: -29.065
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -15.159
tors. eta vs tors. theta energy: -22.707
Dist. restrs. and SS energy: 9.874 (S_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: 287
Temperature: 1.350000
Total energy: -177.541847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.541847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.871247 (E_RNA)
where:
Base-Base interactions energy: -88.259
where: short stacking energy: -47.975
Base-Backbone interact. energy: -0.071
local terms energy: -96.541521
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -26.561
flat angles C4'-P-C4' energy: -20.935
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -3.228
Dist. restrs. and SS energy: 7.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -579.784295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.784295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.526845 (E_RNA)
where:
Base-Base interactions energy: -397.270
where: short stacking energy: -172.591
Base-Backbone interact. energy: -0.123
local terms energy: -188.858413
where:
bonds (distance) C4'-P energy: -33.706
bonds (distance) P-C4' energy: -37.636
flat angles C4'-P-C4' energy: -37.437
flat angles P-C4'-P energy: -29.181
tors. eta vs tors. theta energy: -50.898
Dist. restrs. and SS energy: 5.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -575.147682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.147682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.405311 (E_RNA)
where:
Base-Base interactions energy: -394.615
where: short stacking energy: -186.464
Base-Backbone interact. energy: -0.140
local terms energy: -186.649818
where:
bonds (distance) C4'-P energy: -33.796
bonds (distance) P-C4' energy: -31.625
flat angles C4'-P-C4' energy: -35.195
flat angles P-C4'-P energy: -28.968
tors. eta vs tors. theta energy: -57.066
Dist. restrs. and SS energy: 6.258 (S_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: 288
Temperature: 1.000000
Total energy: -551.582447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.582447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.665291 (E_RNA)
where:
Base-Base interactions energy: -368.710
where: short stacking energy: -157.794
Base-Backbone interact. energy: -0.120
local terms energy: -188.835285
where:
bonds (distance) C4'-P energy: -33.810
bonds (distance) P-C4' energy: -33.518
flat angles C4'-P-C4' energy: -39.944
flat angles P-C4'-P energy: -27.897
tors. eta vs tors. theta energy: -53.666
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -543.468066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.468066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.838898 (E_RNA)
where:
Base-Base interactions energy: -361.496
where: short stacking energy: -164.222
Base-Backbone interact. energy: 1.228
local terms energy: -188.570957
where:
bonds (distance) C4'-P energy: -33.647
bonds (distance) P-C4' energy: -32.824
flat angles C4'-P-C4' energy: -38.468
flat angles P-C4'-P energy: -27.242
tors. eta vs tors. theta energy: -56.389
Dist. restrs. and SS energy: 5.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -465.894670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.894670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.865209 (E_RNA)
where:
Base-Base interactions energy: -314.167
where: short stacking energy: -143.561
Base-Backbone interact. energy: -0.450
local terms energy: -157.248170
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -26.526
flat angles C4'-P-C4' energy: -36.044
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -45.451
Dist. restrs. and SS energy: 5.971 (S_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: 288
Temperature: 1.150000
Total energy: -441.859460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.859460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.858598 (E_RNA)
where:
Base-Base interactions energy: -282.409
where: short stacking energy: -120.719
Base-Backbone interact. energy: -0.279
local terms energy: -165.170749
where:
bonds (distance) C4'-P energy: -36.102
bonds (distance) P-C4' energy: -32.990
flat angles C4'-P-C4' energy: -30.163
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -42.952
Dist. restrs. and SS energy: 5.999 (S_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: 288
Temperature: 1.200000
Total energy: -394.969807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.969807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.585240 (E_RNA)
where:
Base-Base interactions energy: -254.838
where: short stacking energy: -112.353
Base-Backbone interact. energy: -0.303
local terms energy: -147.444330
where:
bonds (distance) C4'-P energy: -34.646
bonds (distance) P-C4' energy: -30.975
flat angles C4'-P-C4' energy: -25.335
flat angles P-C4'-P energy: -28.686
tors. eta vs tors. theta energy: -27.802
Dist. restrs. and SS energy: 7.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -345.105020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.105020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.089494 (E_RNA)
where:
Base-Base interactions energy: -219.412
where: short stacking energy: -108.400
Base-Backbone interact. energy: 0.013
local terms energy: -130.690812
where:
bonds (distance) C4'-P energy: -24.310
bonds (distance) P-C4' energy: -33.571
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -16.927
tors. eta vs tors. theta energy: -24.546
Dist. restrs. and SS energy: 4.984 (S_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: 288
Temperature: 1.300000
Total energy: -311.013978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.013978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.877765 (E_RNA)
where:
Base-Base interactions energy: -189.618
where: short stacking energy: -88.859
Base-Backbone interact. energy: -0.409
local terms energy: -130.850335
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -27.982
flat angles C4'-P-C4' energy: -29.951
flat angles P-C4'-P energy: -27.584
tors. eta vs tors. theta energy: -23.210
Dist. restrs. and SS energy: 9.864 (S_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: 288
Temperature: 1.350000
Total energy: -184.794752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.794752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.035076 (E_RNA)
where:
Base-Base interactions energy: -90.678
where: short stacking energy: -58.191
Base-Backbone interact. energy: -0.794
local terms energy: -101.563349
where:
bonds (distance) C4'-P energy: -18.357
bonds (distance) P-C4' energy: -33.452
flat angles C4'-P-C4' energy: -25.370
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -2.264
Dist. restrs. and SS energy: 8.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -564.682544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.682544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.724231 (E_RNA)
where:
Base-Base interactions energy: -393.141
where: short stacking energy: -173.784
Base-Backbone interact. energy: -1.266
local terms energy: -175.317437
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -32.348
flat angles C4'-P-C4' energy: -35.598
flat angles P-C4'-P energy: -24.810
tors. eta vs tors. theta energy: -56.653
Dist. restrs. and SS energy: 5.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -566.056386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.056386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.040892 (E_RNA)
where:
Base-Base interactions energy: -387.320
where: short stacking energy: -166.799
Base-Backbone interact. energy: 1.121
local terms energy: -184.842581
where:
bonds (distance) C4'-P energy: -32.145
bonds (distance) P-C4' energy: -37.757
flat angles C4'-P-C4' energy: -33.966
flat angles P-C4'-P energy: -28.925
tors. eta vs tors. theta energy: -52.050
Dist. restrs. and SS energy: 4.985 (S_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: 289
Temperature: 1.000000
Total energy: -544.409614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.409614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.457557 (E_RNA)
where:
Base-Base interactions energy: -374.924
where: short stacking energy: -165.739
Base-Backbone interact. energy: -0.045
local terms energy: -175.488491
where:
bonds (distance) C4'-P energy: -32.719
bonds (distance) P-C4' energy: -34.752
flat angles C4'-P-C4' energy: -33.012
flat angles P-C4'-P energy: -24.122
tors. eta vs tors. theta energy: -50.883
Dist. restrs. and SS energy: 6.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -523.110643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.110643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.493766 (E_RNA)
where:
Base-Base interactions energy: -353.503
where: short stacking energy: -161.141
Base-Backbone interact. energy: 0.084
local terms energy: -176.074742
where:
bonds (distance) C4'-P energy: -28.053
bonds (distance) P-C4' energy: -38.524
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -51.272
Dist. restrs. and SS energy: 6.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -445.803985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.803985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.634722 (E_RNA)
where:
Base-Base interactions energy: -292.921
where: short stacking energy: -135.860
Base-Backbone interact. energy: -0.089
local terms energy: -158.625031
where:
bonds (distance) C4'-P energy: -34.219
bonds (distance) P-C4' energy: -36.074
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -22.574
tors. eta vs tors. theta energy: -35.487
Dist. restrs. and SS energy: 5.831 (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: 4
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -432.567578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.567578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.004133 (E_RNA)
where:
Base-Base interactions energy: -289.088
where: short stacking energy: -124.832
Base-Backbone interact. energy: -0.233
local terms energy: -149.684076
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -31.535
flat angles C4'-P-C4' energy: -35.230
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -39.167
Dist. restrs. and SS energy: 6.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -406.473391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.473391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.533371 (E_RNA)
where:
Base-Base interactions energy: -283.700
where: short stacking energy: -117.066
Base-Backbone interact. energy: 0.929
local terms energy: -131.762160
where:
bonds (distance) C4'-P energy: -34.930
bonds (distance) P-C4' energy: -19.100
flat angles C4'-P-C4' energy: -28.748
flat angles P-C4'-P energy: -15.146
tors. eta vs tors. theta energy: -33.837
Dist. restrs. and SS energy: 8.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -313.370981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.370981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.237702 (E_RNA)
where:
Base-Base interactions energy: -194.474
where: short stacking energy: -90.177
Base-Backbone interact. energy: 0.013
local terms energy: -128.776511
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -35.404
flat angles C4'-P-C4' energy: -30.649
flat angles P-C4'-P energy: -16.508
tors. eta vs tors. theta energy: -18.514
Dist. restrs. and SS energy: 9.867 (S_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: 289
Temperature: 1.300000
Total energy: -351.512882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.512882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.570928 (E_RNA)
where:
Base-Base interactions energy: -221.955
where: short stacking energy: -99.509
Base-Backbone interact. energy: 3.965
local terms energy: -137.581046
where:
bonds (distance) C4'-P energy: -33.646
bonds (distance) P-C4' energy: -25.841
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -20.991
tors. eta vs tors. theta energy: -26.010
Dist. restrs. and SS energy: 4.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -210.191439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.191439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.981659 (E_RNA)
where:
Base-Base interactions energy: -107.258
where: short stacking energy: -52.286
Base-Backbone interact. energy: 1.094
local terms energy: -110.817657
where:
bonds (distance) C4'-P energy: -32.139
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -29.305
flat angles P-C4'-P energy: -17.504
tors. eta vs tors. theta energy: -7.239
Dist. restrs. and SS energy: 6.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -589.333981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.333981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.601537 (E_RNA)
where:
Base-Base interactions energy: -402.549
where: short stacking energy: -189.635
Base-Backbone interact. energy: -0.264
local terms energy: -191.788553
where:
bonds (distance) C4'-P energy: -30.470
bonds (distance) P-C4' energy: -37.221
flat angles C4'-P-C4' energy: -38.413
flat angles P-C4'-P energy: -26.777
tors. eta vs tors. theta energy: -58.908
Dist. restrs. and SS energy: 5.268 (S_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: 290
Temperature: 0.950000
Total energy: -572.629729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.629729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.238675 (E_RNA)
where:
Base-Base interactions energy: -388.337
where: short stacking energy: -172.954
Base-Backbone interact. energy: -0.063
local terms energy: -189.838243
where:
bonds (distance) C4'-P energy: -32.810
bonds (distance) P-C4' energy: -31.570
flat angles C4'-P-C4' energy: -42.576
flat angles P-C4'-P energy: -24.709
tors. eta vs tors. theta energy: -58.173
Dist. restrs. and SS energy: 5.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -521.547525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.547525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.386860 (E_RNA)
where:
Base-Base interactions energy: -349.749
where: short stacking energy: -154.569
Base-Backbone interact. energy: 0.401
local terms energy: -178.039206
where:
bonds (distance) C4'-P energy: -31.394
bonds (distance) P-C4' energy: -40.992
flat angles C4'-P-C4' energy: -35.241
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -47.624
Dist. restrs. and SS energy: 5.839 (S_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: 290
Temperature: 1.050000
Total energy: -532.553849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.553849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.905432 (E_RNA)
where:
Base-Base interactions energy: -360.639
where: short stacking energy: -166.126
Base-Backbone interact. energy: -0.369
local terms energy: -178.494811
where:
bonds (distance) C4'-P energy: -30.871
bonds (distance) P-C4' energy: -39.266
flat angles C4'-P-C4' energy: -38.530
flat angles P-C4'-P energy: -23.151
tors. eta vs tors. theta energy: -46.678
Dist. restrs. and SS energy: 6.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -447.151022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.151022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.998792 (E_RNA)
where:
Base-Base interactions energy: -289.157
where: short stacking energy: -122.067
Base-Backbone interact. energy: -0.102
local terms energy: -164.739880
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -36.694
flat angles C4'-P-C4' energy: -37.273
flat angles P-C4'-P energy: -26.615
tors. eta vs tors. theta energy: -37.662
Dist. restrs. and SS energy: 6.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -456.006877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.006877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.739427 (E_RNA)
where:
Base-Base interactions energy: -298.206
where: short stacking energy: -131.996
Base-Backbone interact. energy: -0.394
local terms energy: -165.692308
where:
bonds (distance) C4'-P energy: -40.056
bonds (distance) P-C4' energy: -31.756
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -37.530
Dist. restrs. and SS energy: 7.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -412.979452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.979452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.134593 (E_RNA)
where:
Base-Base interactions energy: -259.370
where: short stacking energy: -126.566
Base-Backbone interact. energy: -1.011
local terms energy: -160.611685
where:
bonds (distance) C4'-P energy: -30.425
bonds (distance) P-C4' energy: -34.804
flat angles C4'-P-C4' energy: -38.738
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -34.704
Dist. restrs. and SS energy: 7.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -317.720537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.720537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.086506 (E_RNA)
where:
Base-Base interactions energy: -193.913
where: short stacking energy: -88.420
Base-Backbone interact. energy: -0.453
local terms energy: -132.720548
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -35.195
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -22.870
Dist. restrs. and SS energy: 9.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -337.073546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.073546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.890539 (E_RNA)
where:
Base-Base interactions energy: -213.495
where: short stacking energy: -110.686
Base-Backbone interact. energy: 2.327
local terms energy: -131.722669
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -35.166
flat angles P-C4'-P energy: -17.888
tors. eta vs tors. theta energy: -25.798
Dist. restrs. and SS energy: 5.817 (S_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: 290
Temperature: 1.350000
Total energy: -220.961421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.961421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.103511 (E_RNA)
where:
Base-Base interactions energy: -117.645
where: short stacking energy: -70.378
Base-Backbone interact. energy: -0.725
local terms energy: -109.733520
where:
bonds (distance) C4'-P energy: -29.456
bonds (distance) P-C4' energy: -27.913
flat angles C4'-P-C4' energy: -24.097
flat angles P-C4'-P energy: -16.080
tors. eta vs tors. theta energy: -12.188
Dist. restrs. and SS energy: 7.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -589.126670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.126670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.928035 (E_RNA)
where:
Base-Base interactions energy: -403.698
where: short stacking energy: -181.940
Base-Backbone interact. energy: -0.017
local terms energy: -192.213405
where:
bonds (distance) C4'-P energy: -36.732
bonds (distance) P-C4' energy: -34.184
flat angles C4'-P-C4' energy: -36.322
flat angles P-C4'-P energy: -28.298
tors. eta vs tors. theta energy: -56.678
Dist. restrs. and SS energy: 6.801 (S_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: 291
Temperature: 0.950000
Total energy: -549.018762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.018762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.814254 (E_RNA)
where:
Base-Base interactions energy: -369.912
where: short stacking energy: -165.997
Base-Backbone interact. energy: -0.433
local terms energy: -185.928224
where:
bonds (distance) C4'-P energy: -35.109
bonds (distance) P-C4' energy: -34.958
flat angles C4'-P-C4' energy: -37.033
flat angles P-C4'-P energy: -29.356
tors. eta vs tors. theta energy: -49.473
Dist. restrs. and SS energy: 5.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -536.032240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.032240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.502083 (E_RNA)
where:
Base-Base interactions energy: -356.597
where: short stacking energy: -168.089
Base-Backbone interact. energy: -0.586
local terms energy: -185.316159
where:
bonds (distance) C4'-P energy: -33.952
bonds (distance) P-C4' energy: -34.492
flat angles C4'-P-C4' energy: -38.235
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -53.795
Dist. restrs. and SS energy: 5.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -533.416805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.416805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.530040 (E_RNA)
where:
Base-Base interactions energy: -365.473
where: short stacking energy: -151.881
Base-Backbone interact. energy: -1.649
local terms energy: -174.408260
where:
bonds (distance) C4'-P energy: -31.647
bonds (distance) P-C4' energy: -34.353
flat angles C4'-P-C4' energy: -29.752
flat angles P-C4'-P energy: -29.598
tors. eta vs tors. theta energy: -49.058
Dist. restrs. and SS energy: 8.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -473.693851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.693851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.349143 (E_RNA)
where:
Base-Base interactions energy: -307.782
where: short stacking energy: -147.967
Base-Backbone interact. energy: -0.444
local terms energy: -171.369615
where:
bonds (distance) C4'-P energy: -29.836
bonds (distance) P-C4' energy: -40.101
flat angles C4'-P-C4' energy: -37.429
flat angles P-C4'-P energy: -21.256
tors. eta vs tors. theta energy: -42.748
Dist. restrs. and SS energy: 5.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -452.178414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.178414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.566433 (E_RNA)
where:
Base-Base interactions energy: -288.483
where: short stacking energy: -130.614
Base-Backbone interact. energy: -0.642
local terms energy: -168.441874
where:
bonds (distance) C4'-P energy: -32.375
bonds (distance) P-C4' energy: -36.719
flat angles C4'-P-C4' energy: -36.440
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: -42.121
Dist. restrs. and SS energy: 5.388 (S_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: 291
Temperature: 1.200000
Total energy: -417.297597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.297597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.073793 (E_RNA)
where:
Base-Base interactions energy: -287.729
where: short stacking energy: -126.198
Base-Backbone interact. energy: 0.772
local terms energy: -137.239281
where:
bonds (distance) C4'-P energy: -32.706
bonds (distance) P-C4' energy: -25.696
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -21.132
tors. eta vs tors. theta energy: -30.003
Dist. restrs. and SS energy: 6.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -364.303743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.303743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.130202 (E_RNA)
where:
Base-Base interactions energy: -239.808
where: short stacking energy: -115.122
Base-Backbone interact. energy: -1.132
local terms energy: -129.189732
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -31.113
flat angles C4'-P-C4' energy: -33.953
flat angles P-C4'-P energy: -8.212
tors. eta vs tors. theta energy: -33.031
Dist. restrs. and SS energy: 5.826 (S_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: 291
Temperature: 1.300000
Total energy: -293.613068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.613068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.779738 (E_RNA)
where:
Base-Base interactions energy: -187.668
where: short stacking energy: -85.597
Base-Backbone interact. energy: -0.194
local terms energy: -115.917500
where:
bonds (distance) C4'-P energy: -21.148
bonds (distance) P-C4' energy: -21.988
flat angles C4'-P-C4' energy: -23.058
flat angles P-C4'-P energy: -24.709
tors. eta vs tors. theta energy: -25.013
Dist. restrs. and SS energy: 10.167 (S_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: 291
Temperature: 1.350000
Total energy: -224.017938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.017938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.149124 (E_RNA)
where:
Base-Base interactions energy: -127.374
where: short stacking energy: -77.147
Base-Backbone interact. energy: -0.307
local terms energy: -105.467842
where:
bonds (distance) C4'-P energy: -33.338
bonds (distance) P-C4' energy: -30.565
flat angles C4'-P-C4' energy: -19.287
flat angles P-C4'-P energy: -11.025
tors. eta vs tors. theta energy: -11.253
Dist. restrs. and SS energy: 9.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -580.211838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.211838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.879538 (E_RNA)
where:
Base-Base interactions energy: -406.581
where: short stacking energy: -180.978
Base-Backbone interact. energy: -0.145
local terms energy: -180.153474
where:
bonds (distance) C4'-P energy: -31.729
bonds (distance) P-C4' energy: -36.528
flat angles C4'-P-C4' energy: -35.881
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -53.460
Dist. restrs. and SS energy: 6.668 (S_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: 292
Temperature: 0.950000
Total energy: -552.234307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.234307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.344049 (E_RNA)
where:
Base-Base interactions energy: -386.716
where: short stacking energy: -172.254
Base-Backbone interact. energy: -0.486
local terms energy: -171.276519
where:
bonds (distance) C4'-P energy: -29.387
bonds (distance) P-C4' energy: -29.678
flat angles C4'-P-C4' energy: -36.936
flat angles P-C4'-P energy: -23.608
tors. eta vs tors. theta energy: -51.667
Dist. restrs. and SS energy: 6.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -537.625529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.625529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.571351 (E_RNA)
where:
Base-Base interactions energy: -366.038
where: short stacking energy: -160.258
Base-Backbone interact. energy: -0.085
local terms energy: -177.448905
where:
bonds (distance) C4'-P energy: -33.463
bonds (distance) P-C4' energy: -38.022
flat angles C4'-P-C4' energy: -27.603
flat angles P-C4'-P energy: -27.851
tors. eta vs tors. theta energy: -50.510
Dist. restrs. and SS energy: 5.946 (S_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: 292
Temperature: 1.050000
Total energy: -523.870482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.870482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.476542 (E_RNA)
where:
Base-Base interactions energy: -363.063
where: short stacking energy: -161.857
Base-Backbone interact. energy: -0.392
local terms energy: -167.022066
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -32.472
flat angles C4'-P-C4' energy: -30.449
flat angles P-C4'-P energy: -26.919
tors. eta vs tors. theta energy: -50.124
Dist. restrs. and SS energy: 6.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -477.282728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.282728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.309402 (E_RNA)
where:
Base-Base interactions energy: -333.448
where: short stacking energy: -149.824
Base-Backbone interact. energy: -0.209
local terms energy: -148.652527
where:
bonds (distance) C4'-P energy: -34.907
bonds (distance) P-C4' energy: -33.507
flat angles C4'-P-C4' energy: -17.783
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -42.588
Dist. restrs. and SS energy: 5.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -456.989158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.989158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.477069 (E_RNA)
where:
Base-Base interactions energy: -297.535
where: short stacking energy: -141.630
Base-Backbone interact. energy: -0.677
local terms energy: -165.462968
where:
bonds (distance) C4'-P energy: -33.370
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -37.934
flat angles P-C4'-P energy: -25.815
tors. eta vs tors. theta energy: -42.820
Dist. restrs. and SS energy: 6.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -391.849377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.849377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.286541 (E_RNA)
where:
Base-Base interactions energy: -261.782
where: short stacking energy: -110.069
Base-Backbone interact. energy: -0.405
local terms energy: -137.098863
where:
bonds (distance) C4'-P energy: -32.301
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -28.244
Dist. restrs. and SS energy: 7.437 (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: 10
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -343.941672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.941672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.064123 (E_RNA)
where:
Base-Base interactions energy: -220.249
where: short stacking energy: -114.863
Base-Backbone interact. energy: -0.315
local terms energy: -132.089165
where:
bonds (distance) C4'-P energy: -18.182
bonds (distance) P-C4' energy: -30.858
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -17.679
tors. eta vs tors. theta energy: -35.172
Dist. restrs. and SS energy: 8.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -309.913777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.913777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.627617 (E_RNA)
where:
Base-Base interactions energy: -205.265
where: short stacking energy: -84.634
Base-Backbone interact. energy: -0.726
local terms energy: -118.636716
where:
bonds (distance) C4'-P energy: -22.534
bonds (distance) P-C4' energy: -38.148
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -14.459
tors. eta vs tors. theta energy: -16.051
Dist. restrs. and SS energy: 14.714 (S_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: 292
Temperature: 1.350000
Total energy: -202.172087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.172087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.478768 (E_RNA)
where:
Base-Base interactions energy: -114.170
where: short stacking energy: -72.833
Base-Backbone interact. energy: -0.484
local terms energy: -98.261258
where:
bonds (distance) C4'-P energy: -21.433
bonds (distance) P-C4' energy: -30.235
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -12.995
tors. eta vs tors. theta energy: -5.876
Dist. restrs. and SS energy: 9.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -587.349777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.349777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.608785 (E_RNA)
where:
Base-Base interactions energy: -405.080
where: short stacking energy: -174.697
Base-Backbone interact. energy: -0.299
local terms energy: -188.229806
where:
bonds (distance) C4'-P energy: -33.090
bonds (distance) P-C4' energy: -34.800
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -29.978
tors. eta vs tors. theta energy: -56.468
Dist. restrs. and SS energy: 6.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -557.962106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.962106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.992756 (E_RNA)
where:
Base-Base interactions energy: -385.846
where: short stacking energy: -172.739
Base-Backbone interact. energy: -0.049
local terms energy: -179.194782
where:
bonds (distance) C4'-P energy: -26.414
bonds (distance) P-C4' energy: -33.072
flat angles C4'-P-C4' energy: -36.738
flat angles P-C4'-P energy: -31.405
tors. eta vs tors. theta energy: -51.565
Dist. restrs. and SS energy: 7.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -552.486546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.486546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.131982 (E_RNA)
where:
Base-Base interactions energy: -385.724
where: short stacking energy: -179.732
Base-Backbone interact. energy: -0.276
local terms energy: -172.132131
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -31.203
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -53.065
Dist. restrs. and SS energy: 5.645 (S_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: 293
Temperature: 1.050000
Total energy: -480.362873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.362873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.008112 (E_RNA)
where:
Base-Base interactions energy: -326.833
where: short stacking energy: -127.106
Base-Backbone interact. energy: -0.335
local terms energy: -157.840279
where:
bonds (distance) C4'-P energy: -34.343
bonds (distance) P-C4' energy: -27.817
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -39.018
Dist. restrs. and SS energy: 4.645 (S_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: 293
Temperature: 1.100000
Total energy: -511.919748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.919748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.572464 (E_RNA)
where:
Base-Base interactions energy: -341.985
where: short stacking energy: -151.979
Base-Backbone interact. energy: -0.027
local terms energy: -175.862456
where:
bonds (distance) C4'-P energy: -36.441
bonds (distance) P-C4' energy: -36.901
flat angles C4'-P-C4' energy: -34.784
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -47.082
Dist. restrs. and SS energy: 5.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -452.971802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.971802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.644205 (E_RNA)
where:
Base-Base interactions energy: -304.581
where: short stacking energy: -138.973
Base-Backbone interact. energy: -0.358
local terms energy: -154.998074
where:
bonds (distance) C4'-P energy: -27.895
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -40.154
Dist. restrs. and SS energy: 6.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -376.784010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.784010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.922259 (E_RNA)
where:
Base-Base interactions energy: -251.789
where: short stacking energy: -117.683
Base-Backbone interact. energy: -0.204
local terms energy: -131.928745
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -30.069
flat angles C4'-P-C4' energy: -27.705
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -26.679
Dist. restrs. and SS energy: 7.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -342.252820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.252820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.862088 (E_RNA)
where:
Base-Base interactions energy: -221.842
where: short stacking energy: -106.720
Base-Backbone interact. energy: -0.048
local terms energy: -127.734347
where:
bonds (distance) C4'-P energy: -26.500
bonds (distance) P-C4' energy: -33.358
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -16.061
tors. eta vs tors. theta energy: -21.812
Dist. restrs. and SS energy: 5.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -306.602874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.602874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.310897 (E_RNA)
where:
Base-Base interactions energy: -196.050
where: short stacking energy: -92.647
Base-Backbone interact. energy: -1.006
local terms energy: -118.254789
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -26.178
Dist. restrs. and SS energy: 8.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -226.455320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.455320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.759057 (E_RNA)
where:
Base-Base interactions energy: -122.780
where: short stacking energy: -56.399
Base-Backbone interact. energy: -0.365
local terms energy: -109.687384
where:
bonds (distance) C4'-P energy: -34.378
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -25.830
flat angles P-C4'-P energy: -21.565
tors. eta vs tors. theta energy: -2.182
Dist. restrs. and SS energy: 6.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -574.051234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.051234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.255329 (E_RNA)
where:
Base-Base interactions energy: -398.809
where: short stacking energy: -166.973
Base-Backbone interact. energy: -0.068
local terms energy: -179.377884
where:
bonds (distance) C4'-P energy: -24.394
bonds (distance) P-C4' energy: -37.688
flat angles C4'-P-C4' energy: -34.370
flat angles P-C4'-P energy: -25.840
tors. eta vs tors. theta energy: -57.086
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -564.661576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.661576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.484327 (E_RNA)
where:
Base-Base interactions energy: -394.991
where: short stacking energy: -173.322
Base-Backbone interact. energy: -0.132
local terms energy: -175.865842
where:
bonds (distance) C4'-P energy: -30.599
bonds (distance) P-C4' energy: -35.448
flat angles C4'-P-C4' energy: -35.443
flat angles P-C4'-P energy: -21.176
tors. eta vs tors. theta energy: -53.200
Dist. restrs. and SS energy: 5.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -558.087067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.087067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.725236 (E_RNA)
where:
Base-Base interactions energy: -385.132
where: short stacking energy: -166.908
Base-Backbone interact. energy: -0.002
local terms energy: -178.863937
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -37.877
flat angles C4'-P-C4' energy: -41.919
flat angles P-C4'-P energy: -20.682
tors. eta vs tors. theta energy: -54.333
Dist. restrs. and SS energy: 5.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -478.349637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.349637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.726941 (E_RNA)
where:
Base-Base interactions energy: -325.467
where: short stacking energy: -145.593
Base-Backbone interact. energy: -0.106
local terms energy: -158.630740
where:
bonds (distance) C4'-P energy: -27.164
bonds (distance) P-C4' energy: -31.609
flat angles C4'-P-C4' energy: -34.418
flat angles P-C4'-P energy: -24.723
tors. eta vs tors. theta energy: -40.717
Dist. restrs. and SS energy: 5.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -504.695506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.695506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.751815 (E_RNA)
where:
Base-Base interactions energy: -348.770
where: short stacking energy: -156.095
Base-Backbone interact. energy: -0.365
local terms energy: -161.617273
where:
bonds (distance) C4'-P energy: -31.983
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -45.183
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -417.789341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.789341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.589454 (E_RNA)
where:
Base-Base interactions energy: -260.218
where: short stacking energy: -109.312
Base-Backbone interact. energy: -0.667
local terms energy: -161.704786
where:
bonds (distance) C4'-P energy: -31.808
bonds (distance) P-C4' energy: -37.289
flat angles C4'-P-C4' energy: -35.244
flat angles P-C4'-P energy: -24.829
tors. eta vs tors. theta energy: -32.534
Dist. restrs. and SS energy: 4.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -364.839963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.839963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.401963 (E_RNA)
where:
Base-Base interactions energy: -230.450
where: short stacking energy: -107.508
Base-Backbone interact. energy: 5.342
local terms energy: -146.294001
where:
bonds (distance) C4'-P energy: -28.513
bonds (distance) P-C4' energy: -35.015
flat angles C4'-P-C4' energy: -28.661
flat angles P-C4'-P energy: -26.851
tors. eta vs tors. theta energy: -27.254
Dist. restrs. and SS energy: 6.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -359.265278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.265278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.918432 (E_RNA)
where:
Base-Base interactions energy: -242.644
where: short stacking energy: -104.485
Base-Backbone interact. energy: 2.214
local terms energy: -125.488524
where:
bonds (distance) C4'-P energy: -23.596
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -26.438
Dist. restrs. and SS energy: 6.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -347.930432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.930432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.431564 (E_RNA)
where:
Base-Base interactions energy: -232.744
where: short stacking energy: -95.866
Base-Backbone interact. energy: -0.468
local terms energy: -130.219646
where:
bonds (distance) C4'-P energy: -19.101
bonds (distance) P-C4' energy: -31.985
flat angles C4'-P-C4' energy: -32.493
flat angles P-C4'-P energy: -24.519
tors. eta vs tors. theta energy: -22.121
Dist. restrs. and SS energy: 15.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -203.691411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.691411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.578482 (E_RNA)
where:
Base-Base interactions energy: -97.428
where: short stacking energy: -45.959
Base-Backbone interact. energy: -1.758
local terms energy: -108.393104
where:
bonds (distance) C4'-P energy: -25.640
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -25.753
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -6.821
Dist. restrs. and SS energy: 3.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -567.606187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.606187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.190062 (E_RNA)
where:
Base-Base interactions energy: -394.660
where: short stacking energy: -174.329
Base-Backbone interact. energy: -0.030
local terms energy: -179.500559
where:
bonds (distance) C4'-P energy: -34.472
bonds (distance) P-C4' energy: -36.007
flat angles C4'-P-C4' energy: -35.165
flat angles P-C4'-P energy: -19.811
tors. eta vs tors. theta energy: -54.045
Dist. restrs. and SS energy: 6.584 (S_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: 295
Temperature: 0.950000
Total energy: -563.875594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.875594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.505639 (E_RNA)
where:
Base-Base interactions energy: -381.497
where: short stacking energy: -174.433
Base-Backbone interact. energy: -0.473
local terms energy: -188.535607
where:
bonds (distance) C4'-P energy: -32.360
bonds (distance) P-C4' energy: -33.263
flat angles C4'-P-C4' energy: -38.436
flat angles P-C4'-P energy: -27.836
tors. eta vs tors. theta energy: -56.639
Dist. restrs. and SS energy: 6.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -568.597990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.597990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.513949 (E_RNA)
where:
Base-Base interactions energy: -396.902
where: short stacking energy: -173.572
Base-Backbone interact. energy: -0.447
local terms energy: -177.398244
where:
bonds (distance) C4'-P energy: -30.773
bonds (distance) P-C4' energy: -32.402
flat angles C4'-P-C4' energy: -32.705
flat angles P-C4'-P energy: -25.548
tors. eta vs tors. theta energy: -55.970
Dist. restrs. and SS energy: 5.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -553.631361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.631361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.220745 (E_RNA)
where:
Base-Base interactions energy: -379.501
where: short stacking energy: -158.282
Base-Backbone interact. energy: -0.005
local terms energy: -179.714482
where:
bonds (distance) C4'-P energy: -29.051
bonds (distance) P-C4' energy: -38.104
flat angles C4'-P-C4' energy: -36.043
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -53.061
Dist. restrs. and SS energy: 5.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -469.568517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.568517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.707255 (E_RNA)
where:
Base-Base interactions energy: -312.347
where: short stacking energy: -140.912
Base-Backbone interact. energy: -1.035
local terms energy: -163.436391
where:
bonds (distance) C4'-P energy: -34.418
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -34.585
flat angles P-C4'-P energy: -28.523
tors. eta vs tors. theta energy: -35.798
Dist. restrs. and SS energy: 6.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -422.593851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.593851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.179305 (E_RNA)
where:
Base-Base interactions energy: -273.914
where: short stacking energy: -133.292
Base-Backbone interact. energy: -0.224
local terms energy: -155.040784
where:
bonds (distance) C4'-P energy: -28.285
bonds (distance) P-C4' energy: -37.652
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -34.203
Dist. restrs. and SS energy: 6.585 (S_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: 295
Temperature: 1.200000
Total energy: -378.459685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.459685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.990825 (E_RNA)
where:
Base-Base interactions energy: -246.046
where: short stacking energy: -120.088
Base-Backbone interact. energy: -0.363
local terms energy: -136.582447
where:
bonds (distance) C4'-P energy: -24.654
bonds (distance) P-C4' energy: -31.578
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -26.805
Dist. restrs. and SS energy: 4.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -339.847493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.847493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.782800 (E_RNA)
where:
Base-Base interactions energy: -226.273
where: short stacking energy: -84.192
Base-Backbone interact. energy: -0.335
local terms energy: -120.174796
where:
bonds (distance) C4'-P energy: -25.471
bonds (distance) P-C4' energy: -34.864
flat angles C4'-P-C4' energy: -22.173
flat angles P-C4'-P energy: -20.800
tors. eta vs tors. theta energy: -16.866
Dist. restrs. and SS energy: 6.935 (S_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: 295
Temperature: 1.300000
Total energy: -312.308895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.308895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.592527 (E_RNA)
where:
Base-Base interactions energy: -193.653
where: short stacking energy: -79.006
Base-Backbone interact. energy: -0.343
local terms energy: -125.596385
where:
bonds (distance) C4'-P energy: -33.441
bonds (distance) P-C4' energy: -31.461
flat angles C4'-P-C4' energy: -27.065
flat angles P-C4'-P energy: -18.349
tors. eta vs tors. theta energy: -15.281
Dist. restrs. and SS energy: 7.284 (S_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: 295
Temperature: 1.350000
Total energy: -205.483053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.483053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.351732 (E_RNA)
where:
Base-Base interactions energy: -108.364
where: short stacking energy: -37.047
Base-Backbone interact. energy: -1.270
local terms energy: -102.718259
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -36.759
flat angles C4'-P-C4' energy: -28.654
flat angles P-C4'-P energy: -17.481
tors. eta vs tors. theta energy: 8.183
Dist. restrs. and SS energy: 6.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -582.699190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.699190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.793959 (E_RNA)
where:
Base-Base interactions energy: -403.099
where: short stacking energy: -177.580
Base-Backbone interact. energy: -0.235
local terms energy: -185.460390
where:
bonds (distance) C4'-P energy: -35.721
bonds (distance) P-C4' energy: -34.225
flat angles C4'-P-C4' energy: -36.440
flat angles P-C4'-P energy: -25.387
tors. eta vs tors. theta energy: -53.688
Dist. restrs. and SS energy: 6.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -573.430642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.430642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.299770 (E_RNA)
where:
Base-Base interactions energy: -391.582
where: short stacking energy: -185.205
Base-Backbone interact. energy: -0.005
local terms energy: -187.712907
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -40.771
flat angles C4'-P-C4' energy: -37.038
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -57.661
Dist. restrs. and SS energy: 5.869 (S_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: 296
Temperature: 1.000000
Total energy: -569.434229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.434229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.253974 (E_RNA)
where:
Base-Base interactions energy: -394.324
where: short stacking energy: -177.109
Base-Backbone interact. energy: -1.426
local terms energy: -181.236877
where:
bonds (distance) C4'-P energy: -29.172
bonds (distance) P-C4' energy: -34.915
flat angles C4'-P-C4' energy: -37.227
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -55.345
Dist. restrs. and SS energy: 6.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -534.067989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.067989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.338125 (E_RNA)
where:
Base-Base interactions energy: -371.100
where: short stacking energy: -158.561
Base-Backbone interact. energy: -0.313
local terms energy: -166.925168
where:
bonds (distance) C4'-P energy: -27.867
bonds (distance) P-C4' energy: -26.553
flat angles C4'-P-C4' energy: -35.945
flat angles P-C4'-P energy: -25.242
tors. eta vs tors. theta energy: -51.318
Dist. restrs. and SS energy: 4.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -464.634194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.634194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.726571 (E_RNA)
where:
Base-Base interactions energy: -309.491
where: short stacking energy: -134.904
Base-Backbone interact. energy: -1.109
local terms energy: -161.126556
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -31.580
flat angles C4'-P-C4' energy: -33.239
flat angles P-C4'-P energy: -24.251
tors. eta vs tors. theta energy: -41.692
Dist. restrs. and SS energy: 7.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -433.257790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.257790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.065606 (E_RNA)
where:
Base-Base interactions energy: -285.565
where: short stacking energy: -131.927
Base-Backbone interact. energy: -0.203
local terms energy: -153.296990
where:
bonds (distance) C4'-P energy: -28.355
bonds (distance) P-C4' energy: -29.730
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -27.734
tors. eta vs tors. theta energy: -36.926
Dist. restrs. and SS energy: 5.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -402.515371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.515371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.407751 (E_RNA)
where:
Base-Base interactions energy: -268.669
where: short stacking energy: -127.053
Base-Backbone interact. energy: -0.402
local terms energy: -138.336458
where:
bonds (distance) C4'-P energy: -29.019
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -30.672
Dist. restrs. and SS energy: 4.892 (S_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: 296
Temperature: 1.250000
Total energy: -358.674920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.674920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.546112 (E_RNA)
where:
Base-Base interactions energy: -212.634
where: short stacking energy: -115.570
Base-Backbone interact. energy: 0.694
local terms energy: -153.605552
where:
bonds (distance) C4'-P energy: -32.513
bonds (distance) P-C4' energy: -37.883
flat angles C4'-P-C4' energy: -37.353
flat angles P-C4'-P energy: -14.972
tors. eta vs tors. theta energy: -30.884
Dist. restrs. and SS energy: 6.871 (S_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: 296
Temperature: 1.300000
Total energy: -316.178724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.178724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.309309 (E_RNA)
where:
Base-Base interactions energy: -207.547
where: short stacking energy: -88.418
Base-Backbone interact. energy: -0.075
local terms energy: -114.687317
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -32.606
flat angles C4'-P-C4' energy: -17.802
flat angles P-C4'-P energy: -20.925
tors. eta vs tors. theta energy: -16.792
Dist. restrs. and SS energy: 6.131 (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: 1
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -233.152253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.152253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.891770 (E_RNA)
where:
Base-Base interactions energy: -137.257
where: short stacking energy: -77.433
Base-Backbone interact. energy: -0.498
local terms energy: -102.136539
where:
bonds (distance) C4'-P energy: -29.886
bonds (distance) P-C4' energy: -29.404
flat angles C4'-P-C4' energy: -12.586
flat angles P-C4'-P energy: -18.226
tors. eta vs tors. theta energy: -12.035
Dist. restrs. and SS energy: 6.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -583.436874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.436874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.275872 (E_RNA)
where:
Base-Base interactions energy: -413.347
where: short stacking energy: -183.859
Base-Backbone interact. energy: -0.251
local terms energy: -175.854506
where:
bonds (distance) C4'-P energy: -32.819
bonds (distance) P-C4' energy: -31.229
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -54.965
Dist. restrs. and SS energy: 5.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -579.989793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.989793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.709178 (E_RNA)
where:
Base-Base interactions energy: -401.035
where: short stacking energy: -174.299
Base-Backbone interact. energy: 2.858
local terms energy: -187.809056
where:
bonds (distance) C4'-P energy: -37.130
bonds (distance) P-C4' energy: -33.397
flat angles C4'-P-C4' energy: -37.100
flat angles P-C4'-P energy: -22.787
tors. eta vs tors. theta energy: -57.394
Dist. restrs. and SS energy: 5.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -559.304308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.304308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.783947 (E_RNA)
where:
Base-Base interactions energy: -383.415
where: short stacking energy: -170.318
Base-Backbone interact. energy: 0.754
local terms energy: -182.123009
where:
bonds (distance) C4'-P energy: -29.212
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -37.897
flat angles P-C4'-P energy: -30.875
tors. eta vs tors. theta energy: -55.899
Dist. restrs. and SS energy: 5.480 (S_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: 297
Temperature: 1.050000
Total energy: -533.744230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.744230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.571752 (E_RNA)
where:
Base-Base interactions energy: -370.364
where: short stacking energy: -156.838
Base-Backbone interact. energy: -0.067
local terms energy: -169.140064
where:
bonds (distance) C4'-P energy: -30.042
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -35.806
flat angles P-C4'-P energy: -24.587
tors. eta vs tors. theta energy: -51.366
Dist. restrs. and SS energy: 5.828 (S_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: 297
Temperature: 1.100000
Total energy: -453.642147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.642147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.228129 (E_RNA)
where:
Base-Base interactions energy: -295.825
where: short stacking energy: -143.629
Base-Backbone interact. energy: -0.734
local terms energy: -161.669047
where:
bonds (distance) C4'-P energy: -24.337
bonds (distance) P-C4' energy: -35.369
flat angles C4'-P-C4' energy: -35.161
flat angles P-C4'-P energy: -28.739
tors. eta vs tors. theta energy: -38.063
Dist. restrs. and SS energy: 4.586 (S_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: 297
Temperature: 1.150000
Total energy: -443.905393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.905393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.064728 (E_RNA)
where:
Base-Base interactions energy: -287.777
where: short stacking energy: -133.171
Base-Backbone interact. energy: -0.608
local terms energy: -162.680174
where:
bonds (distance) C4'-P energy: -29.135
bonds (distance) P-C4' energy: -41.832
flat angles C4'-P-C4' energy: -34.351
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -35.250
Dist. restrs. and SS energy: 7.159 (S_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: 297
Temperature: 1.200000
Total energy: -420.143905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.143905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.561212 (E_RNA)
where:
Base-Base interactions energy: -288.510
where: short stacking energy: -117.616
Base-Backbone interact. energy: -0.162
local terms energy: -136.888994
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -19.008
tors. eta vs tors. theta energy: -31.659
Dist. restrs. and SS energy: 5.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -363.591025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.591025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.465745 (E_RNA)
where:
Base-Base interactions energy: -236.103
where: short stacking energy: -106.278
Base-Backbone interact. energy: -0.397
local terms energy: -132.965023
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -26.651
flat angles P-C4'-P energy: -18.225
tors. eta vs tors. theta energy: -29.894
Dist. restrs. and SS energy: 5.875 (S_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: 297
Temperature: 1.300000
Total energy: -321.548368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.548368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.127493 (E_RNA)
where:
Base-Base interactions energy: -191.473
where: short stacking energy: -97.324
Base-Backbone interact. energy: -0.155
local terms energy: -138.499468
where:
bonds (distance) C4'-P energy: -23.148
bonds (distance) P-C4' energy: -37.416
flat angles C4'-P-C4' energy: -25.183
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -28.540
Dist. restrs. and SS energy: 8.579 (S_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: 297
Temperature: 1.350000
Total energy: -272.732532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.732532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.766616 (E_RNA)
where:
Base-Base interactions energy: -167.655
where: short stacking energy: -80.281
Base-Backbone interact. energy: 0.020
local terms energy: -110.132092
where:
bonds (distance) C4'-P energy: -28.458
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -4.877
tors. eta vs tors. theta energy: -19.339
Dist. restrs. and SS energy: 5.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -583.188018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.188018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.374575 (E_RNA)
where:
Base-Base interactions energy: -396.801
where: short stacking energy: -175.275
Base-Backbone interact. energy: -0.022
local terms energy: -192.551330
where:
bonds (distance) C4'-P energy: -31.483
bonds (distance) P-C4' energy: -41.153
flat angles C4'-P-C4' energy: -36.060
flat angles P-C4'-P energy: -30.076
tors. eta vs tors. theta energy: -53.779
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -570.446366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.446366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.740192 (E_RNA)
where:
Base-Base interactions energy: -394.953
where: short stacking energy: -171.092
Base-Backbone interact. energy: -0.276
local terms energy: -181.511528
where:
bonds (distance) C4'-P energy: -34.933
bonds (distance) P-C4' energy: -32.782
flat angles C4'-P-C4' energy: -34.763
flat angles P-C4'-P energy: -27.090
tors. eta vs tors. theta energy: -51.945
Dist. restrs. and SS energy: 6.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -543.573698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.573698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.539944 (E_RNA)
where:
Base-Base interactions energy: -371.698
where: short stacking energy: -165.741
Base-Backbone interact. energy: 1.015
local terms energy: -179.856163
where:
bonds (distance) C4'-P energy: -34.615
bonds (distance) P-C4' energy: -35.345
flat angles C4'-P-C4' energy: -36.263
flat angles P-C4'-P energy: -20.649
tors. eta vs tors. theta energy: -52.984
Dist. restrs. and SS energy: 6.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -514.317993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.317993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.122095 (E_RNA)
where:
Base-Base interactions energy: -354.973
where: short stacking energy: -163.794
Base-Backbone interact. energy: 0.367
local terms energy: -165.516510
where:
bonds (distance) C4'-P energy: -17.057
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -40.066
flat angles P-C4'-P energy: -27.444
tors. eta vs tors. theta energy: -49.933
Dist. restrs. and SS energy: 5.804 (S_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: 298
Temperature: 1.100000
Total energy: -471.502662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.502662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.388820 (E_RNA)
where:
Base-Base interactions energy: -325.502
where: short stacking energy: -139.836
Base-Backbone interact. energy: 1.417
local terms energy: -152.304057
where:
bonds (distance) C4'-P energy: -29.258
bonds (distance) P-C4' energy: -28.853
flat angles C4'-P-C4' energy: -27.552
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -41.988
Dist. restrs. and SS energy: 4.886 (S_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: 298
Temperature: 1.150000
Total energy: -448.077046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.077046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.045512 (E_RNA)
where:
Base-Base interactions energy: -297.684
where: short stacking energy: -143.476
Base-Backbone interact. energy: 0.936
local terms energy: -156.297341
where:
bonds (distance) C4'-P energy: -26.556
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -27.316
flat angles P-C4'-P energy: -30.762
tors. eta vs tors. theta energy: -40.595
Dist. restrs. and SS energy: 4.968 (S_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: 298
Temperature: 1.200000
Total energy: -422.603394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.603394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.714924 (E_RNA)
where:
Base-Base interactions energy: -280.801
where: short stacking energy: -123.786
Base-Backbone interact. energy: -0.331
local terms energy: -146.583445
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -35.742
flat angles P-C4'-P energy: -24.934
tors. eta vs tors. theta energy: -32.007
Dist. restrs. and SS energy: 5.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -353.186320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.186320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.135710 (E_RNA)
where:
Base-Base interactions energy: -225.578
where: short stacking energy: -105.136
Base-Backbone interact. energy: -0.056
local terms energy: -132.501831
where:
bonds (distance) C4'-P energy: -25.566
bonds (distance) P-C4' energy: -37.264
flat angles C4'-P-C4' energy: -26.971
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -28.108
Dist. restrs. and SS energy: 4.949 (S_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: 298
Temperature: 1.300000
Total energy: -341.736751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.736751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.697742 (E_RNA)
where:
Base-Base interactions energy: -220.353
where: short stacking energy: -108.759
Base-Backbone interact. energy: -0.454
local terms energy: -128.890807
where:
bonds (distance) C4'-P energy: -24.079
bonds (distance) P-C4' energy: -20.579
flat angles C4'-P-C4' energy: -35.855
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -26.551
Dist. restrs. and SS energy: 7.961 (S_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: 298
Temperature: 1.350000
Total energy: -266.003655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.003655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.872800 (E_RNA)
where:
Base-Base interactions energy: -156.763
where: short stacking energy: -75.781
Base-Backbone interact. energy: -0.657
local terms energy: -113.453043
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -21.072
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -21.994
tors. eta vs tors. theta energy: -9.719
Dist. restrs. and SS energy: 4.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -584.423582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.423582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.866531 (E_RNA)
where:
Base-Base interactions energy: -399.484
where: short stacking energy: -175.158
Base-Backbone interact. energy: -0.029
local terms energy: -191.454234
where:
bonds (distance) C4'-P energy: -30.983
bonds (distance) P-C4' energy: -39.029
flat angles C4'-P-C4' energy: -36.043
flat angles P-C4'-P energy: -30.032
tors. eta vs tors. theta energy: -55.366
Dist. restrs. and SS energy: 5.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -572.884938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.884938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.616146 (E_RNA)
where:
Base-Base interactions energy: -399.455
where: short stacking energy: -188.553
Base-Backbone interact. energy: -0.079
local terms energy: -179.081996
where:
bonds (distance) C4'-P energy: -31.477
bonds (distance) P-C4' energy: -35.224
flat angles C4'-P-C4' energy: -34.239
flat angles P-C4'-P energy: -22.620
tors. eta vs tors. theta energy: -55.521
Dist. restrs. and SS energy: 5.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -544.891228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.891228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.960691 (E_RNA)
where:
Base-Base interactions energy: -369.933
where: short stacking energy: -159.657
Base-Backbone interact. energy: -0.057
local terms energy: -180.971147
where:
bonds (distance) C4'-P energy: -34.138
bonds (distance) P-C4' energy: -36.924
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -29.492
tors. eta vs tors. theta energy: -49.157
Dist. restrs. and SS energy: 6.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -536.964753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.964753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.423949 (E_RNA)
where:
Base-Base interactions energy: -367.854
where: short stacking energy: -158.430
Base-Backbone interact. energy: -0.902
local terms energy: -174.667454
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -33.812
flat angles C4'-P-C4' energy: -40.246
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -51.886
Dist. restrs. and SS energy: 6.459 (S_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: 299
Temperature: 1.100000
Total energy: -495.420370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.420370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.731487 (E_RNA)
where:
Base-Base interactions energy: -340.249
where: short stacking energy: -138.969
Base-Backbone interact. energy: -1.940
local terms energy: -159.542188
where:
bonds (distance) C4'-P energy: -31.084
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -40.690
Dist. restrs. and SS energy: 6.311 (S_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: 299
Temperature: 1.150000
Total energy: -462.245219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.245219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.419310 (E_RNA)
where:
Base-Base interactions energy: -300.365
where: short stacking energy: -131.074
Base-Backbone interact. energy: -0.479
local terms energy: -166.575199
where:
bonds (distance) C4'-P energy: -33.852
bonds (distance) P-C4' energy: -39.002
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -41.231
Dist. restrs. and SS energy: 5.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -433.238618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.238618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.615381 (E_RNA)
where:
Base-Base interactions energy: -293.993
where: short stacking energy: -116.120
Base-Backbone interact. energy: -0.637
local terms energy: -143.984915
where:
bonds (distance) C4'-P energy: -29.485
bonds (distance) P-C4' energy: -23.563
flat angles C4'-P-C4' energy: -30.632
flat angles P-C4'-P energy: -23.778
tors. eta vs tors. theta energy: -36.527
Dist. restrs. and SS energy: 5.377 (S_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: 299
Temperature: 1.250000
Total energy: -351.939726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.939726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.476643 (E_RNA)
where:
Base-Base interactions energy: -231.109
where: short stacking energy: -105.202
Base-Backbone interact. energy: -1.545
local terms energy: -127.823221
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -29.341
flat angles C4'-P-C4' energy: -27.498
flat angles P-C4'-P energy: -16.922
tors. eta vs tors. theta energy: -24.245
Dist. restrs. and SS energy: 8.537 (S_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: 299
Temperature: 1.300000
Total energy: -333.585264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.585264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.836820 (E_RNA)
where:
Base-Base interactions energy: -224.264
where: short stacking energy: -100.125
Base-Backbone interact. energy: 0.380
local terms energy: -114.952968
where:
bonds (distance) C4'-P energy: -21.945
bonds (distance) P-C4' energy: -25.989
flat angles C4'-P-C4' energy: -24.346
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -20.188
Dist. restrs. and SS energy: 5.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -267.737781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.737781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.830736 (E_RNA)
where:
Base-Base interactions energy: -164.320
where: short stacking energy: -79.104
Base-Backbone interact. energy: -0.547
local terms energy: -108.964375
where:
bonds (distance) C4'-P energy: -22.411
bonds (distance) P-C4' energy: -20.491
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -17.848
tors. eta vs tors. theta energy: -18.666
Dist. restrs. and SS energy: 6.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -581.481301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.481301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.694035 (E_RNA)
where:
Base-Base interactions energy: -392.881
where: short stacking energy: -177.548
Base-Backbone interact. energy: -0.066
local terms energy: -193.859674
where:
bonds (distance) C4'-P energy: -31.403
bonds (distance) P-C4' energy: -38.585
flat angles C4'-P-C4' energy: -36.694
flat angles P-C4'-P energy: -28.523
tors. eta vs tors. theta energy: -58.654
Dist. restrs. and SS energy: 5.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -577.816017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.816017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.318750 (E_RNA)
where:
Base-Base interactions energy: -393.058
where: short stacking energy: -165.178
Base-Backbone interact. energy: -0.283
local terms energy: -189.977941
where:
bonds (distance) C4'-P energy: -33.642
bonds (distance) P-C4' energy: -37.801
flat angles C4'-P-C4' energy: -37.528
flat angles P-C4'-P energy: -24.702
tors. eta vs tors. theta energy: -56.305
Dist. restrs. and SS energy: 5.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -541.000577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.000577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.100692 (E_RNA)
where:
Base-Base interactions energy: -374.574
where: short stacking energy: -157.697
Base-Backbone interact. energy: -0.250
local terms energy: -172.276998
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -34.749
flat angles C4'-P-C4' energy: -37.346
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -52.802
Dist. restrs. and SS energy: 6.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -517.767407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.767407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.155572 (E_RNA)
where:
Base-Base interactions energy: -353.868
where: short stacking energy: -158.133
Base-Backbone interact. energy: -0.043
local terms energy: -172.422250
where:
bonds (distance) C4'-P energy: -26.325
bonds (distance) P-C4' energy: -29.798
flat angles C4'-P-C4' energy: -35.630
flat angles P-C4'-P energy: -29.601
tors. eta vs tors. theta energy: -51.068
Dist. restrs. and SS energy: 6.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -496.598890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.598890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.992004 (E_RNA)
where:
Base-Base interactions energy: -339.554
where: short stacking energy: -145.874
Base-Backbone interact. energy: -0.010
local terms energy: -162.427314
where:
bonds (distance) C4'-P energy: -36.068
bonds (distance) P-C4' energy: -32.732
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -39.676
Dist. restrs. and SS energy: 5.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -468.144905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.144905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.458149 (E_RNA)
where:
Base-Base interactions energy: -306.110
where: short stacking energy: -131.098
Base-Backbone interact. energy: -1.177
local terms energy: -168.171639
where:
bonds (distance) C4'-P energy: -29.617
bonds (distance) P-C4' energy: -29.141
flat angles C4'-P-C4' energy: -37.203
flat angles P-C4'-P energy: -32.112
tors. eta vs tors. theta energy: -40.097
Dist. restrs. and SS energy: 7.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -376.112566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.112566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.630261 (E_RNA)
where:
Base-Base interactions energy: -247.876
where: short stacking energy: -115.309
Base-Backbone interact. energy: -0.237
local terms energy: -135.516682
where:
bonds (distance) C4'-P energy: -33.592
bonds (distance) P-C4' energy: -31.486
flat angles C4'-P-C4' energy: -25.864
flat angles P-C4'-P energy: -14.247
tors. eta vs tors. theta energy: -30.328
Dist. restrs. and SS energy: 7.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -408.928614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.928614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.731838 (E_RNA)
where:
Base-Base interactions energy: -279.170
where: short stacking energy: -122.021
Base-Backbone interact. energy: -0.481
local terms energy: -135.081250
where:
bonds (distance) C4'-P energy: -30.984
bonds (distance) P-C4' energy: -30.640
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -17.072
tors. eta vs tors. theta energy: -27.318
Dist. restrs. and SS energy: 5.803 (S_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: 300
Temperature: 1.300000
Total energy: -289.082672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.082672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.845722 (E_RNA)
where:
Base-Base interactions energy: -175.693
where: short stacking energy: -93.317
Base-Backbone interact. energy: -0.218
local terms energy: -118.934526
where:
bonds (distance) C4'-P energy: -27.847
bonds (distance) P-C4' energy: -25.784
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -16.905
tors. eta vs tors. theta energy: -17.209
Dist. restrs. and SS energy: 5.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -291.964974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.964974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.929073 (E_RNA)
where:
Base-Base interactions energy: -182.281
where: short stacking energy: -85.168
Base-Backbone interact. energy: -0.119
local terms energy: -115.529359
where:
bonds (distance) C4'-P energy: -23.043
bonds (distance) P-C4' energy: -32.460
flat angles C4'-P-C4' energy: -23.587
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -15.407
Dist. restrs. and SS energy: 5.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -592.019251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.019251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.238597 (E_RNA)
where:
Base-Base interactions energy: -399.399
where: short stacking energy: -175.184
Base-Backbone interact. energy: -0.747
local terms energy: -198.092406
where:
bonds (distance) C4'-P energy: -33.846
bonds (distance) P-C4' energy: -36.256
flat angles C4'-P-C4' energy: -39.048
flat angles P-C4'-P energy: -29.892
tors. eta vs tors. theta energy: -59.051
Dist. restrs. and SS energy: 6.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -565.922680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.922680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.409848 (E_RNA)
where:
Base-Base interactions energy: -389.145
where: short stacking energy: -174.448
Base-Backbone interact. energy: -0.764
local terms energy: -181.500803
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -37.258
flat angles C4'-P-C4' energy: -37.083
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -53.723
Dist. restrs. and SS energy: 5.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -534.693813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.693813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.225416 (E_RNA)
where:
Base-Base interactions energy: -372.927
where: short stacking energy: -147.550
Base-Backbone interact. energy: -0.379
local terms energy: -166.919881
where:
bonds (distance) C4'-P energy: -23.488
bonds (distance) P-C4' energy: -35.883
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -51.103
Dist. restrs. and SS energy: 5.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -552.305523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.305523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.118962 (E_RNA)
where:
Base-Base interactions energy: -380.743
where: short stacking energy: -170.511
Base-Backbone interact. energy: -0.714
local terms energy: -177.489330
where:
bonds (distance) C4'-P energy: -34.579
bonds (distance) P-C4' energy: -33.953
flat angles C4'-P-C4' energy: -32.498
flat angles P-C4'-P energy: -26.136
tors. eta vs tors. theta energy: -50.323
Dist. restrs. and SS energy: 5.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -486.364340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.364340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.902487 (E_RNA)
where:
Base-Base interactions energy: -334.836
where: short stacking energy: -155.687
Base-Backbone interact. energy: 1.765
local terms energy: -158.831317
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -32.491
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -46.354
Dist. restrs. and SS energy: 5.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -489.440829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.440829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.715453 (E_RNA)
where:
Base-Base interactions energy: -346.498
where: short stacking energy: -148.847
Base-Backbone interact. energy: -0.231
local terms energy: -148.986185
where:
bonds (distance) C4'-P energy: -24.648
bonds (distance) P-C4' energy: -30.616
flat angles C4'-P-C4' energy: -34.728
flat angles P-C4'-P energy: -12.447
tors. eta vs tors. theta energy: -46.547
Dist. restrs. and SS energy: 6.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -368.818143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.818143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.054802 (E_RNA)
where:
Base-Base interactions energy: -252.086
where: short stacking energy: -88.726
Base-Backbone interact. energy: -0.325
local terms energy: -123.644002
where:
bonds (distance) C4'-P energy: -30.061
bonds (distance) P-C4' energy: -36.991
flat angles C4'-P-C4' energy: -20.199
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -14.729
Dist. restrs. and SS energy: 7.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -406.572872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.572872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.518311 (E_RNA)
where:
Base-Base interactions energy: -287.748
where: short stacking energy: -120.478
Base-Backbone interact. energy: -0.508
local terms energy: -124.261830
where:
bonds (distance) C4'-P energy: -20.536
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -26.185
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -27.020
Dist. restrs. and SS energy: 5.945 (S_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: 301
Temperature: 1.300000
Total energy: -274.614132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.614132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.153623 (E_RNA)
where:
Base-Base interactions energy: -177.309
where: short stacking energy: -80.479
Base-Backbone interact. energy: 0.176
local terms energy: -102.021017
where:
bonds (distance) C4'-P energy: -29.911
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -16.731
flat angles P-C4'-P energy: -13.982
tors. eta vs tors. theta energy: -13.605
Dist. restrs. and SS energy: 4.539 (S_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: 301
Temperature: 1.350000
Total energy: -310.797523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.797523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.827269 (E_RNA)
where:
Base-Base interactions energy: -206.480
where: short stacking energy: -93.579
Base-Backbone interact. energy: 1.343
local terms energy: -113.690065
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -25.864
flat angles C4'-P-C4' energy: -26.517
flat angles P-C4'-P energy: -17.766
tors. eta vs tors. theta energy: -15.106
Dist. restrs. and SS energy: 8.030 (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: 6
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -564.956367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.956367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.522196 (E_RNA)
where:
Base-Base interactions energy: -389.209
where: short stacking energy: -173.009
Base-Backbone interact. energy: -0.029
local terms energy: -182.284183
where:
bonds (distance) C4'-P energy: -33.539
bonds (distance) P-C4' energy: -34.536
flat angles C4'-P-C4' energy: -35.384
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -52.598
Dist. restrs. and SS energy: 6.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -560.856146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.856146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.277180 (E_RNA)
where:
Base-Base interactions energy: -375.672
where: short stacking energy: -161.163
Base-Backbone interact. energy: -0.026
local terms energy: -190.579263
where:
bonds (distance) C4'-P energy: -35.934
bonds (distance) P-C4' energy: -36.174
flat angles C4'-P-C4' energy: -37.204
flat angles P-C4'-P energy: -31.161
tors. eta vs tors. theta energy: -50.106
Dist. restrs. and SS energy: 5.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -547.855855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.855855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.315154 (E_RNA)
where:
Base-Base interactions energy: -376.031
where: short stacking energy: -173.592
Base-Backbone interact. energy: -0.157
local terms energy: -177.127212
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -34.500
flat angles C4'-P-C4' energy: -36.083
flat angles P-C4'-P energy: -24.900
tors. eta vs tors. theta energy: -55.201
Dist. restrs. and SS energy: 5.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -540.979587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.979587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.510642 (E_RNA)
where:
Base-Base interactions energy: -377.556
where: short stacking energy: -159.576
Base-Backbone interact. energy: 3.300
local terms energy: -172.254678
where:
bonds (distance) C4'-P energy: -30.906
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -38.085
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -48.983
Dist. restrs. and SS energy: 5.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -503.381159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.381159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.878479 (E_RNA)
where:
Base-Base interactions energy: -342.847
where: short stacking energy: -148.771
Base-Backbone interact. energy: -0.124
local terms energy: -166.907418
where:
bonds (distance) C4'-P energy: -28.041
bonds (distance) P-C4' energy: -34.621
flat angles C4'-P-C4' energy: -35.588
flat angles P-C4'-P energy: -23.827
tors. eta vs tors. theta energy: -44.830
Dist. restrs. and SS energy: 6.497 (S_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: 302
Temperature: 1.150000
Total energy: -496.733042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.733042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.853220 (E_RNA)
where:
Base-Base interactions energy: -336.707
where: short stacking energy: -153.893
Base-Backbone interact. energy: 0.539
local terms energy: -165.685376
where:
bonds (distance) C4'-P energy: -33.367
bonds (distance) P-C4' energy: -31.150
flat angles C4'-P-C4' energy: -32.834
flat angles P-C4'-P energy: -22.320
tors. eta vs tors. theta energy: -46.015
Dist. restrs. and SS energy: 5.120 (S_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: 302
Temperature: 1.200000
Total energy: -376.258711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.258711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.813465 (E_RNA)
where:
Base-Base interactions energy: -242.013
where: short stacking energy: -110.918
Base-Backbone interact. energy: -1.358
local terms energy: -140.441956
where:
bonds (distance) C4'-P energy: -33.104
bonds (distance) P-C4' energy: -24.885
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -25.377
Dist. restrs. and SS energy: 7.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -376.362205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.362205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.243581 (E_RNA)
where:
Base-Base interactions energy: -247.570
where: short stacking energy: -110.129
Base-Backbone interact. energy: -0.578
local terms energy: -134.095726
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -18.755
tors. eta vs tors. theta energy: -28.980
Dist. restrs. and SS energy: 5.881 (S_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: 302
Temperature: 1.300000
Total energy: -326.063921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.063921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.457391 (E_RNA)
where:
Base-Base interactions energy: -222.502
where: short stacking energy: -95.020
Base-Backbone interact. energy: -0.285
local terms energy: -109.669714
where:
bonds (distance) C4'-P energy: -22.892
bonds (distance) P-C4' energy: -23.235
flat angles C4'-P-C4' energy: -22.498
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -20.910
Dist. restrs. and SS energy: 6.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -293.209342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.209342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.388565 (E_RNA)
where:
Base-Base interactions energy: -162.917
where: short stacking energy: -80.079
Base-Backbone interact. energy: -0.033
local terms energy: -135.438631
where:
bonds (distance) C4'-P energy: -25.602
bonds (distance) P-C4' energy: -36.283
flat angles C4'-P-C4' energy: -28.533
flat angles P-C4'-P energy: -23.590
tors. eta vs tors. theta energy: -21.432
Dist. restrs. and SS energy: 5.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -570.308509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.308509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.886863 (E_RNA)
where:
Base-Base interactions energy: -393.101
where: short stacking energy: -173.570
Base-Backbone interact. energy: -0.309
local terms energy: -182.476901
where:
bonds (distance) C4'-P energy: -35.394
bonds (distance) P-C4' energy: -33.434
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -27.889
tors. eta vs tors. theta energy: -52.841
Dist. restrs. and SS energy: 5.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -537.039453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.039453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.542691 (E_RNA)
where:
Base-Base interactions energy: -381.497
where: short stacking energy: -159.542
Base-Backbone interact. energy: -0.083
local terms energy: -161.963018
where:
bonds (distance) C4'-P energy: -27.884
bonds (distance) P-C4' energy: -31.613
flat angles C4'-P-C4' energy: -36.459
flat angles P-C4'-P energy: -21.502
tors. eta vs tors. theta energy: -44.506
Dist. restrs. and SS energy: 6.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -553.922543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.922543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.214388 (E_RNA)
where:
Base-Base interactions energy: -391.595
where: short stacking energy: -162.502
Base-Backbone interact. energy: 1.800
local terms energy: -169.498415
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -29.941
flat angles C4'-P-C4' energy: -35.545
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -55.857
Dist. restrs. and SS energy: 5.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -535.243146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.243146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.750823 (E_RNA)
where:
Base-Base interactions energy: -368.827
where: short stacking energy: -164.775
Base-Backbone interact. energy: 0.816
local terms energy: -172.739830
where:
bonds (distance) C4'-P energy: -30.648
bonds (distance) P-C4' energy: -32.929
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -54.121
Dist. restrs. and SS energy: 5.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -495.098863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.098863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.603545 (E_RNA)
where:
Base-Base interactions energy: -325.557
where: short stacking energy: -143.923
Base-Backbone interact. energy: -1.497
local terms energy: -174.549710
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -36.619
flat angles C4'-P-C4' energy: -35.229
flat angles P-C4'-P energy: -29.631
tors. eta vs tors. theta energy: -43.196
Dist. restrs. and SS energy: 6.505 (S_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: 303
Temperature: 1.150000
Total energy: -522.168863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.168863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.914305 (E_RNA)
where:
Base-Base interactions energy: -367.477
where: short stacking energy: -161.781
Base-Backbone interact. energy: -0.077
local terms energy: -161.360127
where:
bonds (distance) C4'-P energy: -21.080
bonds (distance) P-C4' energy: -36.570
flat angles C4'-P-C4' energy: -35.538
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -43.837
Dist. restrs. and SS energy: 6.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -350.092967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.092967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.274995 (E_RNA)
where:
Base-Base interactions energy: -232.672
where: short stacking energy: -98.104
Base-Backbone interact. energy: -1.377
local terms energy: -123.225335
where:
bonds (distance) C4'-P energy: -18.228
bonds (distance) P-C4' energy: -32.726
flat angles C4'-P-C4' energy: -27.006
flat angles P-C4'-P energy: -18.661
tors. eta vs tors. theta energy: -26.605
Dist. restrs. and SS energy: 7.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -426.793093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.793093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.184521 (E_RNA)
where:
Base-Base interactions energy: -283.981
where: short stacking energy: -124.267
Base-Backbone interact. energy: 0.246
local terms energy: -149.449416
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -31.865
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -34.967
Dist. restrs. and SS energy: 6.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -330.362864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.362864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.329583 (E_RNA)
where:
Base-Base interactions energy: -215.610
where: short stacking energy: -106.806
Base-Backbone interact. energy: 0.456
local terms energy: -122.175422
where:
bonds (distance) C4'-P energy: -19.778
bonds (distance) P-C4' energy: -32.440
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -14.796
tors. eta vs tors. theta energy: -28.137
Dist. restrs. and SS energy: 6.967 (S_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: 303
Temperature: 1.350000
Total energy: -289.745798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.745798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.068843 (E_RNA)
where:
Base-Base interactions energy: -179.912
where: short stacking energy: -73.199
Base-Backbone interact. energy: -0.444
local terms energy: -114.712483
where:
bonds (distance) C4'-P energy: -27.251
bonds (distance) P-C4' energy: -26.946
flat angles C4'-P-C4' energy: -22.850
flat angles P-C4'-P energy: -15.301
tors. eta vs tors. theta energy: -22.365
Dist. restrs. and SS energy: 5.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -579.526742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.526742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.859542 (E_RNA)
where:
Base-Base interactions energy: -405.343
where: short stacking energy: -186.240
Base-Backbone interact. energy: -0.031
local terms energy: -179.486101
where:
bonds (distance) C4'-P energy: -31.001
bonds (distance) P-C4' energy: -33.709
flat angles C4'-P-C4' energy: -31.412
flat angles P-C4'-P energy: -27.904
tors. eta vs tors. theta energy: -55.460
Dist. restrs. and SS energy: 5.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -526.287220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.287220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.574070 (E_RNA)
where:
Base-Base interactions energy: -365.781
where: short stacking energy: -147.590
Base-Backbone interact. energy: -0.110
local terms energy: -166.683108
where:
bonds (distance) C4'-P energy: -28.673
bonds (distance) P-C4' energy: -36.092
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -46.806
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -581.970192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.970192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.435116 (E_RNA)
where:
Base-Base interactions energy: -401.890
where: short stacking energy: -182.208
Base-Backbone interact. energy: -0.658
local terms energy: -184.886638
where:
bonds (distance) C4'-P energy: -28.326
bonds (distance) P-C4' energy: -29.495
flat angles C4'-P-C4' energy: -40.448
flat angles P-C4'-P energy: -28.423
tors. eta vs tors. theta energy: -58.195
Dist. restrs. and SS energy: 5.465 (S_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: 304
Temperature: 1.050000
Total energy: -528.593902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.593902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.371256 (E_RNA)
where:
Base-Base interactions energy: -373.976
where: short stacking energy: -152.224
Base-Backbone interact. energy: -0.097
local terms energy: -160.297735
where:
bonds (distance) C4'-P energy: -26.248
bonds (distance) P-C4' energy: -32.168
flat angles C4'-P-C4' energy: -28.089
flat angles P-C4'-P energy: -20.336
tors. eta vs tors. theta energy: -53.457
Dist. restrs. and SS energy: 5.777 (S_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: 304
Temperature: 1.100000
Total energy: -514.053337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.053337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.859739 (E_RNA)
where:
Base-Base interactions energy: -344.664
where: short stacking energy: -151.053
Base-Backbone interact. energy: -0.128
local terms energy: -175.068046
where:
bonds (distance) C4'-P energy: -34.164
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -35.631
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -51.669
Dist. restrs. and SS energy: 5.806 (S_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: 304
Temperature: 1.150000
Total energy: -465.152946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.152946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.086753 (E_RNA)
where:
Base-Base interactions energy: -320.513
where: short stacking energy: -149.773
Base-Backbone interact. energy: -0.128
local terms energy: -154.445658
where:
bonds (distance) C4'-P energy: -33.186
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -40.520
Dist. restrs. and SS energy: 9.934 (S_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: 304
Temperature: 1.200000
Total energy: -429.283479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.283479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.807346 (E_RNA)
where:
Base-Base interactions energy: -292.531
where: short stacking energy: -124.370
Base-Backbone interact. energy: -0.164
local terms energy: -142.112292
where:
bonds (distance) C4'-P energy: -33.984
bonds (distance) P-C4' energy: -19.255
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -41.101
Dist. restrs. and SS energy: 5.524 (S_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: 304
Temperature: 1.250000
Total energy: -373.339791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.339791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.386739 (E_RNA)
where:
Base-Base interactions energy: -257.845
where: short stacking energy: -114.256
Base-Backbone interact. energy: -0.763
local terms energy: -123.779096
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -33.183
flat angles C4'-P-C4' energy: -28.588
flat angles P-C4'-P energy: -9.410
tors. eta vs tors. theta energy: -28.478
Dist. restrs. and SS energy: 9.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -334.484653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.484653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.673032 (E_RNA)
where:
Base-Base interactions energy: -202.518
where: short stacking energy: -95.383
Base-Backbone interact. energy: 0.619
local terms energy: -137.774578
where:
bonds (distance) C4'-P energy: -22.764
bonds (distance) P-C4' energy: -31.937
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -22.160
tors. eta vs tors. theta energy: -27.555
Dist. restrs. and SS energy: 5.188 (S_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: 304
Temperature: 1.350000
Total energy: -252.141640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.141640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.136530 (E_RNA)
where:
Base-Base interactions energy: -141.396
where: short stacking energy: -69.994
Base-Backbone interact. energy: 1.093
local terms energy: -117.833771
where:
bonds (distance) C4'-P energy: -32.036
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -12.955
tors. eta vs tors. theta energy: -8.118
Dist. restrs. and SS energy: 5.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -583.322561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.322561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.766008 (E_RNA)
where:
Base-Base interactions energy: -407.051
where: short stacking energy: -183.199
Base-Backbone interact. energy: -0.316
local terms energy: -182.398548
where:
bonds (distance) C4'-P energy: -36.130
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -38.453
flat angles P-C4'-P energy: -26.678
tors. eta vs tors. theta energy: -55.390
Dist. restrs. and SS energy: 6.443 (S_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: 305
Temperature: 0.950000
Total energy: -574.649212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.649212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.870491 (E_RNA)
where:
Base-Base interactions energy: -394.812
where: short stacking energy: -172.273
Base-Backbone interact. energy: -0.545
local terms energy: -185.665768
where:
bonds (distance) C4'-P energy: -37.257
bonds (distance) P-C4' energy: -32.541
flat angles C4'-P-C4' energy: -37.584
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -53.305
Dist. restrs. and SS energy: 6.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -537.202366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.202366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.590151 (E_RNA)
where:
Base-Base interactions energy: -378.085
where: short stacking energy: -160.770
Base-Backbone interact. energy: -1.220
local terms energy: -164.284875
where:
bonds (distance) C4'-P energy: -30.283
bonds (distance) P-C4' energy: -31.039
flat angles C4'-P-C4' energy: -35.357
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -47.223
Dist. restrs. and SS energy: 6.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -520.304060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.304060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.589044 (E_RNA)
where:
Base-Base interactions energy: -349.151
where: short stacking energy: -163.480
Base-Backbone interact. energy: -0.686
local terms energy: -175.751970
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -37.698
flat angles C4'-P-C4' energy: -37.959
flat angles P-C4'-P energy: -27.063
tors. eta vs tors. theta energy: -48.907
Dist. restrs. and SS energy: 5.285 (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: 3
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -499.262788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.262788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.813944 (E_RNA)
where:
Base-Base interactions energy: -343.145
where: short stacking energy: -146.626
Base-Backbone interact. energy: -0.461
local terms energy: -161.207716
where:
bonds (distance) C4'-P energy: -31.945
bonds (distance) P-C4' energy: -25.296
flat angles C4'-P-C4' energy: -33.180
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -48.389
Dist. restrs. and SS energy: 5.551 (S_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: 305
Temperature: 1.150000
Total energy: -476.057749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.057749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.461985 (E_RNA)
where:
Base-Base interactions energy: -334.258
where: short stacking energy: -136.472
Base-Backbone interact. energy: -1.370
local terms energy: -146.833709
where:
bonds (distance) C4'-P energy: -28.025
bonds (distance) P-C4' energy: -34.122
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -21.343
tors. eta vs tors. theta energy: -34.866
Dist. restrs. and SS energy: 6.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -395.643273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.643273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.074794 (E_RNA)
where:
Base-Base interactions energy: -255.127
where: short stacking energy: -116.257
Base-Backbone interact. energy: -0.280
local terms energy: -145.667752
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -38.371
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -31.557
Dist. restrs. and SS energy: 5.432 (S_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: 305
Temperature: 1.250000
Total energy: -327.654159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.654159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.790963 (E_RNA)
where:
Base-Base interactions energy: -212.034
where: short stacking energy: -95.321
Base-Backbone interact. energy: -0.722
local terms energy: -120.034848
where:
bonds (distance) C4'-P energy: -30.815
bonds (distance) P-C4' energy: -32.104
flat angles C4'-P-C4' energy: -23.047
flat angles P-C4'-P energy: -12.508
tors. eta vs tors. theta energy: -21.561
Dist. restrs. and SS energy: 5.137 (S_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: 305
Temperature: 1.300000
Total energy: -300.665508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.665508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.550076 (E_RNA)
where:
Base-Base interactions energy: -191.041
where: short stacking energy: -85.054
Base-Backbone interact. energy: -1.761
local terms energy: -119.748382
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -33.650
flat angles C4'-P-C4' energy: -27.566
flat angles P-C4'-P energy: -16.651
tors. eta vs tors. theta energy: -16.090
Dist. restrs. and SS energy: 11.885 (S_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: 305
Temperature: 1.350000
Total energy: -231.559208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.559208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.530342 (E_RNA)
where:
Base-Base interactions energy: -140.361
where: short stacking energy: -72.600
Base-Backbone interact. energy: -0.360
local terms energy: -95.809391
where:
bonds (distance) C4'-P energy: -26.216
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -22.350
flat angles P-C4'-P energy: -9.668
tors. eta vs tors. theta energy: -7.420
Dist. restrs. and SS energy: 4.971 (S_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: 306
Temperature: 0.900000
Total energy: -590.045686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.045686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.488847 (E_RNA)
where:
Base-Base interactions energy: -403.679
where: short stacking energy: -182.465
Base-Backbone interact. energy: -0.701
local terms energy: -191.108825
where:
bonds (distance) C4'-P energy: -33.548
bonds (distance) P-C4' energy: -30.532
flat angles C4'-P-C4' energy: -40.479
flat angles P-C4'-P energy: -26.692
tors. eta vs tors. theta energy: -59.857
Dist. restrs. and SS energy: 5.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -570.087528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.087528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.579354 (E_RNA)
where:
Base-Base interactions energy: -386.246
where: short stacking energy: -178.170
Base-Backbone interact. energy: -0.347
local terms energy: -188.986495
where:
bonds (distance) C4'-P energy: -35.199
bonds (distance) P-C4' energy: -39.200
flat angles C4'-P-C4' energy: -34.118
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -58.333
Dist. restrs. and SS energy: 5.492 (S_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: 306
Temperature: 1.000000
Total energy: -525.142664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.142664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.478851 (E_RNA)
where:
Base-Base interactions energy: -369.071
where: short stacking energy: -154.874
Base-Backbone interact. energy: -0.447
local terms energy: -162.961435
where:
bonds (distance) C4'-P energy: -24.534
bonds (distance) P-C4' energy: -34.630
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -17.562
tors. eta vs tors. theta energy: -51.351
Dist. restrs. and SS energy: 7.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -511.495986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.495986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.458508 (E_RNA)
where:
Base-Base interactions energy: -348.182
where: short stacking energy: -172.668
Base-Backbone interact. energy: -0.003
local terms energy: -168.273796
where:
bonds (distance) C4'-P energy: -32.722
bonds (distance) P-C4' energy: -32.486
flat angles C4'-P-C4' energy: -28.928
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -51.919
Dist. restrs. and SS energy: 4.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -479.312158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.312158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.324221 (E_RNA)
where:
Base-Base interactions energy: -313.227
where: short stacking energy: -140.430
Base-Backbone interact. energy: -0.074
local terms energy: -171.022904
where:
bonds (distance) C4'-P energy: -34.417
bonds (distance) P-C4' energy: -37.901
flat angles C4'-P-C4' energy: -37.322
flat angles P-C4'-P energy: -18.629
tors. eta vs tors. theta energy: -42.754
Dist. restrs. and SS energy: 5.012 (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: 5
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -484.338166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.338166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.065121 (E_RNA)
where:
Base-Base interactions energy: -338.055
where: short stacking energy: -141.746
Base-Backbone interact. energy: -0.608
local terms energy: -151.402594
where:
bonds (distance) C4'-P energy: -31.576
bonds (distance) P-C4' energy: -24.393
flat angles C4'-P-C4' energy: -32.887
flat angles P-C4'-P energy: -22.784
tors. eta vs tors. theta energy: -39.763
Dist. restrs. and SS energy: 5.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -416.679856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.679856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.686151 (E_RNA)
where:
Base-Base interactions energy: -273.947
where: short stacking energy: -131.804
Base-Backbone interact. energy: 0.290
local terms energy: -149.029719
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -39.586
Dist. restrs. and SS energy: 6.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -310.977062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.977062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.693913 (E_RNA)
where:
Base-Base interactions energy: -180.074
where: short stacking energy: -85.850
Base-Backbone interact. energy: -1.292
local terms energy: -136.327872
where:
bonds (distance) C4'-P energy: -30.399
bonds (distance) P-C4' energy: -39.269
flat angles C4'-P-C4' energy: -23.583
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -21.511
Dist. restrs. and SS energy: 6.717 (S_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: 306
Temperature: 1.300000
Total energy: -335.643276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.643276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.909131 (E_RNA)
where:
Base-Base interactions energy: -210.084
where: short stacking energy: -101.524
Base-Backbone interact. energy: -0.855
local terms energy: -132.942684
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -33.969
flat angles C4'-P-C4' energy: -25.614
flat angles P-C4'-P energy: -18.561
tors. eta vs tors. theta energy: -28.339
Dist. restrs. and SS energy: 7.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -260.419389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.419389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.269084 (E_RNA)
where:
Base-Base interactions energy: -160.279
where: short stacking energy: -84.966
Base-Backbone interact. energy: -2.024
local terms energy: -102.965865
where:
bonds (distance) C4'-P energy: -20.569
bonds (distance) P-C4' energy: -27.931
flat angles C4'-P-C4' energy: -32.049
flat angles P-C4'-P energy: -9.229
tors. eta vs tors. theta energy: -13.188
Dist. restrs. and SS energy: 4.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -585.549822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.549822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.819194 (E_RNA)
where:
Base-Base interactions energy: -397.779
where: short stacking energy: -180.513
Base-Backbone interact. energy: -0.477
local terms energy: -192.562441
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -36.415
flat angles C4'-P-C4' energy: -42.468
flat angles P-C4'-P energy: -25.286
tors. eta vs tors. theta energy: -57.603
Dist. restrs. and SS energy: 5.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -535.964620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.964620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.557218 (E_RNA)
where:
Base-Base interactions energy: -363.107
where: short stacking energy: -156.410
Base-Backbone interact. energy: -0.770
local terms energy: -178.350125
where:
bonds (distance) C4'-P energy: -38.954
bonds (distance) P-C4' energy: -36.648
flat angles C4'-P-C4' energy: -36.522
flat angles P-C4'-P energy: -23.848
tors. eta vs tors. theta energy: -42.379
Dist. restrs. and SS energy: 5.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -550.569250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.569250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.577356 (E_RNA)
where:
Base-Base interactions energy: -396.199
where: short stacking energy: -173.142
Base-Backbone interact. energy: 0.256
local terms energy: -160.634564
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -31.405
flat angles C4'-P-C4' energy: -30.236
flat angles P-C4'-P energy: -21.300
tors. eta vs tors. theta energy: -54.070
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -522.483456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.483456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.378108 (E_RNA)
where:
Base-Base interactions energy: -363.849
where: short stacking energy: -165.705
Base-Backbone interact. energy: -0.024
local terms energy: -164.739028
where:
bonds (distance) C4'-P energy: -26.273
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -29.013
flat angles P-C4'-P energy: -24.329
tors. eta vs tors. theta energy: -53.667
Dist. restrs. and SS energy: 5.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -481.145638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.145638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.006907 (E_RNA)
where:
Base-Base interactions energy: -343.295
where: short stacking energy: -153.420
Base-Backbone interact. energy: 0.828
local terms energy: -144.540156
where:
bonds (distance) C4'-P energy: -28.439
bonds (distance) P-C4' energy: -17.286
flat angles C4'-P-C4' energy: -33.921
flat angles P-C4'-P energy: -19.013
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 5.861 (S_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: 307
Temperature: 1.150000
Total energy: -416.247118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.247118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.664071 (E_RNA)
where:
Base-Base interactions energy: -284.003
where: short stacking energy: -126.436
Base-Backbone interact. energy: -0.250
local terms energy: -138.411377
where:
bonds (distance) C4'-P energy: -31.649
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -14.264
tors. eta vs tors. theta energy: -32.441
Dist. restrs. and SS energy: 6.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -444.772361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.772361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.696087 (E_RNA)
where:
Base-Base interactions energy: -296.379
where: short stacking energy: -139.161
Base-Backbone interact. energy: -0.542
local terms energy: -154.774910
where:
bonds (distance) C4'-P energy: -36.163
bonds (distance) P-C4' energy: -34.409
flat angles C4'-P-C4' energy: -32.570
flat angles P-C4'-P energy: -16.256
tors. eta vs tors. theta energy: -35.378
Dist. restrs. and SS energy: 6.924 (S_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: 307
Temperature: 1.250000
Total energy: -360.337757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.337757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.264466 (E_RNA)
where:
Base-Base interactions energy: -243.264
where: short stacking energy: -107.803
Base-Backbone interact. energy: 1.973
local terms energy: -127.083908
where:
bonds (distance) C4'-P energy: -27.754
bonds (distance) P-C4' energy: -37.304
flat angles C4'-P-C4' energy: -19.579
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -22.831
Dist. restrs. and SS energy: 7.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -306.738064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.738064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.979210 (E_RNA)
where:
Base-Base interactions energy: -188.684
where: short stacking energy: -91.949
Base-Backbone interact. energy: -0.500
local terms energy: -124.795561
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -33.509
flat angles C4'-P-C4' energy: -27.275
flat angles P-C4'-P energy: -16.346
tors. eta vs tors. theta energy: -21.362
Dist. restrs. and SS energy: 7.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -236.162912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.162912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.002082 (E_RNA)
where:
Base-Base interactions energy: -124.277
where: short stacking energy: -62.830
Base-Backbone interact. energy: 0.232
local terms energy: -116.957939
where:
bonds (distance) C4'-P energy: -33.326
bonds (distance) P-C4' energy: -31.555
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -14.780
tors. eta vs tors. theta energy: -8.726
Dist. restrs. and SS energy: 4.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -600.547324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.547324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.664698 (E_RNA)
where:
Base-Base interactions energy: -416.876
where: short stacking energy: -197.039
Base-Backbone interact. energy: -0.002
local terms energy: -190.668352
where:
bonds (distance) C4'-P energy: -30.842
bonds (distance) P-C4' energy: -35.308
flat angles C4'-P-C4' energy: -36.324
flat angles P-C4'-P energy: -25.279
tors. eta vs tors. theta energy: -62.915
Dist. restrs. and SS energy: 6.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -561.039423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.039423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.673248 (E_RNA)
where:
Base-Base interactions energy: -376.087
where: short stacking energy: -169.423
Base-Backbone interact. energy: -0.002
local terms energy: -190.583588
where:
bonds (distance) C4'-P energy: -38.542
bonds (distance) P-C4' energy: -31.860
flat angles C4'-P-C4' energy: -42.005
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -54.298
Dist. restrs. and SS energy: 5.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -557.166650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.166650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.264419 (E_RNA)
where:
Base-Base interactions energy: -377.068
where: short stacking energy: -168.616
Base-Backbone interact. energy: -0.350
local terms energy: -185.846128
where:
bonds (distance) C4'-P energy: -37.488
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -41.131
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -57.205
Dist. restrs. and SS energy: 6.098 (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: 9
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -526.796040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.796040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.095165 (E_RNA)
where:
Base-Base interactions energy: -355.569
where: short stacking energy: -160.426
Base-Backbone interact. energy: -0.113
local terms energy: -176.412646
where:
bonds (distance) C4'-P energy: -35.828
bonds (distance) P-C4' energy: -30.934
flat angles C4'-P-C4' energy: -34.454
flat angles P-C4'-P energy: -23.930
tors. eta vs tors. theta energy: -51.267
Dist. restrs. and SS energy: 5.299 (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: 4
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -444.194342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.194342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.186694 (E_RNA)
where:
Base-Base interactions energy: -285.556
where: short stacking energy: -119.197
Base-Backbone interact. energy: -0.562
local terms energy: -164.068903
where:
bonds (distance) C4'-P energy: -40.357
bonds (distance) P-C4' energy: -36.549
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -22.096
tors. eta vs tors. theta energy: -35.271
Dist. restrs. and SS energy: 5.992 (S_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: 308
Temperature: 1.150000
Total energy: -461.937595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.937595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.285619 (E_RNA)
where:
Base-Base interactions energy: -314.728
where: short stacking energy: -144.807
Base-Backbone interact. energy: -0.169
local terms energy: -153.387846
where:
bonds (distance) C4'-P energy: -29.932
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -30.171
flat angles P-C4'-P energy: -26.426
tors. eta vs tors. theta energy: -36.962
Dist. restrs. and SS energy: 6.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -447.850725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.850725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.644813 (E_RNA)
where:
Base-Base interactions energy: -305.615
where: short stacking energy: -129.952
Base-Backbone interact. energy: 0.063
local terms energy: -149.092937
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -27.402
flat angles C4'-P-C4' energy: -36.872
flat angles P-C4'-P energy: -19.688
tors. eta vs tors. theta energy: -38.728
Dist. restrs. and SS energy: 6.794 (S_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: 308
Temperature: 1.250000
Total energy: -353.931887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.931887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.524653 (E_RNA)
where:
Base-Base interactions energy: -242.730
where: short stacking energy: -104.792
Base-Backbone interact. energy: -0.429
local terms energy: -119.365951
where:
bonds (distance) C4'-P energy: -24.763
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -22.092
Dist. restrs. and SS energy: 8.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -313.166263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.166263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.216857 (E_RNA)
where:
Base-Base interactions energy: -203.974
where: short stacking energy: -108.915
Base-Backbone interact. energy: -0.819
local terms energy: -115.615808
where:
bonds (distance) C4'-P energy: -20.905
bonds (distance) P-C4' energy: -24.891
flat angles C4'-P-C4' energy: -26.926
flat angles P-C4'-P energy: -16.776
tors. eta vs tors. theta energy: -26.118
Dist. restrs. and SS energy: 6.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -211.883817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.883817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.031848 (E_RNA)
where:
Base-Base interactions energy: -107.045
where: short stacking energy: -72.135
Base-Backbone interact. energy: -0.415
local terms energy: -111.572414
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -33.807
flat angles C4'-P-C4' energy: -23.565
flat angles P-C4'-P energy: -20.706
tors. eta vs tors. theta energy: -7.677
Dist. restrs. and SS energy: 7.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -586.582100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.582100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.672686 (E_RNA)
where:
Base-Base interactions energy: -405.151
where: short stacking energy: -184.827
Base-Backbone interact. energy: -0.108
local terms energy: -189.156158
where:
bonds (distance) C4'-P energy: -36.298
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -38.770
flat angles P-C4'-P energy: -27.813
tors. eta vs tors. theta energy: -59.541
Dist. restrs. and SS energy: 7.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -571.514655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.514655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.984174 (E_RNA)
where:
Base-Base interactions energy: -378.993
where: short stacking energy: -172.331
Base-Backbone interact. energy: -1.077
local terms energy: -196.914459
where:
bonds (distance) C4'-P energy: -36.607
bonds (distance) P-C4' energy: -33.628
flat angles C4'-P-C4' energy: -38.971
flat angles P-C4'-P energy: -28.011
tors. eta vs tors. theta energy: -59.697
Dist. restrs. and SS energy: 5.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -549.194795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.194795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.401571 (E_RNA)
where:
Base-Base interactions energy: -374.631
where: short stacking energy: -160.988
Base-Backbone interact. energy: -0.905
local terms energy: -178.865315
where:
bonds (distance) C4'-P energy: -32.090
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -38.251
flat angles P-C4'-P energy: -29.014
tors. eta vs tors. theta energy: -48.596
Dist. restrs. and SS energy: 5.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -523.866850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.866850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.630622 (E_RNA)
where:
Base-Base interactions energy: -357.060
where: short stacking energy: -153.362
Base-Backbone interact. energy: -0.009
local terms energy: -172.561517
where:
bonds (distance) C4'-P energy: -28.566
bonds (distance) P-C4' energy: -31.445
flat angles C4'-P-C4' energy: -33.900
flat angles P-C4'-P energy: -24.862
tors. eta vs tors. theta energy: -53.789
Dist. restrs. and SS energy: 5.764 (S_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: 309
Temperature: 1.100000
Total energy: -452.509229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.509229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.842196 (E_RNA)
where:
Base-Base interactions energy: -306.710
where: short stacking energy: -138.555
Base-Backbone interact. energy: -1.941
local terms energy: -151.191440
where:
bonds (distance) C4'-P energy: -31.148
bonds (distance) P-C4' energy: -27.350
flat angles C4'-P-C4' energy: -34.584
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -34.641
Dist. restrs. and SS energy: 7.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -447.205694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.205694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.236410 (E_RNA)
where:
Base-Base interactions energy: -310.151
where: short stacking energy: -125.789
Base-Backbone interact. energy: -0.812
local terms energy: -142.273503
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -32.937
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -17.018
tors. eta vs tors. theta energy: -36.730
Dist. restrs. and SS energy: 6.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -457.992903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.992903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.001414 (E_RNA)
where:
Base-Base interactions energy: -315.136
where: short stacking energy: -141.522
Base-Backbone interact. energy: -1.704
local terms energy: -149.160514
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -33.941
flat angles C4'-P-C4' energy: -32.666
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -38.137
Dist. restrs. and SS energy: 8.009 (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: 10
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -347.792579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.792579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.842467 (E_RNA)
where:
Base-Base interactions energy: -214.807
where: short stacking energy: -105.447
Base-Backbone interact. energy: -0.269
local terms energy: -138.766603
where:
bonds (distance) C4'-P energy: -29.047
bonds (distance) P-C4' energy: -28.608
flat angles C4'-P-C4' energy: -35.464
flat angles P-C4'-P energy: -18.704
tors. eta vs tors. theta energy: -26.944
Dist. restrs. and SS energy: 6.050 (S_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: 309
Temperature: 1.300000
Total energy: -378.988063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.988063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.112482 (E_RNA)
where:
Base-Base interactions energy: -248.341
where: short stacking energy: -101.853
Base-Backbone interact. energy: 0.469
local terms energy: -136.239651
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -34.637
flat angles C4'-P-C4' energy: -26.133
flat angles P-C4'-P energy: -16.421
tors. eta vs tors. theta energy: -32.084
Dist. restrs. and SS energy: 5.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -257.021607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.021607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.266929 (E_RNA)
where:
Base-Base interactions energy: -133.312
where: short stacking energy: -72.883
Base-Backbone interact. energy: 0.312
local terms energy: -127.266887
where:
bonds (distance) C4'-P energy: -30.456
bonds (distance) P-C4' energy: -30.975
flat angles C4'-P-C4' energy: -26.997
flat angles P-C4'-P energy: -16.387
tors. eta vs tors. theta energy: -22.452
Dist. restrs. and SS energy: 3.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -588.591835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.591835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.396119 (E_RNA)
where:
Base-Base interactions energy: -398.274
where: short stacking energy: -178.199
Base-Backbone interact. energy: -0.441
local terms energy: -196.680885
where:
bonds (distance) C4'-P energy: -35.652
bonds (distance) P-C4' energy: -34.235
flat angles C4'-P-C4' energy: -41.545
flat angles P-C4'-P energy: -25.494
tors. eta vs tors. theta energy: -59.754
Dist. restrs. and SS energy: 6.804 (S_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: 310
Temperature: 0.950000
Total energy: -570.762688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.762688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.453691 (E_RNA)
where:
Base-Base interactions energy: -392.426
where: short stacking energy: -183.258
Base-Backbone interact. energy: -0.262
local terms energy: -184.513986
where:
bonds (distance) C4'-P energy: -36.102
bonds (distance) P-C4' energy: -31.599
flat angles C4'-P-C4' energy: -36.408
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -60.691
Dist. restrs. and SS energy: 5.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -547.042817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.042817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.709349 (E_RNA)
where:
Base-Base interactions energy: -373.728
where: short stacking energy: -166.760
Base-Backbone interact. energy: -0.199
local terms energy: -178.782289
where:
bonds (distance) C4'-P energy: -21.016
bonds (distance) P-C4' energy: -29.281
flat angles C4'-P-C4' energy: -42.082
flat angles P-C4'-P energy: -30.852
tors. eta vs tors. theta energy: -55.551
Dist. restrs. and SS energy: 5.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -549.278687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.278687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.313211 (E_RNA)
where:
Base-Base interactions energy: -388.557
where: short stacking energy: -172.267
Base-Backbone interact. energy: -0.055
local terms energy: -166.701441
where:
bonds (distance) C4'-P energy: -30.891
bonds (distance) P-C4' energy: -30.457
flat angles C4'-P-C4' energy: -30.853
flat angles P-C4'-P energy: -19.841
tors. eta vs tors. theta energy: -54.660
Dist. restrs. and SS energy: 6.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -430.958637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.958637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.461898 (E_RNA)
where:
Base-Base interactions energy: -289.125
where: short stacking energy: -118.212
Base-Backbone interact. energy: -0.486
local terms energy: -147.850961
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -34.199
flat angles C4'-P-C4' energy: -25.999
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -38.109
Dist. restrs. and SS energy: 6.503 (S_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: 310
Temperature: 1.150000
Total energy: -429.002115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.002115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.177890 (E_RNA)
where:
Base-Base interactions energy: -272.946
where: short stacking energy: -125.950
Base-Backbone interact. energy: 1.462
local terms energy: -163.694321
where:
bonds (distance) C4'-P energy: -26.253
bonds (distance) P-C4' energy: -34.957
flat angles C4'-P-C4' energy: -35.732
flat angles P-C4'-P energy: -30.891
tors. eta vs tors. theta energy: -35.860
Dist. restrs. and SS energy: 6.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -408.184351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.184351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.652219 (E_RNA)
where:
Base-Base interactions energy: -266.300
where: short stacking energy: -106.070
Base-Backbone interact. energy: -0.797
local terms energy: -146.555845
where:
bonds (distance) C4'-P energy: -31.770
bonds (distance) P-C4' energy: -31.947
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -18.174
tors. eta vs tors. theta energy: -31.682
Dist. restrs. and SS energy: 5.468 (S_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: 310
Temperature: 1.250000
Total energy: -357.943569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.943569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.831866 (E_RNA)
where:
Base-Base interactions energy: -225.274
where: short stacking energy: -99.492
Base-Backbone interact. energy: 1.215
local terms energy: -140.772566
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -33.350
flat angles C4'-P-C4' energy: -28.033
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -26.235
Dist. restrs. and SS energy: 6.888 (S_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: 310
Temperature: 1.300000
Total energy: -349.010737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.010737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.739100 (E_RNA)
where:
Base-Base interactions energy: -231.289
where: short stacking energy: -96.682
Base-Backbone interact. energy: -0.703
local terms energy: -124.747363
where:
bonds (distance) C4'-P energy: -35.128
bonds (distance) P-C4' energy: -23.193
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -10.414
tors. eta vs tors. theta energy: -24.216
Dist. restrs. and SS energy: 7.728 (S_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: 310
Temperature: 1.350000
Total energy: -197.129664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.129664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.580312 (E_RNA)
where:
Base-Base interactions energy: -101.840
where: short stacking energy: -47.954
Base-Backbone interact. energy: -0.623
local terms energy: -103.117039
where:
bonds (distance) C4'-P energy: -16.006
bonds (distance) P-C4' energy: -35.876
flat angles C4'-P-C4' energy: -33.934
flat angles P-C4'-P energy: -18.536
tors. eta vs tors. theta energy: 1.235
Dist. restrs. and SS energy: 8.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -584.485040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.485040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.433736 (E_RNA)
where:
Base-Base interactions energy: -403.818
where: short stacking energy: -175.871
Base-Backbone interact. energy: -1.147
local terms energy: -185.835243
where:
bonds (distance) C4'-P energy: -32.977
bonds (distance) P-C4' energy: -35.417
flat angles C4'-P-C4' energy: -34.163
flat angles P-C4'-P energy: -28.069
tors. eta vs tors. theta energy: -55.209
Dist. restrs. and SS energy: 5.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -581.044282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.044282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.051188 (E_RNA)
where:
Base-Base interactions energy: -404.461
where: short stacking energy: -175.609
Base-Backbone interact. energy: -0.004
local terms energy: -183.123373
where:
bonds (distance) C4'-P energy: -30.998
bonds (distance) P-C4' energy: -33.861
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -28.099
tors. eta vs tors. theta energy: -54.997
Dist. restrs. and SS energy: 6.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -551.909207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.909207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.910585 (E_RNA)
where:
Base-Base interactions energy: -379.469
where: short stacking energy: -165.277
Base-Backbone interact. energy: -0.526
local terms energy: -178.915629
where:
bonds (distance) C4'-P energy: -33.928
bonds (distance) P-C4' energy: -26.426
flat angles C4'-P-C4' energy: -40.302
flat angles P-C4'-P energy: -21.549
tors. eta vs tors. theta energy: -56.710
Dist. restrs. and SS energy: 7.001 (S_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: 311
Temperature: 1.050000
Total energy: -558.145702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.145702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.943061 (E_RNA)
where:
Base-Base interactions energy: -387.122
where: short stacking energy: -180.163
Base-Backbone interact. energy: 0.302
local terms energy: -177.123191
where:
bonds (distance) C4'-P energy: -36.024
bonds (distance) P-C4' energy: -36.966
flat angles C4'-P-C4' energy: -34.643
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -52.202
Dist. restrs. and SS energy: 5.797 (S_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: 311
Temperature: 1.100000
Total energy: -469.579270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.579270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.891421 (E_RNA)
where:
Base-Base interactions energy: -326.363
where: short stacking energy: -140.607
Base-Backbone interact. energy: -0.262
local terms energy: -149.266546
where:
bonds (distance) C4'-P energy: -25.391
bonds (distance) P-C4' energy: -25.929
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -40.310
Dist. restrs. and SS energy: 6.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -440.528274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.528274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.104288 (E_RNA)
where:
Base-Base interactions energy: -311.576
where: short stacking energy: -131.993
Base-Backbone interact. energy: 0.080
local terms energy: -134.644970
where:
bonds (distance) C4'-P energy: -22.920
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -18.076
tors. eta vs tors. theta energy: -38.260
Dist. restrs. and SS energy: 5.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -408.224691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.224691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.055510 (E_RNA)
where:
Base-Base interactions energy: -275.087
where: short stacking energy: -120.761
Base-Backbone interact. energy: -0.322
local terms energy: -141.645945
where:
bonds (distance) C4'-P energy: -27.941
bonds (distance) P-C4' energy: -37.889
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -13.712
tors. eta vs tors. theta energy: -32.834
Dist. restrs. and SS energy: 8.831 (S_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: 311
Temperature: 1.250000
Total energy: -311.039263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.039263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.432269 (E_RNA)
where:
Base-Base interactions energy: -203.018
where: short stacking energy: -80.305
Base-Backbone interact. energy: 0.255
local terms energy: -116.669044
where:
bonds (distance) C4'-P energy: -32.373
bonds (distance) P-C4' energy: -26.390
flat angles C4'-P-C4' energy: -23.743
flat angles P-C4'-P energy: -10.301
tors. eta vs tors. theta energy: -23.862
Dist. restrs. and SS energy: 8.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -346.032334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.032334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.723217 (E_RNA)
where:
Base-Base interactions energy: -218.836
where: short stacking energy: -96.790
Base-Backbone interact. energy: -0.439
local terms energy: -132.448212
where:
bonds (distance) C4'-P energy: -28.852
bonds (distance) P-C4' energy: -27.627
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -15.509
tors. eta vs tors. theta energy: -28.097
Dist. restrs. and SS energy: 5.691 (S_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: 311
Temperature: 1.350000
Total energy: -168.096243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.096243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.350504 (E_RNA)
where:
Base-Base interactions energy: -90.491
where: short stacking energy: -49.265
Base-Backbone interact. energy: -0.023
local terms energy: -85.836919
where:
bonds (distance) C4'-P energy: -26.381
bonds (distance) P-C4' energy: -22.046
flat angles C4'-P-C4' energy: -16.349
flat angles P-C4'-P energy: -13.633
tors. eta vs tors. theta energy: -7.428
Dist. restrs. and SS energy: 8.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -584.824249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.824249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.229288 (E_RNA)
where:
Base-Base interactions energy: -403.186
where: short stacking energy: -183.053
Base-Backbone interact. energy: -0.008
local terms energy: -187.035628
where:
bonds (distance) C4'-P energy: -26.666
bonds (distance) P-C4' energy: -38.023
flat angles C4'-P-C4' energy: -39.132
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -59.018
Dist. restrs. and SS energy: 5.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -556.026330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.026330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.978205 (E_RNA)
where:
Base-Base interactions energy: -379.329
where: short stacking energy: -168.130
Base-Backbone interact. energy: -0.542
local terms energy: -182.107164
where:
bonds (distance) C4'-P energy: -33.008
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -37.429
flat angles P-C4'-P energy: -27.447
tors. eta vs tors. theta energy: -55.016
Dist. restrs. and SS energy: 5.952 (S_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: 312
Temperature: 1.000000
Total energy: -552.300127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.300127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.953987 (E_RNA)
where:
Base-Base interactions energy: -373.161
where: short stacking energy: -166.974
Base-Backbone interact. energy: -0.658
local terms energy: -184.134379
where:
bonds (distance) C4'-P energy: -36.197
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -34.479
flat angles P-C4'-P energy: -26.883
tors. eta vs tors. theta energy: -57.826
Dist. restrs. and SS energy: 5.654 (S_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: 312
Temperature: 1.050000
Total energy: -543.483999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.483999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.199583 (E_RNA)
where:
Base-Base interactions energy: -377.152
where: short stacking energy: -162.761
Base-Backbone interact. energy: -0.130
local terms energy: -171.528003
where:
bonds (distance) C4'-P energy: -23.811
bonds (distance) P-C4' energy: -34.386
flat angles C4'-P-C4' energy: -40.093
flat angles P-C4'-P energy: -20.578
tors. eta vs tors. theta energy: -52.661
Dist. restrs. and SS energy: 4.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -476.068092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.068092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.513140 (E_RNA)
where:
Base-Base interactions energy: -332.014
where: short stacking energy: -135.476
Base-Backbone interact. energy: -0.143
local terms energy: -149.355578
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -33.697
flat angles C4'-P-C4' energy: -28.361
flat angles P-C4'-P energy: -14.749
tors. eta vs tors. theta energy: -47.597
Dist. restrs. and SS energy: 5.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -462.070390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.070390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.065195 (E_RNA)
where:
Base-Base interactions energy: -317.327
where: short stacking energy: -136.246
Base-Backbone interact. energy: -1.280
local terms energy: -149.458630
where:
bonds (distance) C4'-P energy: -32.517
bonds (distance) P-C4' energy: -25.600
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -21.708
tors. eta vs tors. theta energy: -38.316
Dist. restrs. and SS energy: 5.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -410.066630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.066630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.526015 (E_RNA)
where:
Base-Base interactions energy: -263.895
where: short stacking energy: -113.568
Base-Backbone interact. energy: 1.084
local terms energy: -154.714983
where:
bonds (distance) C4'-P energy: -31.153
bonds (distance) P-C4' energy: -32.035
flat angles C4'-P-C4' energy: -30.078
flat angles P-C4'-P energy: -27.707
tors. eta vs tors. theta energy: -33.741
Dist. restrs. and SS energy: 7.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -356.533657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.533657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.866446 (E_RNA)
where:
Base-Base interactions energy: -232.153
where: short stacking energy: -109.866
Base-Backbone interact. energy: -1.040
local terms energy: -128.673448
where:
bonds (distance) C4'-P energy: -33.170
bonds (distance) P-C4' energy: -26.019
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -14.291
tors. eta vs tors. theta energy: -24.864
Dist. restrs. and SS energy: 5.333 (S_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: 312
Temperature: 1.300000
Total energy: -335.899999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.899999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.002475 (E_RNA)
where:
Base-Base interactions energy: -215.614
where: short stacking energy: -97.847
Base-Backbone interact. energy: -0.741
local terms energy: -126.646684
where:
bonds (distance) C4'-P energy: -30.611
bonds (distance) P-C4' energy: -28.916
flat angles C4'-P-C4' energy: -30.260
flat angles P-C4'-P energy: -21.288
tors. eta vs tors. theta energy: -15.571
Dist. restrs. and SS energy: 7.102 (S_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: 312
Temperature: 1.350000
Total energy: -158.005993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.005993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.165170 (E_RNA)
where:
Base-Base interactions energy: -72.384
where: short stacking energy: -53.362
Base-Backbone interact. energy: 0.649
local terms energy: -99.429781
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -34.900
flat angles C4'-P-C4' energy: -22.488
flat angles P-C4'-P energy: -12.767
tors. eta vs tors. theta energy: -4.011
Dist. restrs. and SS energy: 13.159 (S_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: 313
Temperature: 0.900000
Total energy: -588.427777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.427777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.149561 (E_RNA)
where:
Base-Base interactions energy: -396.369
where: short stacking energy: -175.493
Base-Backbone interact. energy: -0.812
local terms energy: -196.984300
where:
bonds (distance) C4'-P energy: -35.498
bonds (distance) P-C4' energy: -36.351
flat angles C4'-P-C4' energy: -39.331
flat angles P-C4'-P energy: -29.283
tors. eta vs tors. theta energy: -56.521
Dist. restrs. and SS energy: 5.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -565.737301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.737301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.092026 (E_RNA)
where:
Base-Base interactions energy: -386.976
where: short stacking energy: -174.605
Base-Backbone interact. energy: -0.154
local terms energy: -183.962042
where:
bonds (distance) C4'-P energy: -35.671
bonds (distance) P-C4' energy: -34.132
flat angles C4'-P-C4' energy: -38.829
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -54.369
Dist. restrs. and SS energy: 5.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -558.238687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.238687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.341838 (E_RNA)
where:
Base-Base interactions energy: -379.012
where: short stacking energy: -167.535
Base-Backbone interact. energy: -0.033
local terms energy: -184.296881
where:
bonds (distance) C4'-P energy: -31.684
bonds (distance) P-C4' energy: -37.525
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -24.506
tors. eta vs tors. theta energy: -57.101
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -532.460635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.460635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.049091 (E_RNA)
where:
Base-Base interactions energy: -368.442
where: short stacking energy: -160.847
Base-Backbone interact. energy: -0.434
local terms energy: -169.338033
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -35.889
flat angles C4'-P-C4' energy: -33.824
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -47.718
Dist. restrs. and SS energy: 5.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -482.036139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.036139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.282544 (E_RNA)
where:
Base-Base interactions energy: -320.873
where: short stacking energy: -141.974
Base-Backbone interact. energy: -0.151
local terms energy: -167.258533
where:
bonds (distance) C4'-P energy: -32.660
bonds (distance) P-C4' energy: -35.006
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -45.838
Dist. restrs. and SS energy: 6.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -432.283361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.283361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.482201 (E_RNA)
where:
Base-Base interactions energy: -282.623
where: short stacking energy: -135.351
Base-Backbone interact. energy: -0.101
local terms energy: -155.758296
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -31.412
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -22.861
tors. eta vs tors. theta energy: -38.404
Dist. restrs. and SS energy: 6.199 (S_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: 313
Temperature: 1.200000
Total energy: -423.051655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.051655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.964997 (E_RNA)
where:
Base-Base interactions energy: -283.814
where: short stacking energy: -130.434
Base-Backbone interact. energy: -0.077
local terms energy: -144.711740
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -26.212
flat angles C4'-P-C4' energy: -33.692
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -39.704
Dist. restrs. and SS energy: 4.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -355.041135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.041135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.999042 (E_RNA)
where:
Base-Base interactions energy: -247.879
where: short stacking energy: -114.238
Base-Backbone interact. energy: -0.456
local terms energy: -113.664387
where:
bonds (distance) C4'-P energy: -27.591
bonds (distance) P-C4' energy: -27.097
flat angles C4'-P-C4' energy: -19.908
flat angles P-C4'-P energy: -14.266
tors. eta vs tors. theta energy: -24.802
Dist. restrs. and SS energy: 6.958 (S_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: 313
Temperature: 1.300000
Total energy: -336.263065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.263065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.279296 (E_RNA)
where:
Base-Base interactions energy: -209.491
where: short stacking energy: -96.876
Base-Backbone interact. energy: -0.275
local terms energy: -132.513606
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -30.106
flat angles C4'-P-C4' energy: -31.096
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -26.939
Dist. restrs. and SS energy: 6.016 (S_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: 313
Temperature: 1.350000
Total energy: -218.566586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.566586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.800813 (E_RNA)
where:
Base-Base interactions energy: -105.589
where: short stacking energy: -69.838
Base-Backbone interact. energy: 0.745
local terms energy: -119.956481
where:
bonds (distance) C4'-P energy: -27.930
bonds (distance) P-C4' energy: -34.361
flat angles C4'-P-C4' energy: -32.942
flat angles P-C4'-P energy: -15.563
tors. eta vs tors. theta energy: -9.160
Dist. restrs. and SS energy: 6.234 (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: 7
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -596.092699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.092699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.734361 (E_RNA)
where:
Base-Base interactions energy: -400.629
where: short stacking energy: -181.009
Base-Backbone interact. energy: -0.005
local terms energy: -201.144062
where:
bonds (distance) C4'-P energy: -34.796
bonds (distance) P-C4' energy: -30.413
flat angles C4'-P-C4' energy: -40.979
flat angles P-C4'-P energy: -33.410
tors. eta vs tors. theta energy: -61.546
Dist. restrs. and SS energy: 5.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -567.184012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.184012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.236902 (E_RNA)
where:
Base-Base interactions energy: -387.026
where: short stacking energy: -170.633
Base-Backbone interact. energy: -0.247
local terms energy: -185.963557
where:
bonds (distance) C4'-P energy: -33.704
bonds (distance) P-C4' energy: -32.730
flat angles C4'-P-C4' energy: -40.451
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -54.100
Dist. restrs. and SS energy: 6.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -552.255865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.255865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.665681 (E_RNA)
where:
Base-Base interactions energy: -387.838
where: short stacking energy: -174.802
Base-Backbone interact. energy: -0.358
local terms energy: -169.470594
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -36.664
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -52.222
Dist. restrs. and SS energy: 5.410 (S_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: 314
Temperature: 1.050000
Total energy: -514.460871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.460871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.404952 (E_RNA)
where:
Base-Base interactions energy: -356.673
where: short stacking energy: -169.534
Base-Backbone interact. energy: -0.521
local terms energy: -163.210687
where:
bonds (distance) C4'-P energy: -26.709
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -38.401
flat angles P-C4'-P energy: -17.305
tors. eta vs tors. theta energy: -50.210
Dist. restrs. and SS energy: 5.944 (S_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: 314
Temperature: 1.100000
Total energy: -511.880463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.880463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.038086 (E_RNA)
where:
Base-Base interactions energy: -344.862
where: short stacking energy: -157.729
Base-Backbone interact. energy: -0.051
local terms energy: -173.124656
where:
bonds (distance) C4'-P energy: -29.677
bonds (distance) P-C4' energy: -34.194
flat angles C4'-P-C4' energy: -36.077
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -50.757
Dist. restrs. and SS energy: 6.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -444.175984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.175984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.776360 (E_RNA)
where:
Base-Base interactions energy: -298.210
where: short stacking energy: -138.015
Base-Backbone interact. energy: -0.163
local terms energy: -151.403354
where:
bonds (distance) C4'-P energy: -25.394
bonds (distance) P-C4' energy: -28.812
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: -42.054
Dist. restrs. and SS energy: 5.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -464.646182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.646182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.782697 (E_RNA)
where:
Base-Base interactions energy: -327.025
where: short stacking energy: -139.783
Base-Backbone interact. energy: -0.265
local terms energy: -144.492133
where:
bonds (distance) C4'-P energy: -21.943
bonds (distance) P-C4' energy: -30.511
flat angles C4'-P-C4' energy: -36.660
flat angles P-C4'-P energy: -15.803
tors. eta vs tors. theta energy: -39.576
Dist. restrs. and SS energy: 7.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -382.104075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.104075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.970707 (E_RNA)
where:
Base-Base interactions energy: -262.045
where: short stacking energy: -121.221
Base-Backbone interact. energy: 1.592
local terms energy: -127.517119
where:
bonds (distance) C4'-P energy: -33.991
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -23.771
flat angles P-C4'-P energy: -17.591
tors. eta vs tors. theta energy: -25.488
Dist. restrs. and SS energy: 5.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -325.254365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.254365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.619080 (E_RNA)
where:
Base-Base interactions energy: -206.196
where: short stacking energy: -99.141
Base-Backbone interact. energy: -0.315
local terms energy: -124.108314
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -28.181
flat angles C4'-P-C4' energy: -28.723
flat angles P-C4'-P energy: -20.865
tors. eta vs tors. theta energy: -20.772
Dist. restrs. and SS energy: 5.365 (S_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: 314
Temperature: 1.350000
Total energy: -184.309860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.309860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.154946 (E_RNA)
where:
Base-Base interactions energy: -94.656
where: short stacking energy: -56.605
Base-Backbone interact. energy: 0.284
local terms energy: -95.783148
where:
bonds (distance) C4'-P energy: -25.286
bonds (distance) P-C4' energy: -23.986
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -12.269
tors. eta vs tors. theta energy: -3.423
Dist. restrs. and SS energy: 5.845 (S_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: 315
Temperature: 0.900000
Total energy: -586.203693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.203693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.083030 (E_RNA)
where:
Base-Base interactions energy: -409.296
where: short stacking energy: -187.330
Base-Backbone interact. energy: 0.809
local terms energy: -185.155594
where:
bonds (distance) C4'-P energy: -32.091
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -37.933
flat angles P-C4'-P energy: -28.291
tors. eta vs tors. theta energy: -59.473
Dist. restrs. and SS energy: 5.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -577.247308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.247308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.663800 (E_RNA)
where:
Base-Base interactions energy: -387.152
where: short stacking energy: -170.446
Base-Backbone interact. energy: -0.642
local terms energy: -195.102851
where:
bonds (distance) C4'-P energy: -38.287
bonds (distance) P-C4' energy: -36.371
flat angles C4'-P-C4' energy: -39.041
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -55.626
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -563.913627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.913627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.113590 (E_RNA)
where:
Base-Base interactions energy: -392.372
where: short stacking energy: -164.340
Base-Backbone interact. energy: -0.164
local terms energy: -177.704360
where:
bonds (distance) C4'-P energy: -28.362
bonds (distance) P-C4' energy: -24.696
flat angles C4'-P-C4' energy: -39.384
flat angles P-C4'-P energy: -26.758
tors. eta vs tors. theta energy: -58.505
Dist. restrs. and SS energy: 6.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -534.781750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.781750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.249427 (E_RNA)
where:
Base-Base interactions energy: -363.912
where: short stacking energy: -162.229
Base-Backbone interact. energy: -0.321
local terms energy: -176.144937
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -36.405
flat angles P-C4'-P energy: -28.194
tors. eta vs tors. theta energy: -51.664
Dist. restrs. and SS energy: 5.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -510.636610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.636610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.292242 (E_RNA)
where:
Base-Base interactions energy: -356.377
where: short stacking energy: -156.406
Base-Backbone interact. energy: -0.105
local terms energy: -160.810267
where:
bonds (distance) C4'-P energy: -26.891
bonds (distance) P-C4' energy: -27.505
flat angles C4'-P-C4' energy: -32.631
flat angles P-C4'-P energy: -24.763
tors. eta vs tors. theta energy: -49.020
Dist. restrs. and SS energy: 6.656 (S_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: 315
Temperature: 1.150000
Total energy: -443.733688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.733688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.104971 (E_RNA)
where:
Base-Base interactions energy: -305.426
where: short stacking energy: -132.945
Base-Backbone interact. energy: -0.398
local terms energy: -145.280746
where:
bonds (distance) C4'-P energy: -32.608
bonds (distance) P-C4' energy: -30.666
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -33.488
Dist. restrs. and SS energy: 7.371 (S_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: 315
Temperature: 1.200000
Total energy: -424.877074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.877074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.664274 (E_RNA)
where:
Base-Base interactions energy: -285.539
where: short stacking energy: -125.490
Base-Backbone interact. energy: -0.966
local terms energy: -143.160071
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -33.858
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -31.826
Dist. restrs. and SS energy: 4.787 (S_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: 315
Temperature: 1.250000
Total energy: -355.353893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.491107 (E_RNA)
where:
Base-Base interactions energy: -231.070
where: short stacking energy: -94.544
Base-Backbone interact. energy: -0.852
local terms energy: -129.569703
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -35.451
flat angles C4'-P-C4' energy: -26.080
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -27.328
Dist. restrs. and SS energy: 6.137 (S_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: 315
Temperature: 1.300000
Total energy: -379.188759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.188759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.073841 (E_RNA)
where:
Base-Base interactions energy: -259.485
where: short stacking energy: -105.982
Base-Backbone interact. energy: -0.953
local terms energy: -124.635127
where:
bonds (distance) C4'-P energy: -13.591
bonds (distance) P-C4' energy: -22.133
flat angles C4'-P-C4' energy: -36.708
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -27.909
Dist. restrs. and SS energy: 5.885 (S_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: 315
Temperature: 1.350000
Total energy: -148.918705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.918705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.422671 (E_RNA)
where:
Base-Base interactions energy: -71.578
where: short stacking energy: -47.748
Base-Backbone interact. energy: 1.100
local terms energy: -84.945444
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -24.459
flat angles P-C4'-P energy: -7.188
tors. eta vs tors. theta energy: 2.357
Dist. restrs. and SS energy: 6.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -577.367184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.367184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.984203 (E_RNA)
where:
Base-Base interactions energy: -389.380
where: short stacking energy: -176.759
Base-Backbone interact. energy: -0.102
local terms energy: -194.502362
where:
bonds (distance) C4'-P energy: -34.092
bonds (distance) P-C4' energy: -30.637
flat angles C4'-P-C4' energy: -37.623
flat angles P-C4'-P energy: -34.554
tors. eta vs tors. theta energy: -57.597
Dist. restrs. and SS energy: 6.617 (S_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: 316
Temperature: 0.950000
Total energy: -579.664440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.664440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.027326 (E_RNA)
where:
Base-Base interactions energy: -401.694
where: short stacking energy: -182.457
Base-Backbone interact. energy: -0.645
local terms energy: -187.818730
where:
bonds (distance) C4'-P energy: -29.976
bonds (distance) P-C4' energy: -32.969
flat angles C4'-P-C4' energy: -40.693
flat angles P-C4'-P energy: -26.945
tors. eta vs tors. theta energy: -57.236
Dist. restrs. and SS energy: 7.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.130 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -560.379955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.379955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.036871 (E_RNA)
where:
Base-Base interactions energy: -391.485
where: short stacking energy: -176.626
Base-Backbone interact. energy: -0.244
local terms energy: -175.388922
where:
bonds (distance) C4'-P energy: -30.135
bonds (distance) P-C4' energy: -28.518
flat angles C4'-P-C4' energy: -35.354
flat angles P-C4'-P energy: -22.378
tors. eta vs tors. theta energy: -59.004
Dist. restrs. and SS energy: 5.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -516.005200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.005200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.834012 (E_RNA)
where:
Base-Base interactions energy: -347.919
where: short stacking energy: -155.362
Base-Backbone interact. energy: -0.710
local terms energy: -172.205453
where:
bonds (distance) C4'-P energy: -26.489
bonds (distance) P-C4' energy: -35.868
flat angles C4'-P-C4' energy: -35.315
flat angles P-C4'-P energy: -26.451
tors. eta vs tors. theta energy: -48.082
Dist. restrs. and SS energy: 4.829 (S_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: 316
Temperature: 1.100000
Total energy: -490.629729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.629729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.749941 (E_RNA)
where:
Base-Base interactions energy: -337.053
where: short stacking energy: -145.189
Base-Backbone interact. energy: -0.436
local terms energy: -160.261431
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -31.009
flat angles P-C4'-P energy: -26.628
tors. eta vs tors. theta energy: -40.441
Dist. restrs. and SS energy: 7.120 (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: 316
Temperature: 1.150000
Total energy: -468.372887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.372887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.437060 (E_RNA)
where:
Base-Base interactions energy: -305.500
where: short stacking energy: -126.315
Base-Backbone interact. energy: -0.432
local terms energy: -169.233830
where:
bonds (distance) C4'-P energy: -32.643
bonds (distance) P-C4' energy: -32.619
flat angles C4'-P-C4' energy: -35.411
flat angles P-C4'-P energy: -27.505
tors. eta vs tors. theta energy: -41.055
Dist. restrs. and SS energy: 5.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -417.713324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.713324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.827382 (E_RNA)
where:
Base-Base interactions energy: -268.163
where: short stacking energy: -128.862
Base-Backbone interact. energy: 0.100
local terms energy: -154.763680
where:
bonds (distance) C4'-P energy: -31.999
bonds (distance) P-C4' energy: -30.570
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -36.853
Dist. restrs. and SS energy: 5.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -314.266519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.266519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.835369 (E_RNA)
where:
Base-Base interactions energy: -189.302
where: short stacking energy: -68.675
Base-Backbone interact. energy: 0.540
local terms energy: -130.072932
where:
bonds (distance) C4'-P energy: -30.074
bonds (distance) P-C4' energy: -32.774
flat angles C4'-P-C4' energy: -34.930
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -13.568
Dist. restrs. and SS energy: 4.569 (S_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: 316
Temperature: 1.300000
Total energy: -412.247776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.247776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.624577 (E_RNA)
where:
Base-Base interactions energy: -275.723
where: short stacking energy: -130.124
Base-Backbone interact. energy: -0.837
local terms energy: -144.064308
where:
bonds (distance) C4'-P energy: -26.434
bonds (distance) P-C4' energy: -33.449
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -31.948
Dist. restrs. and SS energy: 8.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -136.515444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.515444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.854184 (E_RNA)
where:
Base-Base interactions energy: -57.687
where: short stacking energy: -44.567
Base-Backbone interact. energy: 1.110
local terms energy: -89.276824
where:
bonds (distance) C4'-P energy: -30.617
bonds (distance) P-C4' energy: -27.552
flat angles C4'-P-C4' energy: -24.451
flat angles P-C4'-P energy: -13.267
tors. eta vs tors. theta energy: 6.610
Dist. restrs. and SS energy: 9.339 (S_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: 317
Temperature: 0.900000
Total energy: -585.161128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.161128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.753914 (E_RNA)
where:
Base-Base interactions energy: -401.613
where: short stacking energy: -178.339
Base-Backbone interact. energy: -0.017
local terms energy: -190.123717
where:
bonds (distance) C4'-P energy: -31.665
bonds (distance) P-C4' energy: -34.544
flat angles C4'-P-C4' energy: -37.639
flat angles P-C4'-P energy: -30.138
tors. eta vs tors. theta energy: -56.138
Dist. restrs. and SS energy: 6.593 (S_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: 317
Temperature: 0.950000
Total energy: -572.315642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.315642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.935870 (E_RNA)
where:
Base-Base interactions energy: -385.715
where: short stacking energy: -180.016
Base-Backbone interact. energy: -0.683
local terms energy: -192.537899
where:
bonds (distance) C4'-P energy: -37.706
bonds (distance) P-C4' energy: -33.059
flat angles C4'-P-C4' energy: -41.482
flat angles P-C4'-P energy: -19.709
tors. eta vs tors. theta energy: -60.582
Dist. restrs. and SS energy: 6.620 (S_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: 317
Temperature: 1.000000
Total energy: -547.727650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.727650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.752030 (E_RNA)
where:
Base-Base interactions energy: -385.236
where: short stacking energy: -163.377
Base-Backbone interact. energy: -0.597
local terms energy: -169.000907
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -24.731
flat angles P-C4'-P energy: -25.196
tors. eta vs tors. theta energy: -54.726
Dist. restrs. and SS energy: 7.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -525.145875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.145875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.472131 (E_RNA)
where:
Base-Base interactions energy: -356.669
where: short stacking energy: -164.606
Base-Backbone interact. energy: -0.285
local terms energy: -176.318487
where:
bonds (distance) C4'-P energy: -35.855
bonds (distance) P-C4' energy: -29.070
flat angles C4'-P-C4' energy: -37.295
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -52.799
Dist. restrs. and SS energy: 5.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -507.237920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.237920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.953503 (E_RNA)
where:
Base-Base interactions energy: -338.088
where: short stacking energy: -160.934
Base-Backbone interact. energy: -0.011
local terms energy: -176.854226
where:
bonds (distance) C4'-P energy: -30.272
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -37.724
flat angles P-C4'-P energy: -28.585
tors. eta vs tors. theta energy: -52.232
Dist. restrs. and SS energy: 7.716 (S_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: 317
Temperature: 1.150000
Total energy: -461.896944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.896944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.871191 (E_RNA)
where:
Base-Base interactions energy: -313.697
where: short stacking energy: -139.718
Base-Backbone interact. energy: -0.270
local terms energy: -154.903590
where:
bonds (distance) C4'-P energy: -31.676
bonds (distance) P-C4' energy: -25.699
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -43.900
Dist. restrs. and SS energy: 6.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -425.846336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.846336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.486669 (E_RNA)
where:
Base-Base interactions energy: -296.368
where: short stacking energy: -135.633
Base-Backbone interact. energy: -0.064
local terms energy: -135.054661
where:
bonds (distance) C4'-P energy: -25.507
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -25.784
flat angles P-C4'-P energy: -23.039
tors. eta vs tors. theta energy: -34.236
Dist. restrs. and SS energy: 5.640 (S_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: 317
Temperature: 1.250000
Total energy: -378.979827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.979827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.394701 (E_RNA)
where:
Base-Base interactions energy: -267.722
where: short stacking energy: -107.388
Base-Backbone interact. energy: -0.444
local terms energy: -117.227817
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -30.629
flat angles C4'-P-C4' energy: -27.057
flat angles P-C4'-P energy: -16.290
tors. eta vs tors. theta energy: -22.029
Dist. restrs. and SS energy: 6.415 (S_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: 317
Temperature: 1.300000
Total energy: -329.286621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.286621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.097169 (E_RNA)
where:
Base-Base interactions energy: -217.346
where: short stacking energy: -97.739
Base-Backbone interact. energy: -0.470
local terms energy: -117.281182
where:
bonds (distance) C4'-P energy: -19.557
bonds (distance) P-C4' energy: -31.778
flat angles C4'-P-C4' energy: -27.836
flat angles P-C4'-P energy: -21.605
tors. eta vs tors. theta energy: -16.505
Dist. restrs. and SS energy: 5.811 (S_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: 317
Temperature: 1.350000
Total energy: -173.353374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.353374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.668494 (E_RNA)
where:
Base-Base interactions energy: -90.536
where: short stacking energy: -42.677
Base-Backbone interact. energy: -0.983
local terms energy: -94.149561
where:
bonds (distance) C4'-P energy: -33.205
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -20.609
flat angles P-C4'-P energy: -8.253
tors. eta vs tors. theta energy: 0.004
Dist. restrs. and SS energy: 12.315 (S_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: 318
Temperature: 0.900000
Total energy: -573.858538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.858538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.515405 (E_RNA)
where:
Base-Base interactions energy: -404.228
where: short stacking energy: -179.413
Base-Backbone interact. energy: -0.010
local terms energy: -175.277532
where:
bonds (distance) C4'-P energy: -29.513
bonds (distance) P-C4' energy: -27.879
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -25.546
tors. eta vs tors. theta energy: -59.052
Dist. restrs. and SS energy: 5.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -574.016765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.016765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.950053 (E_RNA)
where:
Base-Base interactions energy: -393.022
where: short stacking energy: -176.063
Base-Backbone interact. energy: -0.004
local terms energy: -187.924219
where:
bonds (distance) C4'-P energy: -23.500
bonds (distance) P-C4' energy: -39.047
flat angles C4'-P-C4' energy: -39.396
flat angles P-C4'-P energy: -26.118
tors. eta vs tors. theta energy: -59.864
Dist. restrs. and SS energy: 6.933 (S_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: 318
Temperature: 1.000000
Total energy: -533.568822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.568822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.954356 (E_RNA)
where:
Base-Base interactions energy: -366.108
where: short stacking energy: -149.664
Base-Backbone interact. energy: -0.339
local terms energy: -173.506942
where:
bonds (distance) C4'-P energy: -31.302
bonds (distance) P-C4' energy: -32.784
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -27.148
tors. eta vs tors. theta energy: -49.085
Dist. restrs. and SS energy: 6.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -522.308609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.308609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.619059 (E_RNA)
where:
Base-Base interactions energy: -369.334
where: short stacking energy: -159.871
Base-Backbone interact. energy: -0.235
local terms energy: -159.049457
where:
bonds (distance) C4'-P energy: -27.839
bonds (distance) P-C4' energy: -37.922
flat angles C4'-P-C4' energy: -26.583
flat angles P-C4'-P energy: -16.555
tors. eta vs tors. theta energy: -50.150
Dist. restrs. and SS energy: 6.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -461.447734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.447734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.689681 (E_RNA)
where:
Base-Base interactions energy: -325.818
where: short stacking energy: -148.779
Base-Backbone interact. energy: -0.207
local terms energy: -140.665119
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -31.035
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -40.085
Dist. restrs. and SS energy: 5.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -484.083463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.083463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.319089 (E_RNA)
where:
Base-Base interactions energy: -329.057
where: short stacking energy: -148.483
Base-Backbone interact. energy: -0.293
local terms energy: -160.969319
where:
bonds (distance) C4'-P energy: -30.317
bonds (distance) P-C4' energy: -31.959
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -26.381
tors. eta vs tors. theta energy: -42.425
Dist. restrs. and SS energy: 6.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -435.702913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.702913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.386382 (E_RNA)
where:
Base-Base interactions energy: -285.328
where: short stacking energy: -131.500
Base-Backbone interact. energy: -0.864
local terms energy: -155.600885
where:
bonds (distance) C4'-P energy: -31.146
bonds (distance) P-C4' energy: -31.971
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -17.380
tors. eta vs tors. theta energy: -44.817
Dist. restrs. and SS energy: 5.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -396.594486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.594486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.272058 (E_RNA)
where:
Base-Base interactions energy: -266.726
where: short stacking energy: -125.755
Base-Backbone interact. energy: -0.786
local terms energy: -137.759396
where:
bonds (distance) C4'-P energy: -29.473
bonds (distance) P-C4' energy: -32.229
flat angles C4'-P-C4' energy: -25.056
flat angles P-C4'-P energy: -15.852
tors. eta vs tors. theta energy: -35.148
Dist. restrs. and SS energy: 8.678 (S_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: 318
Temperature: 1.300000
Total energy: -333.796210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.796210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.423251 (E_RNA)
where:
Base-Base interactions energy: -209.702
where: short stacking energy: -96.514
Base-Backbone interact. energy: -0.518
local terms energy: -129.203336
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -34.149
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -17.906
tors. eta vs tors. theta energy: -18.144
Dist. restrs. and SS energy: 5.627 (S_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: 318
Temperature: 1.350000
Total energy: -162.280605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.280605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.287400 (E_RNA)
where:
Base-Base interactions energy: -80.044
where: short stacking energy: -45.867
Base-Backbone interact. energy: -0.968
local terms energy: -85.274993
where:
bonds (distance) C4'-P energy: -27.081
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -19.581
flat angles P-C4'-P energy: -16.236
tors. eta vs tors. theta energy: 7.152
Dist. restrs. and SS energy: 4.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -581.487263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.487263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.635819 (E_RNA)
where:
Base-Base interactions energy: -400.504
where: short stacking energy: -185.703
Base-Backbone interact. energy: -0.091
local terms energy: -187.041126
where:
bonds (distance) C4'-P energy: -28.790
bonds (distance) P-C4' energy: -32.115
flat angles C4'-P-C4' energy: -38.276
flat angles P-C4'-P energy: -27.628
tors. eta vs tors. theta energy: -60.232
Dist. restrs. and SS energy: 6.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -566.407966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.407966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.893468 (E_RNA)
where:
Base-Base interactions energy: -387.417
where: short stacking energy: -173.493
Base-Backbone interact. energy: -0.290
local terms energy: -185.374786
where:
bonds (distance) C4'-P energy: -29.051
bonds (distance) P-C4' energy: -36.582
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -29.657
tors. eta vs tors. theta energy: -55.888
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -533.664370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.664370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.197489 (E_RNA)
where:
Base-Base interactions energy: -367.794
where: short stacking energy: -157.785
Base-Backbone interact. energy: -0.110
local terms energy: -171.293553
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -36.908
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -52.247
Dist. restrs. and SS energy: 5.533 (S_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: 319
Temperature: 1.050000
Total energy: -529.239695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.239695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.209875 (E_RNA)
where:
Base-Base interactions energy: -377.996
where: short stacking energy: -155.439
Base-Backbone interact. energy: -0.087
local terms energy: -159.127472
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -28.388
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -50.999
Dist. restrs. and SS energy: 7.970 (S_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: 319
Temperature: 1.100000
Total energy: -470.280422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.280422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.138341 (E_RNA)
where:
Base-Base interactions energy: -313.068
where: short stacking energy: -146.586
Base-Backbone interact. energy: -0.127
local terms energy: -162.943115
where:
bonds (distance) C4'-P energy: -34.752
bonds (distance) P-C4' energy: -34.289
flat angles C4'-P-C4' energy: -24.595
flat angles P-C4'-P energy: -23.601
tors. eta vs tors. theta energy: -45.707
Dist. restrs. and SS energy: 5.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -455.611749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.611749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.809663 (E_RNA)
where:
Base-Base interactions energy: -307.987
where: short stacking energy: -131.360
Base-Backbone interact. energy: -0.169
local terms energy: -154.654404
where:
bonds (distance) C4'-P energy: -27.193
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -37.733
flat angles P-C4'-P energy: -17.198
tors. eta vs tors. theta energy: -40.954
Dist. restrs. and SS energy: 7.198 (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: 4
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -431.874393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.874393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.067689 (E_RNA)
where:
Base-Base interactions energy: -287.119
where: short stacking energy: -128.964
Base-Backbone interact. energy: 0.181
local terms energy: -151.185815
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -37.343
flat angles C4'-P-C4' energy: -30.460
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -36.630
Dist. restrs. and SS energy: 6.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -419.221503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.221503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.484145 (E_RNA)
where:
Base-Base interactions energy: -282.662
where: short stacking energy: -115.149
Base-Backbone interact. energy: -1.130
local terms energy: -140.691586
where:
bonds (distance) C4'-P energy: -26.409
bonds (distance) P-C4' energy: -25.908
flat angles C4'-P-C4' energy: -33.505
flat angles P-C4'-P energy: -23.948
tors. eta vs tors. theta energy: -30.922
Dist. restrs. and SS energy: 5.263 (S_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: 319
Temperature: 1.300000
Total energy: -360.707830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.707830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.096566 (E_RNA)
where:
Base-Base interactions energy: -236.849
where: short stacking energy: -108.776
Base-Backbone interact. energy: -0.435
local terms energy: -129.812426
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -28.345
flat angles C4'-P-C4' energy: -27.692
flat angles P-C4'-P energy: -14.943
tors. eta vs tors. theta energy: -34.349
Dist. restrs. and SS energy: 6.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -206.236143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.236143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.650326 (E_RNA)
where:
Base-Base interactions energy: -101.769
where: short stacking energy: -59.171
Base-Backbone interact. energy: -0.879
local terms energy: -111.002171
where:
bonds (distance) C4'-P energy: -32.047
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -26.245
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -6.878
Dist. restrs. and SS energy: 7.414 (S_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: 320
Temperature: 0.900000
Total energy: -585.971369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.971369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.003343 (E_RNA)
where:
Base-Base interactions energy: -394.479
where: short stacking energy: -176.826
Base-Backbone interact. energy: -0.696
local terms energy: -196.892073
where:
bonds (distance) C4'-P energy: -32.301
bonds (distance) P-C4' energy: -42.031
flat angles C4'-P-C4' energy: -39.996
flat angles P-C4'-P energy: -23.664
tors. eta vs tors. theta energy: -58.900
Dist. restrs. and SS energy: 6.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -575.252339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.252339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.277804 (E_RNA)
where:
Base-Base interactions energy: -383.454
where: short stacking energy: -176.939
Base-Backbone interact. energy: -0.001
local terms energy: -196.822916
where:
bonds (distance) C4'-P energy: -29.636
bonds (distance) P-C4' energy: -37.732
flat angles C4'-P-C4' energy: -40.371
flat angles P-C4'-P energy: -29.248
tors. eta vs tors. theta energy: -59.836
Dist. restrs. and SS energy: 5.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -561.800471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.800471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.256548 (E_RNA)
where:
Base-Base interactions energy: -388.160
where: short stacking energy: -168.653
Base-Backbone interact. energy: -0.472
local terms energy: -179.624165
where:
bonds (distance) C4'-P energy: -29.506
bonds (distance) P-C4' energy: -32.336
flat angles C4'-P-C4' energy: -36.987
flat angles P-C4'-P energy: -22.381
tors. eta vs tors. theta energy: -58.414
Dist. restrs. and SS energy: 6.456 (S_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: 320
Temperature: 1.050000
Total energy: -527.206588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.206588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.473460 (E_RNA)
where:
Base-Base interactions energy: -356.043
where: short stacking energy: -142.394
Base-Backbone interact. energy: -0.904
local terms energy: -177.526469
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -37.293
flat angles C4'-P-C4' energy: -37.533
flat angles P-C4'-P energy: -28.853
tors. eta vs tors. theta energy: -46.153
Dist. restrs. and SS energy: 7.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -487.179068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.179068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.444034 (E_RNA)
where:
Base-Base interactions energy: -316.664
where: short stacking energy: -135.486
Base-Backbone interact. energy: -0.694
local terms energy: -176.086923
where:
bonds (distance) C4'-P energy: -36.122
bonds (distance) P-C4' energy: -32.349
flat angles C4'-P-C4' energy: -37.152
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -48.276
Dist. restrs. and SS energy: 6.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -453.172079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.172079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.461556 (E_RNA)
where:
Base-Base interactions energy: -317.882
where: short stacking energy: -142.770
Base-Backbone interact. energy: -0.579
local terms energy: -140.999944
where:
bonds (distance) C4'-P energy: -17.306
bonds (distance) P-C4' energy: -28.510
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -21.655
tors. eta vs tors. theta energy: -39.798
Dist. restrs. and SS energy: 6.289 (S_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: 320
Temperature: 1.200000
Total energy: -497.935413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.935413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.661731 (E_RNA)
where:
Base-Base interactions energy: -351.482
where: short stacking energy: -159.288
Base-Backbone interact. energy: -0.002
local terms energy: -154.091010
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -28.742
flat angles C4'-P-C4' energy: -35.527
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: -52.034
Dist. restrs. and SS energy: 5.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -415.718358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.718358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.035009 (E_RNA)
where:
Base-Base interactions energy: -277.861
where: short stacking energy: -116.956
Base-Backbone interact. energy: -0.753
local terms energy: -142.420495
where:
bonds (distance) C4'-P energy: -30.077
bonds (distance) P-C4' energy: -25.205
flat angles C4'-P-C4' energy: -25.533
flat angles P-C4'-P energy: -27.624
tors. eta vs tors. theta energy: -33.981
Dist. restrs. and SS energy: 5.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -371.113779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.113779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.393188 (E_RNA)
where:
Base-Base interactions energy: -241.602
where: short stacking energy: -95.625
Base-Backbone interact. energy: 1.138
local terms energy: -135.929013
where:
bonds (distance) C4'-P energy: -30.166
bonds (distance) P-C4' energy: -32.221
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -16.530
tors. eta vs tors. theta energy: -27.735
Dist. restrs. and SS energy: 5.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -192.878188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.878188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.399785 (E_RNA)
where:
Base-Base interactions energy: -78.412
where: short stacking energy: -54.122
Base-Backbone interact. energy: -0.792
local terms energy: -117.196526
where:
bonds (distance) C4'-P energy: -27.104
bonds (distance) P-C4' energy: -34.707
flat angles C4'-P-C4' energy: -25.215
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -11.920
Dist. restrs. and SS energy: 3.522 (S_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: 321
Temperature: 0.900000
Total energy: -572.111148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.111148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.588639 (E_RNA)
where:
Base-Base interactions energy: -387.129
where: short stacking energy: -182.268
Base-Backbone interact. energy: -0.239
local terms energy: -190.679804
where:
bonds (distance) C4'-P energy: -33.794
bonds (distance) P-C4' energy: -36.824
flat angles C4'-P-C4' energy: -36.646
flat angles P-C4'-P energy: -27.356
tors. eta vs tors. theta energy: -56.059
Dist. restrs. and SS energy: 5.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -538.840823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.840823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.774670 (E_RNA)
where:
Base-Base interactions energy: -375.256
where: short stacking energy: -176.165
Base-Backbone interact. energy: -0.237
local terms energy: -170.992794
where:
bonds (distance) C4'-P energy: -29.356
bonds (distance) P-C4' energy: -28.160
flat angles C4'-P-C4' energy: -36.294
flat angles P-C4'-P energy: -25.739
tors. eta vs tors. theta energy: -51.444
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -564.563262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.563262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.547759 (E_RNA)
where:
Base-Base interactions energy: -394.700
where: short stacking energy: -173.656
Base-Backbone interact. energy: -0.228
local terms energy: -176.045998
where:
bonds (distance) C4'-P energy: -35.778
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -30.298
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -57.867
Dist. restrs. and SS energy: 5.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -539.652847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.652847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.877318 (E_RNA)
where:
Base-Base interactions energy: -365.965
where: short stacking energy: -157.198
Base-Backbone interact. energy: -0.272
local terms energy: -180.267130
where:
bonds (distance) C4'-P energy: -31.381
bonds (distance) P-C4' energy: -35.845
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -26.076
tors. eta vs tors. theta energy: -55.965
Dist. restrs. and SS energy: 6.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -503.241574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.241574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.449314 (E_RNA)
where:
Base-Base interactions energy: -345.854
where: short stacking energy: -151.190
Base-Backbone interact. energy: -0.077
local terms energy: -163.518087
where:
bonds (distance) C4'-P energy: -25.333
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -27.231
tors. eta vs tors. theta energy: -44.182
Dist. restrs. and SS energy: 6.208 (S_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: 321
Temperature: 1.150000
Total energy: -511.289484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.289484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.765425 (E_RNA)
where:
Base-Base interactions energy: -357.896
where: short stacking energy: -152.116
Base-Backbone interact. energy: 1.134
local terms energy: -159.116156
where:
bonds (distance) C4'-P energy: -25.813
bonds (distance) P-C4' energy: -28.566
flat angles C4'-P-C4' energy: -39.410
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -45.181
Dist. restrs. and SS energy: 4.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -447.587991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.587991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.065534 (E_RNA)
where:
Base-Base interactions energy: -301.423
where: short stacking energy: -117.472
Base-Backbone interact. energy: -0.296
local terms energy: -152.346754
where:
bonds (distance) C4'-P energy: -17.253
bonds (distance) P-C4' energy: -36.649
flat angles C4'-P-C4' energy: -37.186
flat angles P-C4'-P energy: -24.989
tors. eta vs tors. theta energy: -36.270
Dist. restrs. and SS energy: 6.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -400.166610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.166610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.028249 (E_RNA)
where:
Base-Base interactions energy: -267.101
where: short stacking energy: -121.432
Base-Backbone interact. energy: -0.378
local terms energy: -139.549474
where:
bonds (distance) C4'-P energy: -32.028
bonds (distance) P-C4' energy: -26.865
flat angles C4'-P-C4' energy: -26.757
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -33.317
Dist. restrs. and SS energy: 6.862 (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: 321
Temperature: 1.300000
Total energy: -381.914657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.914657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.986311 (E_RNA)
where:
Base-Base interactions energy: -260.412
where: short stacking energy: -105.009
Base-Backbone interact. energy: -0.472
local terms energy: -127.101812
where:
bonds (distance) C4'-P energy: -17.553
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -18.241
tors. eta vs tors. theta energy: -37.690
Dist. restrs. and SS energy: 6.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -176.587967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.587967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.730076 (E_RNA)
where:
Base-Base interactions energy: -99.892
where: short stacking energy: -45.825
Base-Backbone interact. energy: -0.415
local terms energy: -84.423445
where:
bonds (distance) C4'-P energy: -27.663
bonds (distance) P-C4' energy: -26.802
flat angles C4'-P-C4' energy: -24.385
flat angles P-C4'-P energy: -14.498
tors. eta vs tors. theta energy: 8.925
Dist. restrs. and SS energy: 8.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -579.899835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.899835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.287648 (E_RNA)
where:
Base-Base interactions energy: -391.228
where: short stacking energy: -185.324
Base-Backbone interact. energy: -0.159
local terms energy: -194.900577
where:
bonds (distance) C4'-P energy: -34.952
bonds (distance) P-C4' energy: -33.667
flat angles C4'-P-C4' energy: -40.641
flat angles P-C4'-P energy: -30.412
tors. eta vs tors. theta energy: -55.228
Dist. restrs. and SS energy: 6.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -571.130988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.130988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.265923 (E_RNA)
where:
Base-Base interactions energy: -398.995
where: short stacking energy: -165.841
Base-Backbone interact. energy: -0.150
local terms energy: -178.120993
where:
bonds (distance) C4'-P energy: -30.300
bonds (distance) P-C4' energy: -37.419
flat angles C4'-P-C4' energy: -41.654
flat angles P-C4'-P energy: -17.022
tors. eta vs tors. theta energy: -51.726
Dist. restrs. and SS energy: 6.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -567.852184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.852184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.718391 (E_RNA)
where:
Base-Base interactions energy: -395.561
where: short stacking energy: -177.474
Base-Backbone interact. energy: -0.235
local terms energy: -176.922316
where:
bonds (distance) C4'-P energy: -29.616
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -38.822
flat angles P-C4'-P energy: -26.890
tors. eta vs tors. theta energy: -60.086
Dist. restrs. and SS energy: 4.866 (S_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: 322
Temperature: 1.050000
Total energy: -550.592016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.592016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.503389 (E_RNA)
where:
Base-Base interactions energy: -381.777
where: short stacking energy: -169.974
Base-Backbone interact. energy: -0.081
local terms energy: -174.095562
where:
bonds (distance) C4'-P energy: -26.012
bonds (distance) P-C4' energy: -32.939
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -60.369
Dist. restrs. and SS energy: 4.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -528.097183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.097183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.879674 (E_RNA)
where:
Base-Base interactions energy: -363.470
where: short stacking energy: -155.962
Base-Backbone interact. energy: -0.133
local terms energy: -170.276879
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -35.469
flat angles C4'-P-C4' energy: -33.050
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -52.195
Dist. restrs. and SS energy: 5.782 (S_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: 322
Temperature: 1.150000
Total energy: -498.725095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.725095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.518154 (E_RNA)
where:
Base-Base interactions energy: -336.681
where: short stacking energy: -160.138
Base-Backbone interact. energy: -0.104
local terms energy: -166.732899
where:
bonds (distance) C4'-P energy: -31.175
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -23.551
tors. eta vs tors. theta energy: -49.602
Dist. restrs. and SS energy: 4.793 (S_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: 322
Temperature: 1.200000
Total energy: -411.189813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.189813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.163140 (E_RNA)
where:
Base-Base interactions energy: -267.857
where: short stacking energy: -122.081
Base-Backbone interact. energy: -2.345
local terms energy: -146.960656
where:
bonds (distance) C4'-P energy: -17.207
bonds (distance) P-C4' energy: -32.166
flat angles C4'-P-C4' energy: -38.461
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -38.954
Dist. restrs. and SS energy: 5.973 (S_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: 322
Temperature: 1.250000
Total energy: -424.199658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.199658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.616797 (E_RNA)
where:
Base-Base interactions energy: -295.046
where: short stacking energy: -114.175
Base-Backbone interact. energy: -0.702
local terms energy: -134.868955
where:
bonds (distance) C4'-P energy: -29.005
bonds (distance) P-C4' energy: -23.939
flat angles C4'-P-C4' energy: -25.312
flat angles P-C4'-P energy: -20.156
tors. eta vs tors. theta energy: -36.456
Dist. restrs. and SS energy: 6.417 (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: 8
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -379.463230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.463230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.301820 (E_RNA)
where:
Base-Base interactions energy: -242.755
where: short stacking energy: -106.204
Base-Backbone interact. energy: -0.224
local terms energy: -141.322369
where:
bonds (distance) C4'-P energy: -37.025
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -25.741
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -30.539
Dist. restrs. and SS energy: 4.839 (S_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: 322
Temperature: 1.350000
Total energy: -182.047820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.047820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.372719 (E_RNA)
where:
Base-Base interactions energy: -92.952
where: short stacking energy: -50.359
Base-Backbone interact. energy: -0.907
local terms energy: -95.513662
where:
bonds (distance) C4'-P energy: -25.790
bonds (distance) P-C4' energy: -29.174
flat angles C4'-P-C4' energy: -20.347
flat angles P-C4'-P energy: -19.691
tors. eta vs tors. theta energy: -0.513
Dist. restrs. and SS energy: 7.325 (S_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: 323
Temperature: 0.900000
Total energy: -568.725854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.725854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.231931 (E_RNA)
where:
Base-Base interactions energy: -385.922
where: short stacking energy: -172.891
Base-Backbone interact. energy: -0.183
local terms energy: -189.126361
where:
bonds (distance) C4'-P energy: -34.302
bonds (distance) P-C4' energy: -36.550
flat angles C4'-P-C4' energy: -39.876
flat angles P-C4'-P energy: -25.008
tors. eta vs tors. theta energy: -53.391
Dist. restrs. and SS energy: 6.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -553.325595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.325595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.239762 (E_RNA)
where:
Base-Base interactions energy: -375.800
where: short stacking energy: -155.676
Base-Backbone interact. energy: -0.424
local terms energy: -184.097900
where:
bonds (distance) C4'-P energy: -33.330
bonds (distance) P-C4' energy: -32.564
flat angles C4'-P-C4' energy: -38.445
flat angles P-C4'-P energy: -28.766
tors. eta vs tors. theta energy: -50.993
Dist. restrs. and SS energy: 6.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -568.312883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.312883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.519114 (E_RNA)
where:
Base-Base interactions energy: -391.412
where: short stacking energy: -186.981
Base-Backbone interact. energy: -0.643
local terms energy: -181.464118
where:
bonds (distance) C4'-P energy: -36.510
bonds (distance) P-C4' energy: -27.738
flat angles C4'-P-C4' energy: -33.521
flat angles P-C4'-P energy: -26.899
tors. eta vs tors. theta energy: -56.796
Dist. restrs. and SS energy: 5.206 (S_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: 323
Temperature: 1.050000
Total energy: -564.272527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.272527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.627347 (E_RNA)
where:
Base-Base interactions energy: -385.837
where: short stacking energy: -172.020
Base-Backbone interact. energy: -0.289
local terms energy: -184.501097
where:
bonds (distance) C4'-P energy: -31.471
bonds (distance) P-C4' energy: -32.964
flat angles C4'-P-C4' energy: -37.852
flat angles P-C4'-P energy: -25.508
tors. eta vs tors. theta energy: -56.705
Dist. restrs. and SS energy: 6.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -526.115209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.115209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.996566 (E_RNA)
where:
Base-Base interactions energy: -365.085
where: short stacking energy: -169.707
Base-Backbone interact. energy: -0.056
local terms energy: -166.855604
where:
bonds (distance) C4'-P energy: -31.933
bonds (distance) P-C4' energy: -28.486
flat angles C4'-P-C4' energy: -33.055
flat angles P-C4'-P energy: -18.625
tors. eta vs tors. theta energy: -54.757
Dist. restrs. and SS energy: 5.881 (S_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: 323
Temperature: 1.150000
Total energy: -476.615592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.615592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.547850 (E_RNA)
where:
Base-Base interactions energy: -333.670
where: short stacking energy: -151.926
Base-Backbone interact. energy: -0.335
local terms energy: -148.542347
where:
bonds (distance) C4'-P energy: -32.014
bonds (distance) P-C4' energy: -24.633
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -17.235
tors. eta vs tors. theta energy: -43.448
Dist. restrs. and SS energy: 5.932 (S_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: 323
Temperature: 1.200000
Total energy: -410.236147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.236147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.053426 (E_RNA)
where:
Base-Base interactions energy: -267.000
where: short stacking energy: -116.968
Base-Backbone interact. energy: 2.601
local terms energy: -151.654335
where:
bonds (distance) C4'-P energy: -30.093
bonds (distance) P-C4' energy: -34.376
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -23.333
tors. eta vs tors. theta energy: -31.492
Dist. restrs. and SS energy: 5.817 (S_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: 323
Temperature: 1.250000
Total energy: -401.975704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.975704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.664888 (E_RNA)
where:
Base-Base interactions energy: -260.052
where: short stacking energy: -125.424
Base-Backbone interact. energy: -0.282
local terms energy: -148.330768
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -32.202
flat angles C4'-P-C4' energy: -33.921
flat angles P-C4'-P energy: -21.092
tors. eta vs tors. theta energy: -35.424
Dist. restrs. and SS energy: 6.689 (S_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: 323
Temperature: 1.300000
Total energy: -422.741316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.741316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.826930 (E_RNA)
where:
Base-Base interactions energy: -282.993
where: short stacking energy: -120.429
Base-Backbone interact. energy: 2.439
local terms energy: -148.272838
where:
bonds (distance) C4'-P energy: -29.766
bonds (distance) P-C4' energy: -33.003
flat angles C4'-P-C4' energy: -26.985
flat angles P-C4'-P energy: -25.552
tors. eta vs tors. theta energy: -32.967
Dist. restrs. and SS energy: 6.086 (S_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: 323
Temperature: 1.350000
Total energy: -228.191037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.191037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.668769 (E_RNA)
where:
Base-Base interactions energy: -124.973
where: short stacking energy: -62.516
Base-Backbone interact. energy: 1.463
local terms energy: -113.159588
where:
bonds (distance) C4'-P energy: -33.828
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -29.473
flat angles P-C4'-P energy: -15.570
tors. eta vs tors. theta energy: -6.398
Dist. restrs. and SS energy: 8.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -556.804466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.804466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.346405 (E_RNA)
where:
Base-Base interactions energy: -378.945
where: short stacking energy: -172.368
Base-Backbone interact. energy: -0.356
local terms energy: -183.111655
where:
bonds (distance) C4'-P energy: -26.970
bonds (distance) P-C4' energy: -34.940
flat angles C4'-P-C4' energy: -37.601
flat angles P-C4'-P energy: -27.652
tors. eta vs tors. theta energy: -55.949
Dist. restrs. and SS energy: 5.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -564.708600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.708600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.052380 (E_RNA)
where:
Base-Base interactions energy: -388.611
where: short stacking energy: -176.451
Base-Backbone interact. energy: -0.032
local terms energy: -183.648420
where:
bonds (distance) C4'-P energy: -31.092
bonds (distance) P-C4' energy: -32.980
flat angles C4'-P-C4' energy: -36.113
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -58.206
Dist. restrs. and SS energy: 5.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -565.793785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.793785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.457595 (E_RNA)
where:
Base-Base interactions energy: -378.073
where: short stacking energy: -166.214
Base-Backbone interact. energy: -0.232
local terms energy: -194.152329
where:
bonds (distance) C4'-P energy: -38.059
bonds (distance) P-C4' energy: -34.050
flat angles C4'-P-C4' energy: -39.821
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -55.548
Dist. restrs. and SS energy: 6.664 (S_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: 324
Temperature: 1.050000
Total energy: -546.350793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.350793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.249123 (E_RNA)
where:
Base-Base interactions energy: -370.706
where: short stacking energy: -178.033
Base-Backbone interact. energy: -0.011
local terms energy: -181.532691
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -32.368
flat angles C4'-P-C4' energy: -35.073
flat angles P-C4'-P energy: -29.069
tors. eta vs tors. theta energy: -57.724
Dist. restrs. and SS energy: 5.898 (S_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: 324
Temperature: 1.100000
Total energy: -515.142590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.142590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.154032 (E_RNA)
where:
Base-Base interactions energy: -353.966
where: short stacking energy: -145.243
Base-Backbone interact. energy: -0.334
local terms energy: -167.854378
where:
bonds (distance) C4'-P energy: -34.593
bonds (distance) P-C4' energy: -36.040
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: -43.250
Dist. restrs. and SS energy: 7.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -485.325667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.325667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.047430 (E_RNA)
where:
Base-Base interactions energy: -336.186
where: short stacking energy: -153.466
Base-Backbone interact. energy: 1.528
local terms energy: -156.649628
where:
bonds (distance) C4'-P energy: -28.171
bonds (distance) P-C4' energy: -30.901
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -49.192
Dist. restrs. and SS energy: 5.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -398.151082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.151082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.987340 (E_RNA)
where:
Base-Base interactions energy: -270.545
where: short stacking energy: -119.388
Base-Backbone interact. energy: -0.110
local terms energy: -133.332346
where:
bonds (distance) C4'-P energy: -30.825
bonds (distance) P-C4' energy: -29.125
flat angles C4'-P-C4' energy: -25.584
flat angles P-C4'-P energy: -16.521
tors. eta vs tors. theta energy: -31.277
Dist. restrs. and SS energy: 5.836 (S_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: 324
Temperature: 1.250000
Total energy: -365.791109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.791109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.427306 (E_RNA)
where:
Base-Base interactions energy: -245.842
where: short stacking energy: -102.595
Base-Backbone interact. energy: -0.604
local terms energy: -126.980797
where:
bonds (distance) C4'-P energy: -22.614
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -39.274
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -28.590
Dist. restrs. and SS energy: 7.636 (S_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: 324
Temperature: 1.300000
Total energy: -422.572580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.572580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.799836 (E_RNA)
where:
Base-Base interactions energy: -298.500
where: short stacking energy: -123.035
Base-Backbone interact. energy: 0.889
local terms energy: -133.187979
where:
bonds (distance) C4'-P energy: -14.789
bonds (distance) P-C4' energy: -30.927
flat angles C4'-P-C4' energy: -35.577
flat angles P-C4'-P energy: -20.310
tors. eta vs tors. theta energy: -31.584
Dist. restrs. and SS energy: 8.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -278.503164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.503164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.587070 (E_RNA)
where:
Base-Base interactions energy: -171.215
where: short stacking energy: -75.825
Base-Backbone interact. energy: 0.608
local terms energy: -113.979652
where:
bonds (distance) C4'-P energy: -18.894
bonds (distance) P-C4' energy: -33.535
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: -11.178
Dist. restrs. and SS energy: 6.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -559.638205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.638205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.044234 (E_RNA)
where:
Base-Base interactions energy: -382.004
where: short stacking energy: -170.132
Base-Backbone interact. energy: -0.028
local terms energy: -182.011889
where:
bonds (distance) C4'-P energy: -32.271
bonds (distance) P-C4' energy: -34.428
flat angles C4'-P-C4' energy: -36.985
flat angles P-C4'-P energy: -25.835
tors. eta vs tors. theta energy: -52.492
Dist. restrs. and SS energy: 4.406 (S_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: 325
Temperature: 0.950000
Total energy: -569.801202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.801202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.225553 (E_RNA)
where:
Base-Base interactions energy: -395.053
where: short stacking energy: -183.627
Base-Backbone interact. energy: -0.014
local terms energy: -180.281321
where:
bonds (distance) C4'-P energy: -30.841
bonds (distance) P-C4' energy: -31.443
flat angles C4'-P-C4' energy: -35.294
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -57.379
Dist. restrs. and SS energy: 5.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -542.967615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.967615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.829914 (E_RNA)
where:
Base-Base interactions energy: -379.123
where: short stacking energy: -155.702
Base-Backbone interact. energy: -0.816
local terms energy: -168.890386
where:
bonds (distance) C4'-P energy: -31.432
bonds (distance) P-C4' energy: -34.138
flat angles C4'-P-C4' energy: -35.179
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: -44.708
Dist. restrs. and SS energy: 5.862 (S_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: 325
Temperature: 1.050000
Total energy: -500.060308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.060308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.159931 (E_RNA)
where:
Base-Base interactions energy: -343.941
where: short stacking energy: -149.180
Base-Backbone interact. energy: -0.452
local terms energy: -162.766968
where:
bonds (distance) C4'-P energy: -30.760
bonds (distance) P-C4' energy: -32.206
flat angles C4'-P-C4' energy: -29.260
flat angles P-C4'-P energy: -25.893
tors. eta vs tors. theta energy: -44.648
Dist. restrs. and SS energy: 7.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -537.444477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.444477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.434321 (E_RNA)
where:
Base-Base interactions energy: -385.371
where: short stacking energy: -171.564
Base-Backbone interact. energy: -0.686
local terms energy: -157.377609
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -19.834
tors. eta vs tors. theta energy: -54.779
Dist. restrs. and SS energy: 5.990 (S_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: 325
Temperature: 1.150000
Total energy: -409.416783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.416783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.961061 (E_RNA)
where:
Base-Base interactions energy: -272.074
where: short stacking energy: -135.536
Base-Backbone interact. energy: -0.376
local terms energy: -142.511831
where:
bonds (distance) C4'-P energy: -21.809
bonds (distance) P-C4' energy: -31.436
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -41.174
Dist. restrs. and SS energy: 5.544 (S_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: 325
Temperature: 1.200000
Total energy: -472.436973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.436973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.432453 (E_RNA)
where:
Base-Base interactions energy: -315.874
where: short stacking energy: -130.240
Base-Backbone interact. energy: -0.682
local terms energy: -161.876424
where:
bonds (distance) C4'-P energy: -32.915
bonds (distance) P-C4' energy: -27.623
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -21.824
tors. eta vs tors. theta energy: -47.789
Dist. restrs. and SS energy: 5.995 (S_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: 325
Temperature: 1.250000
Total energy: -390.352814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.352814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.995769 (E_RNA)
where:
Base-Base interactions energy: -260.484
where: short stacking energy: -116.197
Base-Backbone interact. energy: -0.415
local terms energy: -135.096324
where:
bonds (distance) C4'-P energy: -22.069
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -29.167
flat angles P-C4'-P energy: -16.219
tors. eta vs tors. theta energy: -39.486
Dist. restrs. and SS energy: 5.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -365.862582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.862582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.064528 (E_RNA)
where:
Base-Base interactions energy: -236.266
where: short stacking energy: -102.103
Base-Backbone interact. energy: -0.429
local terms energy: -136.369416
where:
bonds (distance) C4'-P energy: -30.413
bonds (distance) P-C4' energy: -30.298
flat angles C4'-P-C4' energy: -28.783
flat angles P-C4'-P energy: -17.136
tors. eta vs tors. theta energy: -29.739
Dist. restrs. and SS energy: 7.202 (S_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: 325
Temperature: 1.350000
Total energy: -221.253811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.253811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.654173 (E_RNA)
where:
Base-Base interactions energy: -135.376
where: short stacking energy: -67.564
Base-Backbone interact. energy: 0.027
local terms energy: -91.305656
where:
bonds (distance) C4'-P energy: -15.943
bonds (distance) P-C4' energy: -29.400
flat angles C4'-P-C4' energy: -24.516
flat angles P-C4'-P energy: -13.408
tors. eta vs tors. theta energy: -8.039
Dist. restrs. and SS energy: 5.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -579.444654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.444654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.170807 (E_RNA)
where:
Base-Base interactions energy: -397.302
where: short stacking energy: -175.928
Base-Backbone interact. energy: -0.992
local terms energy: -187.082224
where:
bonds (distance) C4'-P energy: -32.459
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -36.247
flat angles P-C4'-P energy: -29.160
tors. eta vs tors. theta energy: -57.491
Dist. restrs. and SS energy: 5.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -566.628568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.628568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.678686 (E_RNA)
where:
Base-Base interactions energy: -390.772
where: short stacking energy: -168.723
Base-Backbone interact. energy: -0.457
local terms energy: -180.449119
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -37.159
flat angles C4'-P-C4' energy: -38.914
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -50.506
Dist. restrs. and SS energy: 5.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -571.047226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.047226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.738726 (E_RNA)
where:
Base-Base interactions energy: -397.035
where: short stacking energy: -171.971
Base-Backbone interact. energy: 0.972
local terms energy: -180.675548
where:
bonds (distance) C4'-P energy: -25.851
bonds (distance) P-C4' energy: -32.619
flat angles C4'-P-C4' energy: -37.763
flat angles P-C4'-P energy: -30.638
tors. eta vs tors. theta energy: -53.804
Dist. restrs. and SS energy: 5.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -511.024505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.024505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.328514 (E_RNA)
where:
Base-Base interactions energy: -356.299
where: short stacking energy: -148.286
Base-Backbone interact. energy: -0.085
local terms energy: -160.944761
where:
bonds (distance) C4'-P energy: -28.849
bonds (distance) P-C4' energy: -32.756
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -46.421
Dist. restrs. and SS energy: 6.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -527.968095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.968095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.171904 (E_RNA)
where:
Base-Base interactions energy: -365.043
where: short stacking energy: -161.693
Base-Backbone interact. energy: -0.005
local terms energy: -168.124100
where:
bonds (distance) C4'-P energy: -36.043
bonds (distance) P-C4' energy: -33.805
flat angles C4'-P-C4' energy: -34.319
flat angles P-C4'-P energy: -14.950
tors. eta vs tors. theta energy: -49.007
Dist. restrs. and SS energy: 5.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -402.224030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.224030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.057811 (E_RNA)
where:
Base-Base interactions energy: -251.120
where: short stacking energy: -106.618
Base-Backbone interact. energy: -0.655
local terms energy: -156.283616
where:
bonds (distance) C4'-P energy: -35.047
bonds (distance) P-C4' energy: -32.598
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -20.002
tors. eta vs tors. theta energy: -38.997
Dist. restrs. and SS energy: 5.834 (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: 5
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -419.413198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.413198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.456845 (E_RNA)
where:
Base-Base interactions energy: -279.322
where: short stacking energy: -119.272
Base-Backbone interact. energy: 0.752
local terms energy: -147.887184
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -21.232
flat angles C4'-P-C4' energy: -37.461
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -35.795
Dist. restrs. and SS energy: 7.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -414.644493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.644493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.789314 (E_RNA)
where:
Base-Base interactions energy: -270.800
where: short stacking energy: -112.503
Base-Backbone interact. energy: -1.465
local terms energy: -147.524530
where:
bonds (distance) C4'-P energy: -34.279
bonds (distance) P-C4' energy: -32.211
flat angles C4'-P-C4' energy: -25.583
flat angles P-C4'-P energy: -17.221
tors. eta vs tors. theta energy: -38.230
Dist. restrs. and SS energy: 5.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -383.601501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.601501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.741732 (E_RNA)
where:
Base-Base interactions energy: -251.953
where: short stacking energy: -109.977
Base-Backbone interact. energy: -1.076
local terms energy: -134.712623
where:
bonds (distance) C4'-P energy: -25.446
bonds (distance) P-C4' energy: -31.332
flat angles C4'-P-C4' energy: -30.743
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -31.053
Dist. restrs. and SS energy: 4.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -225.449670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.449670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.056614 (E_RNA)
where:
Base-Base interactions energy: -120.140
where: short stacking energy: -75.414
Base-Backbone interact. energy: -0.366
local terms energy: -111.550135
where:
bonds (distance) C4'-P energy: -21.482
bonds (distance) P-C4' energy: -34.543
flat angles C4'-P-C4' energy: -26.029
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -9.838
Dist. restrs. and SS energy: 6.607 (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: 4
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -563.498235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.498235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.218064 (E_RNA)
where:
Base-Base interactions energy: -382.612
where: short stacking energy: -167.847
Base-Backbone interact. energy: -0.027
local terms energy: -186.579844
where:
bonds (distance) C4'-P energy: -31.964
bonds (distance) P-C4' energy: -39.339
flat angles C4'-P-C4' energy: -36.544
flat angles P-C4'-P energy: -27.256
tors. eta vs tors. theta energy: -51.477
Dist. restrs. and SS energy: 5.720 (S_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: 327
Temperature: 0.950000
Total energy: -571.467917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.467917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.794445 (E_RNA)
where:
Base-Base interactions energy: -388.620
where: short stacking energy: -167.949
Base-Backbone interact. energy: -0.581
local terms energy: -188.644274
where:
bonds (distance) C4'-P energy: -35.585
bonds (distance) P-C4' energy: -37.624
flat angles C4'-P-C4' energy: -38.481
flat angles P-C4'-P energy: -24.083
tors. eta vs tors. theta energy: -52.870
Dist. restrs. and SS energy: 6.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -529.240069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.240069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.240911 (E_RNA)
where:
Base-Base interactions energy: -380.133
where: short stacking energy: -155.994
Base-Backbone interact. energy: -0.100
local terms energy: -155.007568
where:
bonds (distance) C4'-P energy: -15.994
bonds (distance) P-C4' energy: -39.799
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -15.955
tors. eta vs tors. theta energy: -50.250
Dist. restrs. and SS energy: 6.001 (S_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: 327
Temperature: 1.050000
Total energy: -538.423830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.423830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.716484 (E_RNA)
where:
Base-Base interactions energy: -374.960
where: short stacking energy: -172.679
Base-Backbone interact. energy: 0.415
local terms energy: -169.170967
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -30.029
flat angles C4'-P-C4' energy: -36.932
flat angles P-C4'-P energy: -19.068
tors. eta vs tors. theta energy: -54.373
Dist. restrs. and SS energy: 5.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -500.332239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.332239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.335049 (E_RNA)
where:
Base-Base interactions energy: -338.376
where: short stacking energy: -151.608
Base-Backbone interact. energy: 0.069
local terms energy: -169.027792
where:
bonds (distance) C4'-P energy: -24.766
bonds (distance) P-C4' energy: -36.875
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -27.376
tors. eta vs tors. theta energy: -48.066
Dist. restrs. and SS energy: 7.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -404.550988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.550988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.507499 (E_RNA)
where:
Base-Base interactions energy: -264.246
where: short stacking energy: -124.754
Base-Backbone interact. energy: -0.258
local terms energy: -148.003831
where:
bonds (distance) C4'-P energy: -28.853
bonds (distance) P-C4' energy: -32.783
flat angles C4'-P-C4' energy: -33.508
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -30.332
Dist. restrs. and SS energy: 7.957 (S_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: 327
Temperature: 1.200000
Total energy: -406.871130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.871130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.397788 (E_RNA)
where:
Base-Base interactions energy: -260.787
where: short stacking energy: -125.311
Base-Backbone interact. energy: 1.622
local terms energy: -153.232806
where:
bonds (distance) C4'-P energy: -33.776
bonds (distance) P-C4' energy: -35.827
flat angles C4'-P-C4' energy: -26.791
flat angles P-C4'-P energy: -15.472
tors. eta vs tors. theta energy: -41.367
Dist. restrs. and SS energy: 5.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -394.094151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.094151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.017934 (E_RNA)
where:
Base-Base interactions energy: -243.273
where: short stacking energy: -128.352
Base-Backbone interact. energy: -0.637
local terms energy: -157.108425
where:
bonds (distance) C4'-P energy: -29.027
bonds (distance) P-C4' energy: -30.452
flat angles C4'-P-C4' energy: -32.285
flat angles P-C4'-P energy: -24.998
tors. eta vs tors. theta energy: -40.346
Dist. restrs. and SS energy: 6.924 (S_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: 327
Temperature: 1.300000
Total energy: -404.752819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.752819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.082282 (E_RNA)
where:
Base-Base interactions energy: -264.420
where: short stacking energy: -122.719
Base-Backbone interact. energy: -0.293
local terms energy: -146.368380
where:
bonds (distance) C4'-P energy: -24.975
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -31.602
flat angles P-C4'-P energy: -25.732
tors. eta vs tors. theta energy: -35.632
Dist. restrs. and SS energy: 6.329 (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: 1
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -232.665228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.665228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.306578 (E_RNA)
where:
Base-Base interactions energy: -155.831
where: short stacking energy: -74.410
Base-Backbone interact. energy: -0.748
local terms energy: -84.727250
where:
bonds (distance) C4'-P energy: -22.829
bonds (distance) P-C4' energy: -32.035
flat angles C4'-P-C4' energy: -12.511
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: 3.385
Dist. restrs. and SS energy: 8.641 (S_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: 328
Temperature: 0.900000
Total energy: -582.944599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.944599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.969354 (E_RNA)
where:
Base-Base interactions energy: -393.281
where: short stacking energy: -175.762
Base-Backbone interact. energy: -0.007
local terms energy: -194.787626
where:
bonds (distance) C4'-P energy: -37.435
bonds (distance) P-C4' energy: -34.022
flat angles C4'-P-C4' energy: -37.079
flat angles P-C4'-P energy: -27.298
tors. eta vs tors. theta energy: -58.953
Dist. restrs. and SS energy: 5.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -566.945155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.945155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.722683 (E_RNA)
where:
Base-Base interactions energy: -383.840
where: short stacking energy: -168.122
Base-Backbone interact. energy: 1.416
local terms energy: -190.298990
where:
bonds (distance) C4'-P energy: -38.127
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -40.272
flat angles P-C4'-P energy: -28.329
tors. eta vs tors. theta energy: -55.360
Dist. restrs. and SS energy: 5.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -557.292341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.292341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.272972 (E_RNA)
where:
Base-Base interactions energy: -380.135
where: short stacking energy: -176.576
Base-Backbone interact. energy: -0.284
local terms energy: -183.011247
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -39.742
flat angles C4'-P-C4' energy: -35.137
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -54.785
Dist. restrs. and SS energy: 5.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -523.655504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.655504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.936341 (E_RNA)
where:
Base-Base interactions energy: -348.053
where: short stacking energy: -159.478
Base-Backbone interact. energy: -0.583
local terms energy: -179.299829
where:
bonds (distance) C4'-P energy: -34.890
bonds (distance) P-C4' energy: -38.531
flat angles C4'-P-C4' energy: -33.567
flat angles P-C4'-P energy: -24.563
tors. eta vs tors. theta energy: -47.749
Dist. restrs. and SS energy: 4.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -497.287967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.287967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.736751 (E_RNA)
where:
Base-Base interactions energy: -322.804
where: short stacking energy: -150.825
Base-Backbone interact. energy: 0.272
local terms energy: -181.204785
where:
bonds (distance) C4'-P energy: -34.087
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -39.383
flat angles P-C4'-P energy: -30.952
tors. eta vs tors. theta energy: -46.883
Dist. restrs. and SS energy: 6.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -408.663875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.663875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.141025 (E_RNA)
where:
Base-Base interactions energy: -260.825
where: short stacking energy: -121.768
Base-Backbone interact. energy: -0.309
local terms energy: -154.007314
where:
bonds (distance) C4'-P energy: -31.108
bonds (distance) P-C4' energy: -36.738
flat angles C4'-P-C4' energy: -33.595
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -29.870
Dist. restrs. and SS energy: 6.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -401.404047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.404047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.555222 (E_RNA)
where:
Base-Base interactions energy: -261.670
where: short stacking energy: -123.129
Base-Backbone interact. energy: -1.570
local terms energy: -144.315553
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -39.044
flat angles P-C4'-P energy: -19.579
tors. eta vs tors. theta energy: -33.403
Dist. restrs. and SS energy: 6.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -396.049073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.049073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.631938 (E_RNA)
where:
Base-Base interactions energy: -263.193
where: short stacking energy: -127.834
Base-Backbone interact. energy: -0.319
local terms energy: -138.119287
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -35.060
flat angles C4'-P-C4' energy: -24.837
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -36.565
Dist. restrs. and SS energy: 5.583 (S_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: 328
Temperature: 1.300000
Total energy: -403.785934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.785934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.621122 (E_RNA)
where:
Base-Base interactions energy: -302.263
where: short stacking energy: -127.431
Base-Backbone interact. energy: 0.174
local terms energy: -108.532453
where:
bonds (distance) C4'-P energy: -17.845
bonds (distance) P-C4' energy: -31.934
flat angles C4'-P-C4' energy: -21.184
flat angles P-C4'-P energy: -8.226
tors. eta vs tors. theta energy: -29.344
Dist. restrs. and SS energy: 6.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -242.132201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.132201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.158301 (E_RNA)
where:
Base-Base interactions energy: -151.296
where: short stacking energy: -81.597
Base-Backbone interact. energy: -0.598
local terms energy: -96.264208
where:
bonds (distance) C4'-P energy: -22.651
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -24.694
flat angles P-C4'-P energy: -13.178
tors. eta vs tors. theta energy: -8.620
Dist. restrs. and SS energy: 6.026 (S_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: 329
Temperature: 0.900000
Total energy: -591.758904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.758904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.399649 (E_RNA)
where:
Base-Base interactions energy: -405.798
where: short stacking energy: -185.875
Base-Backbone interact. energy: -0.369
local terms energy: -191.232778
where:
bonds (distance) C4'-P energy: -37.390
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -35.358
flat angles P-C4'-P energy: -31.969
tors. eta vs tors. theta energy: -56.360
Dist. restrs. and SS energy: 5.641 (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: 7
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -574.118586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.118586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.523616 (E_RNA)
where:
Base-Base interactions energy: -394.443
where: short stacking energy: -171.729
Base-Backbone interact. energy: 0.355
local terms energy: -186.449138
where:
bonds (distance) C4'-P energy: -33.714
bonds (distance) P-C4' energy: -33.675
flat angles C4'-P-C4' energy: -37.915
flat angles P-C4'-P energy: -24.106
tors. eta vs tors. theta energy: -57.039
Dist. restrs. and SS energy: 5.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -565.875038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.875038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.660746 (E_RNA)
where:
Base-Base interactions energy: -384.535
where: short stacking energy: -173.782
Base-Backbone interact. energy: -0.643
local terms energy: -186.371339
where:
bonds (distance) C4'-P energy: -36.594
bonds (distance) P-C4' energy: -30.375
flat angles C4'-P-C4' energy: -37.541
flat angles P-C4'-P energy: -28.644
tors. eta vs tors. theta energy: -53.217
Dist. restrs. and SS energy: 4.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -523.396416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.396416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.787463 (E_RNA)
where:
Base-Base interactions energy: -361.332
where: short stacking energy: -155.526
Base-Backbone interact. energy: 0.385
local terms energy: -167.840852
where:
bonds (distance) C4'-P energy: -31.133
bonds (distance) P-C4' energy: -32.194
flat angles C4'-P-C4' energy: -35.968
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -48.159
Dist. restrs. and SS energy: 5.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -497.182146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.182146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.742686 (E_RNA)
where:
Base-Base interactions energy: -349.790
where: short stacking energy: -145.424
Base-Backbone interact. energy: -0.096
local terms energy: -153.857046
where:
bonds (distance) C4'-P energy: -33.859
bonds (distance) P-C4' energy: -22.052
flat angles C4'-P-C4' energy: -35.671
flat angles P-C4'-P energy: -18.981
tors. eta vs tors. theta energy: -43.295
Dist. restrs. and SS energy: 6.561 (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: 10
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -428.350107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.350107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.993765 (E_RNA)
where:
Base-Base interactions energy: -283.605
where: short stacking energy: -136.355
Base-Backbone interact. energy: -0.555
local terms energy: -150.833901
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -37.844
flat angles P-C4'-P energy: -16.191
tors. eta vs tors. theta energy: -36.765
Dist. restrs. and SS energy: 6.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -400.067496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.067496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.363788 (E_RNA)
where:
Base-Base interactions energy: -257.879
where: short stacking energy: -125.721
Base-Backbone interact. energy: -0.334
local terms energy: -149.538878
where:
bonds (distance) C4'-P energy: -29.141
bonds (distance) P-C4' energy: -21.899
flat angles C4'-P-C4' energy: -33.315
flat angles P-C4'-P energy: -27.703
tors. eta vs tors. theta energy: -37.480
Dist. restrs. and SS energy: 7.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -430.243223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.243223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.019435 (E_RNA)
where:
Base-Base interactions energy: -279.462
where: short stacking energy: -138.729
Base-Backbone interact. energy: -0.987
local terms energy: -156.570228
where:
bonds (distance) C4'-P energy: -30.659
bonds (distance) P-C4' energy: -23.487
flat angles C4'-P-C4' energy: -38.545
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -40.808
Dist. restrs. and SS energy: 6.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -371.170222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.170222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.381190 (E_RNA)
where:
Base-Base interactions energy: -247.310
where: short stacking energy: -103.485
Base-Backbone interact. energy: -0.919
local terms energy: -129.152799
where:
bonds (distance) C4'-P energy: -31.030
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -24.493
Dist. restrs. and SS energy: 6.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -204.339766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.339766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.396198 (E_RNA)
where:
Base-Base interactions energy: -107.265
where: short stacking energy: -55.205
Base-Backbone interact. energy: -1.244
local terms energy: -106.075982
where:
bonds (distance) C4'-P energy: -24.431
bonds (distance) P-C4' energy: -31.826
flat angles C4'-P-C4' energy: -27.199
flat angles P-C4'-P energy: -17.597
tors. eta vs tors. theta energy: -5.023
Dist. restrs. and SS energy: 10.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -605.756938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.756938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.649315 (E_RNA)
where:
Base-Base interactions energy: -412.941
where: short stacking energy: -184.969
Base-Backbone interact. energy: -0.638
local terms energy: -198.714891
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -39.718
flat angles C4'-P-C4' energy: -40.851
flat angles P-C4'-P energy: -29.898
tors. eta vs tors. theta energy: -57.971
Dist. restrs. and SS energy: 5.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -555.747607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.747607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.245632 (E_RNA)
where:
Base-Base interactions energy: -379.962
where: short stacking energy: -169.242
Base-Backbone interact. energy: -0.004
local terms energy: -183.280594
where:
bonds (distance) C4'-P energy: -32.619
bonds (distance) P-C4' energy: -39.615
flat angles C4'-P-C4' energy: -36.367
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -53.651
Dist. restrs. and SS energy: 7.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -561.603518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.603518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.047971 (E_RNA)
where:
Base-Base interactions energy: -387.029
where: short stacking energy: -175.799
Base-Backbone interact. energy: -0.015
local terms energy: -180.004079
where:
bonds (distance) C4'-P energy: -31.668
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -35.222
flat angles P-C4'-P energy: -29.214
tors. eta vs tors. theta energy: -57.069
Dist. restrs. and SS energy: 5.444 (S_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: 330
Temperature: 1.050000
Total energy: -537.763784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.763784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.970403 (E_RNA)
where:
Base-Base interactions energy: -364.085
where: short stacking energy: -168.102
Base-Backbone interact. energy: -0.146
local terms energy: -179.739569
where:
bonds (distance) C4'-P energy: -30.520
bonds (distance) P-C4' energy: -28.338
flat angles C4'-P-C4' energy: -38.055
flat angles P-C4'-P energy: -28.228
tors. eta vs tors. theta energy: -54.599
Dist. restrs. and SS energy: 6.207 (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: 10
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -455.999023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.999023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.178467 (E_RNA)
where:
Base-Base interactions energy: -317.508
where: short stacking energy: -145.999
Base-Backbone interact. energy: -0.395
local terms energy: -143.275565
where:
bonds (distance) C4'-P energy: -32.015
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -33.613
Dist. restrs. and SS energy: 5.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -470.297404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.297404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.860706 (E_RNA)
where:
Base-Base interactions energy: -320.790
where: short stacking energy: -140.340
Base-Backbone interact. energy: 0.221
local terms energy: -155.291706
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -27.442
tors. eta vs tors. theta energy: -43.652
Dist. restrs. and SS energy: 5.563 (S_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: 330
Temperature: 1.200000
Total energy: -407.004691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.004691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.713815 (E_RNA)
where:
Base-Base interactions energy: -263.760
where: short stacking energy: -112.168
Base-Backbone interact. energy: -0.132
local terms energy: -149.822080
where:
bonds (distance) C4'-P energy: -35.041
bonds (distance) P-C4' energy: -24.909
flat angles C4'-P-C4' energy: -32.071
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -32.770
Dist. restrs. and SS energy: 6.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -447.634211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.634211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.403503 (E_RNA)
where:
Base-Base interactions energy: -295.581
where: short stacking energy: -128.515
Base-Backbone interact. energy: -0.432
local terms energy: -157.390648
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -31.665
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -43.740
Dist. restrs. and SS energy: 5.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -346.623003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.623003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.196050 (E_RNA)
where:
Base-Base interactions energy: -225.739
where: short stacking energy: -101.942
Base-Backbone interact. energy: -0.150
local terms energy: -127.307415
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -28.535
flat angles C4'-P-C4' energy: -31.926
flat angles P-C4'-P energy: -22.587
tors. eta vs tors. theta energy: -23.543
Dist. restrs. and SS energy: 6.573 (S_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: 330
Temperature: 1.350000
Total energy: -249.235887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.235887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.631097 (E_RNA)
where:
Base-Base interactions energy: -148.711
where: short stacking energy: -76.258
Base-Backbone interact. energy: 1.320
local terms energy: -112.239984
where:
bonds (distance) C4'-P energy: -25.439
bonds (distance) P-C4' energy: -33.708
flat angles C4'-P-C4' energy: -27.194
flat angles P-C4'-P energy: -18.019
tors. eta vs tors. theta energy: -7.879
Dist. restrs. and SS energy: 10.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -590.040457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.040457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.313740 (E_RNA)
where:
Base-Base interactions energy: -402.567
where: short stacking energy: -183.135
Base-Backbone interact. energy: -0.216
local terms energy: -192.795943
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -38.727
flat angles C4'-P-C4' energy: -41.361
flat angles P-C4'-P energy: -26.689
tors. eta vs tors. theta energy: -57.944
Dist. restrs. and SS energy: 5.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -571.636092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.636092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.548463 (E_RNA)
where:
Base-Base interactions energy: -390.483
where: short stacking energy: -168.797
Base-Backbone interact. energy: 2.430
local terms energy: -190.434849
where:
bonds (distance) C4'-P energy: -31.914
bonds (distance) P-C4' energy: -39.554
flat angles C4'-P-C4' energy: -36.101
flat angles P-C4'-P energy: -27.169
tors. eta vs tors. theta energy: -55.697
Dist. restrs. and SS energy: 5.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -555.512754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.512754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.411428 (E_RNA)
where:
Base-Base interactions energy: -373.566
where: short stacking energy: -172.682
Base-Backbone interact. energy: -0.002
local terms energy: -187.844052
where:
bonds (distance) C4'-P energy: -30.228
bonds (distance) P-C4' energy: -34.937
flat angles C4'-P-C4' energy: -40.548
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -58.965
Dist. restrs. and SS energy: 5.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -536.726967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.726967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.841696 (E_RNA)
where:
Base-Base interactions energy: -374.457
where: short stacking energy: -162.568
Base-Backbone interact. energy: 1.089
local terms energy: -168.710339
where:
bonds (distance) C4'-P energy: -28.464
bonds (distance) P-C4' energy: -35.276
flat angles C4'-P-C4' energy: -34.032
flat angles P-C4'-P energy: -21.001
tors. eta vs tors. theta energy: -49.937
Dist. restrs. and SS energy: 5.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -440.427460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.427460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.412229 (E_RNA)
where:
Base-Base interactions energy: -298.797
where: short stacking energy: -112.361
Base-Backbone interact. energy: 0.657
local terms energy: -148.272050
where:
bonds (distance) C4'-P energy: -34.176
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -31.319
Dist. restrs. and SS energy: 5.985 (S_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: 331
Temperature: 1.150000
Total energy: -462.075957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.075957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.203051 (E_RNA)
where:
Base-Base interactions energy: -313.926
where: short stacking energy: -135.007
Base-Backbone interact. energy: -0.107
local terms energy: -154.170296
where:
bonds (distance) C4'-P energy: -21.313
bonds (distance) P-C4' energy: -34.971
flat angles C4'-P-C4' energy: -38.853
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: -40.559
Dist. restrs. and SS energy: 6.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -405.026417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.026417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.938529 (E_RNA)
where:
Base-Base interactions energy: -277.204
where: short stacking energy: -108.154
Base-Backbone interact. energy: -0.700
local terms energy: -132.034583
where:
bonds (distance) C4'-P energy: -26.038
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -24.316
flat angles P-C4'-P energy: -16.753
tors. eta vs tors. theta energy: -35.188
Dist. restrs. and SS energy: 4.912 (S_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: 331
Temperature: 1.250000
Total energy: -419.418862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.418862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.231071 (E_RNA)
where:
Base-Base interactions energy: -278.921
where: short stacking energy: -129.909
Base-Backbone interact. energy: -0.661
local terms energy: -146.649065
where:
bonds (distance) C4'-P energy: -29.085
bonds (distance) P-C4' energy: -34.851
flat angles C4'-P-C4' energy: -25.622
flat angles P-C4'-P energy: -21.598
tors. eta vs tors. theta energy: -35.494
Dist. restrs. and SS energy: 6.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -367.511876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.511876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.653713 (E_RNA)
where:
Base-Base interactions energy: -226.276
where: short stacking energy: -112.996
Base-Backbone interact. energy: 0.413
local terms energy: -150.790741
where:
bonds (distance) C4'-P energy: -32.119
bonds (distance) P-C4' energy: -32.567
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -21.897
tors. eta vs tors. theta energy: -32.473
Dist. restrs. and SS energy: 9.142 (S_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: 331
Temperature: 1.350000
Total energy: -237.045496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.045496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.360109 (E_RNA)
where:
Base-Base interactions energy: -153.060
where: short stacking energy: -73.582
Base-Backbone interact. energy: 1.162
local terms energy: -95.779163
where:
bonds (distance) C4'-P energy: -18.129
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -10.505
tors. eta vs tors. theta energy: -9.557
Dist. restrs. and SS energy: 10.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -585.092985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.092985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.429617 (E_RNA)
where:
Base-Base interactions energy: -404.870
where: short stacking energy: -166.080
Base-Backbone interact. energy: -0.804
local terms energy: -185.447501
where:
bonds (distance) C4'-P energy: -32.072
bonds (distance) P-C4' energy: -33.525
flat angles C4'-P-C4' energy: -38.845
flat angles P-C4'-P energy: -27.744
tors. eta vs tors. theta energy: -53.261
Dist. restrs. and SS energy: 5.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -570.889592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.889592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.696429 (E_RNA)
where:
Base-Base interactions energy: -393.268
where: short stacking energy: -168.072
Base-Backbone interact. energy: -0.626
local terms energy: -183.802517
where:
bonds (distance) C4'-P energy: -34.326
bonds (distance) P-C4' energy: -28.184
flat angles C4'-P-C4' energy: -35.595
flat angles P-C4'-P energy: -29.543
tors. eta vs tors. theta energy: -56.153
Dist. restrs. and SS energy: 6.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -553.875240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.875240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.983016 (E_RNA)
where:
Base-Base interactions energy: -384.563
where: short stacking energy: -173.735
Base-Backbone interact. energy: 0.671
local terms energy: -176.091341
where:
bonds (distance) C4'-P energy: -33.509
bonds (distance) P-C4' energy: -34.323
flat angles C4'-P-C4' energy: -33.502
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -54.159
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -526.063148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.063148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.080925 (E_RNA)
where:
Base-Base interactions energy: -364.855
where: short stacking energy: -147.304
Base-Backbone interact. energy: -0.272
local terms energy: -165.954164
where:
bonds (distance) C4'-P energy: -31.560
bonds (distance) P-C4' energy: -32.248
flat angles C4'-P-C4' energy: -27.814
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -53.152
Dist. restrs. and SS energy: 5.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -493.884873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.884873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.578980 (E_RNA)
where:
Base-Base interactions energy: -342.792
where: short stacking energy: -153.897
Base-Backbone interact. energy: 0.168
local terms energy: -156.954776
where:
bonds (distance) C4'-P energy: -34.333
bonds (distance) P-C4' energy: -28.392
flat angles C4'-P-C4' energy: -30.206
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -43.432
Dist. restrs. and SS energy: 5.694 (S_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: 332
Temperature: 1.150000
Total energy: -419.742089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.742089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.804574 (E_RNA)
where:
Base-Base interactions energy: -272.884
where: short stacking energy: -120.220
Base-Backbone interact. energy: 0.083
local terms energy: -153.003256
where:
bonds (distance) C4'-P energy: -21.142
bonds (distance) P-C4' energy: -35.134
flat angles C4'-P-C4' energy: -39.143
flat angles P-C4'-P energy: -23.861
tors. eta vs tors. theta energy: -33.723
Dist. restrs. and SS energy: 6.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -417.408959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.408959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.807975 (E_RNA)
where:
Base-Base interactions energy: -257.875
where: short stacking energy: -127.447
Base-Backbone interact. energy: -0.225
local terms energy: -165.223266
where:
bonds (distance) C4'-P energy: -23.375
bonds (distance) P-C4' energy: -40.334
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -29.207
tors. eta vs tors. theta energy: -37.534
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -379.523916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.523916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.319270 (E_RNA)
where:
Base-Base interactions energy: -249.736
where: short stacking energy: -104.687
Base-Backbone interact. energy: -0.451
local terms energy: -138.132275
where:
bonds (distance) C4'-P energy: -32.685
bonds (distance) P-C4' energy: -32.097
flat angles C4'-P-C4' energy: -34.310
flat angles P-C4'-P energy: -10.488
tors. eta vs tors. theta energy: -28.552
Dist. restrs. and SS energy: 8.795 (S_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: 332
Temperature: 1.300000
Total energy: -338.299557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.299557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.424357 (E_RNA)
where:
Base-Base interactions energy: -217.043
where: short stacking energy: -103.635
Base-Backbone interact. energy: -0.121
local terms energy: -127.260176
where:
bonds (distance) C4'-P energy: -26.299
bonds (distance) P-C4' energy: -23.607
flat angles C4'-P-C4' energy: -31.890
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -32.535
Dist. restrs. and SS energy: 6.125 (S_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: 332
Temperature: 1.350000
Total energy: -234.160391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.160391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.474770 (E_RNA)
where:
Base-Base interactions energy: -151.993
where: short stacking energy: -59.340
Base-Backbone interact. energy: 0.325
local terms energy: -97.807088
where:
bonds (distance) C4'-P energy: -26.874
bonds (distance) P-C4' energy: -18.757
flat angles C4'-P-C4' energy: -28.451
flat angles P-C4'-P energy: -15.431
tors. eta vs tors. theta energy: -8.294
Dist. restrs. and SS energy: 15.314 (S_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: 333
Temperature: 0.900000
Total energy: -580.964378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.964378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.800931 (E_RNA)
where:
Base-Base interactions energy: -401.290
where: short stacking energy: -165.916
Base-Backbone interact. energy: -0.916
local terms energy: -185.265167
where:
bonds (distance) C4'-P energy: -33.965
bonds (distance) P-C4' energy: -33.185
flat angles C4'-P-C4' energy: -34.420
flat angles P-C4'-P energy: -27.095
tors. eta vs tors. theta energy: -56.601
Dist. restrs. and SS energy: 4.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -562.361319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.361319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.561262 (E_RNA)
where:
Base-Base interactions energy: -377.570
where: short stacking energy: -175.284
Base-Backbone interact. energy: -0.160
local terms energy: -190.691748
where:
bonds (distance) C4'-P energy: -39.110
bonds (distance) P-C4' energy: -38.564
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -27.022
tors. eta vs tors. theta energy: -56.334
Dist. restrs. and SS energy: 5.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -561.780255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.780255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.823089 (E_RNA)
where:
Base-Base interactions energy: -383.636
where: short stacking energy: -165.651
Base-Backbone interact. energy: -0.666
local terms energy: -183.520782
where:
bonds (distance) C4'-P energy: -29.667
bonds (distance) P-C4' energy: -40.749
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -53.194
Dist. restrs. and SS energy: 6.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -495.830488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.830488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.985304 (E_RNA)
where:
Base-Base interactions energy: -338.937
where: short stacking energy: -138.214
Base-Backbone interact. energy: 0.419
local terms energy: -163.466963
where:
bonds (distance) C4'-P energy: -31.888
bonds (distance) P-C4' energy: -34.231
flat angles C4'-P-C4' energy: -32.455
flat angles P-C4'-P energy: -22.206
tors. eta vs tors. theta energy: -42.687
Dist. restrs. and SS energy: 6.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -510.680266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.680266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.615880 (E_RNA)
where:
Base-Base interactions energy: -357.104
where: short stacking energy: -150.788
Base-Backbone interact. energy: 0.130
local terms energy: -161.355811
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -32.336
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -49.003
Dist. restrs. and SS energy: 4.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.714 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -443.839754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.839754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.915921 (E_RNA)
where:
Base-Base interactions energy: -296.672
where: short stacking energy: -138.656
Base-Backbone interact. energy: -0.348
local terms energy: -152.895965
where:
bonds (distance) C4'-P energy: -27.673
bonds (distance) P-C4' energy: -25.650
flat angles C4'-P-C4' energy: -35.674
flat angles P-C4'-P energy: -25.643
tors. eta vs tors. theta energy: -38.256
Dist. restrs. and SS energy: 6.076 (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: 10
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -428.477835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.477835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.678852 (E_RNA)
where:
Base-Base interactions energy: -276.913
where: short stacking energy: -127.669
Base-Backbone interact. energy: -0.526
local terms energy: -158.239316
where:
bonds (distance) C4'-P energy: -36.478
bonds (distance) P-C4' energy: -34.286
flat angles C4'-P-C4' energy: -28.586
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -37.431
Dist. restrs. and SS energy: 7.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -371.381820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.381820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.235923 (E_RNA)
where:
Base-Base interactions energy: -245.030
where: short stacking energy: -101.035
Base-Backbone interact. energy: 4.052
local terms energy: -136.257559
where:
bonds (distance) C4'-P energy: -28.001
bonds (distance) P-C4' energy: -31.351
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -16.252
tors. eta vs tors. theta energy: -27.183
Dist. restrs. and SS energy: 5.854 (S_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: 333
Temperature: 1.300000
Total energy: -337.042422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.042422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.618394 (E_RNA)
where:
Base-Base interactions energy: -215.395
where: short stacking energy: -101.410
Base-Backbone interact. energy: -1.117
local terms energy: -126.105835
where:
bonds (distance) C4'-P energy: -30.256
bonds (distance) P-C4' energy: -29.200
flat angles C4'-P-C4' energy: -24.970
flat angles P-C4'-P energy: -15.643
tors. eta vs tors. theta energy: -26.037
Dist. restrs. and SS energy: 5.576 (S_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: 333
Temperature: 1.350000
Total energy: -202.669499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.669499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.632038 (E_RNA)
where:
Base-Base interactions energy: -109.115
where: short stacking energy: -53.511
Base-Backbone interact. energy: 1.091
local terms energy: -108.608181
where:
bonds (distance) C4'-P energy: -31.983
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -24.740
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -7.153
Dist. restrs. and SS energy: 13.963 (S_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: 334
Temperature: 0.900000
Total energy: -565.803763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.803763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.953465 (E_RNA)
where:
Base-Base interactions energy: -393.634
where: short stacking energy: -173.129
Base-Backbone interact. energy: -0.104
local terms energy: -179.122641
where:
bonds (distance) C4'-P energy: -34.176
bonds (distance) P-C4' energy: -30.323
flat angles C4'-P-C4' energy: -39.727
flat angles P-C4'-P energy: -21.165
tors. eta vs tors. theta energy: -53.731
Dist. restrs. and SS energy: 6.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -565.839625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.839625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.926595 (E_RNA)
where:
Base-Base interactions energy: -390.246
where: short stacking energy: -171.410
Base-Backbone interact. energy: -0.670
local terms energy: -182.068620
where:
bonds (distance) C4'-P energy: -35.171
bonds (distance) P-C4' energy: -34.246
flat angles C4'-P-C4' energy: -37.836
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -51.357
Dist. restrs. and SS energy: 6.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -565.190702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.190702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.210340 (E_RNA)
where:
Base-Base interactions energy: -394.890
where: short stacking energy: -174.499
Base-Backbone interact. energy: -0.154
local terms energy: -176.166115
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -41.728
flat angles C4'-P-C4' energy: -34.783
flat angles P-C4'-P energy: -18.375
tors. eta vs tors. theta energy: -54.912
Dist. restrs. and SS energy: 6.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -513.429408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.429408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.285205 (E_RNA)
where:
Base-Base interactions energy: -354.133
where: short stacking energy: -154.345
Base-Backbone interact. energy: -1.097
local terms energy: -164.901593
where:
bonds (distance) C4'-P energy: -23.636
bonds (distance) P-C4' energy: -29.758
flat angles C4'-P-C4' energy: -38.026
flat angles P-C4'-P energy: -28.216
tors. eta vs tors. theta energy: -45.267
Dist. restrs. and SS energy: 4.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -497.491995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.491995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.733420 (E_RNA)
where:
Base-Base interactions energy: -341.032
where: short stacking energy: -138.161
Base-Backbone interact. energy: -0.409
local terms energy: -161.291987
where:
bonds (distance) C4'-P energy: -29.226
bonds (distance) P-C4' energy: -35.057
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -43.633
Dist. restrs. and SS energy: 5.241 (S_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: 334
Temperature: 1.150000
Total energy: -439.545953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.545953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.652932 (E_RNA)
where:
Base-Base interactions energy: -287.699
where: short stacking energy: -124.513
Base-Backbone interact. energy: -0.512
local terms energy: -157.441175
where:
bonds (distance) C4'-P energy: -31.870
bonds (distance) P-C4' energy: -38.257
flat angles C4'-P-C4' energy: -35.638
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -32.798
Dist. restrs. and SS energy: 6.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -418.715206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.715206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.743183 (E_RNA)
where:
Base-Base interactions energy: -274.822
where: short stacking energy: -128.341
Base-Backbone interact. energy: -0.274
local terms energy: -149.647155
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -31.024
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -24.658
tors. eta vs tors. theta energy: -37.311
Dist. restrs. and SS energy: 6.028 (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: 5
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -399.312179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.312179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.520601 (E_RNA)
where:
Base-Base interactions energy: -261.505
where: short stacking energy: -115.260
Base-Backbone interact. energy: -0.569
local terms energy: -143.446887
where:
bonds (distance) C4'-P energy: -27.379
bonds (distance) P-C4' energy: -25.697
flat angles C4'-P-C4' energy: -36.505
flat angles P-C4'-P energy: -18.118
tors. eta vs tors. theta energy: -35.747
Dist. restrs. and SS energy: 6.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -394.374128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.374128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.206058 (E_RNA)
where:
Base-Base interactions energy: -267.631
where: short stacking energy: -117.376
Base-Backbone interact. energy: 0.994
local terms energy: -134.568470
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -36.247
flat angles C4'-P-C4' energy: -24.019
flat angles P-C4'-P energy: -18.083
tors. eta vs tors. theta energy: -31.777
Dist. restrs. and SS energy: 6.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -199.142698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.142698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.933135 (E_RNA)
where:
Base-Base interactions energy: -89.658
where: short stacking energy: -48.545
Base-Backbone interact. energy: 3.042
local terms energy: -117.317378
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -35.418
flat angles C4'-P-C4' energy: -25.079
flat angles P-C4'-P energy: -21.586
tors. eta vs tors. theta energy: -9.968
Dist. restrs. and SS energy: 4.790 (S_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: 335
Temperature: 0.900000
Total energy: -574.140592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.140592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.916134 (E_RNA)
where:
Base-Base interactions energy: -389.604
where: short stacking energy: -169.261
Base-Backbone interact. energy: 0.300
local terms energy: -190.612450
where:
bonds (distance) C4'-P energy: -34.106
bonds (distance) P-C4' energy: -40.297
flat angles C4'-P-C4' energy: -36.498
flat angles P-C4'-P energy: -24.076
tors. eta vs tors. theta energy: -55.635
Dist. restrs. and SS energy: 5.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -570.383602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.383602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.007391 (E_RNA)
where:
Base-Base interactions energy: -391.250
where: short stacking energy: -173.068
Base-Backbone interact. energy: -0.146
local terms energy: -184.611389
where:
bonds (distance) C4'-P energy: -37.271
bonds (distance) P-C4' energy: -34.162
flat angles C4'-P-C4' energy: -33.754
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -54.440
Dist. restrs. and SS energy: 5.624 (S_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: 335
Temperature: 1.000000
Total energy: -565.518171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.518171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.696973 (E_RNA)
where:
Base-Base interactions energy: -387.881
where: short stacking energy: -170.457
Base-Backbone interact. energy: -0.602
local terms energy: -183.793600
where:
bonds (distance) C4'-P energy: -35.509
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -37.544
flat angles P-C4'-P energy: -22.577
tors. eta vs tors. theta energy: -57.723
Dist. restrs. and SS energy: 5.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -522.580394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.580394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.431032 (E_RNA)
where:
Base-Base interactions energy: -369.518
where: short stacking energy: -157.327
Base-Backbone interact. energy: -0.841
local terms energy: -159.084259
where:
bonds (distance) C4'-P energy: -31.182
bonds (distance) P-C4' energy: -28.674
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -18.475
tors. eta vs tors. theta energy: -49.423
Dist. restrs. and SS energy: 5.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -539.813156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.813156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.224229 (E_RNA)
where:
Base-Base interactions energy: -365.176
where: short stacking energy: -165.067
Base-Backbone interact. energy: -0.147
local terms energy: -179.901536
where:
bonds (distance) C4'-P energy: -27.918
bonds (distance) P-C4' energy: -33.962
flat angles C4'-P-C4' energy: -33.971
flat angles P-C4'-P energy: -28.576
tors. eta vs tors. theta energy: -55.474
Dist. restrs. and SS energy: 5.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -458.634677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.634677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.804543 (E_RNA)
where:
Base-Base interactions energy: -315.922
where: short stacking energy: -130.700
Base-Backbone interact. energy: -1.064
local terms energy: -147.818695
where:
bonds (distance) C4'-P energy: -25.951
bonds (distance) P-C4' energy: -32.138
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -36.505
Dist. restrs. and SS energy: 6.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -443.420250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.420250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.723282 (E_RNA)
where:
Base-Base interactions energy: -288.752
where: short stacking energy: -119.934
Base-Backbone interact. energy: -0.261
local terms energy: -161.941074
where:
bonds (distance) C4'-P energy: -32.583
bonds (distance) P-C4' energy: -36.584
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -41.679
Dist. restrs. and SS energy: 7.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -366.142676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.142676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.361285 (E_RNA)
where:
Base-Base interactions energy: -236.831
where: short stacking energy: -100.001
Base-Backbone interact. energy: 1.220
local terms energy: -134.749869
where:
bonds (distance) C4'-P energy: -37.412
bonds (distance) P-C4' energy: -24.597
flat angles C4'-P-C4' energy: -26.507
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -26.226
Dist. restrs. and SS energy: 4.219 (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: 8
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -387.087480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.087480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.368551 (E_RNA)
where:
Base-Base interactions energy: -260.568
where: short stacking energy: -131.139
Base-Backbone interact. energy: -0.256
local terms energy: -133.543914
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -31.332
flat angles C4'-P-C4' energy: -29.027
flat angles P-C4'-P energy: -15.578
tors. eta vs tors. theta energy: -42.061
Dist. restrs. and SS energy: 7.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -224.230642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.230642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.501257 (E_RNA)
where:
Base-Base interactions energy: -112.987
where: short stacking energy: -53.151
Base-Backbone interact. energy: -0.310
local terms energy: -121.204494
where:
bonds (distance) C4'-P energy: -34.226
bonds (distance) P-C4' energy: -32.037
flat angles C4'-P-C4' energy: -23.184
flat angles P-C4'-P energy: -15.073
tors. eta vs tors. theta energy: -16.686
Dist. restrs. and SS energy: 10.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -602.039949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.039949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.668166 (E_RNA)
where:
Base-Base interactions energy: -414.549
where: short stacking energy: -187.498
Base-Backbone interact. energy: -0.168
local terms energy: -194.234247
where:
bonds (distance) C4'-P energy: -36.532
bonds (distance) P-C4' energy: -35.828
flat angles C4'-P-C4' energy: -37.392
flat angles P-C4'-P energy: -24.914
tors. eta vs tors. theta energy: -59.569
Dist. restrs. and SS energy: 5.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -565.654237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.654237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.341330 (E_RNA)
where:
Base-Base interactions energy: -387.761
where: short stacking energy: -193.450
Base-Backbone interact. energy: -0.124
local terms energy: -184.500814
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -35.398
flat angles C4'-P-C4' energy: -40.483
flat angles P-C4'-P energy: -25.878
tors. eta vs tors. theta energy: -59.317
Dist. restrs. and SS energy: 6.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -535.136851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.136851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.939117 (E_RNA)
where:
Base-Base interactions energy: -364.413
where: short stacking energy: -165.986
Base-Backbone interact. energy: -0.295
local terms energy: -176.230993
where:
bonds (distance) C4'-P energy: -32.190
bonds (distance) P-C4' energy: -37.841
flat angles C4'-P-C4' energy: -31.961
flat angles P-C4'-P energy: -24.490
tors. eta vs tors. theta energy: -49.750
Dist. restrs. and SS energy: 5.802 (S_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: 336
Temperature: 1.050000
Total energy: -545.029177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.029177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.433527 (E_RNA)
where:
Base-Base interactions energy: -366.673
where: short stacking energy: -161.521
Base-Backbone interact. energy: 0.113
local terms energy: -182.940326
where:
bonds (distance) C4'-P energy: -35.115
bonds (distance) P-C4' energy: -36.719
flat angles C4'-P-C4' energy: -34.823
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -54.021
Dist. restrs. and SS energy: 4.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -522.347930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.347930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.412516 (E_RNA)
where:
Base-Base interactions energy: -357.952
where: short stacking energy: -145.010
Base-Backbone interact. energy: -0.321
local terms energy: -169.139556
where:
bonds (distance) C4'-P energy: -35.147
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -28.367
tors. eta vs tors. theta energy: -43.057
Dist. restrs. and SS energy: 5.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -445.267452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.267452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.199101 (E_RNA)
where:
Base-Base interactions energy: -297.557
where: short stacking energy: -133.159
Base-Backbone interact. energy: -0.451
local terms energy: -155.331508
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -37.409
flat angles C4'-P-C4' energy: -34.254
flat angles P-C4'-P energy: -24.323
tors. eta vs tors. theta energy: -34.354
Dist. restrs. and SS energy: 6.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -480.931477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.931477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.924765 (E_RNA)
where:
Base-Base interactions energy: -319.271
where: short stacking energy: -142.761
Base-Backbone interact. energy: -0.392
local terms energy: -167.261597
where:
bonds (distance) C4'-P energy: -20.659
bonds (distance) P-C4' energy: -32.402
flat angles C4'-P-C4' energy: -37.595
flat angles P-C4'-P energy: -24.921
tors. eta vs tors. theta energy: -51.686
Dist. restrs. and SS energy: 5.993 (S_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: 336
Temperature: 1.250000
Total energy: -338.576814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.576814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.274953 (E_RNA)
where:
Base-Base interactions energy: -212.328
where: short stacking energy: -89.979
Base-Backbone interact. energy: -1.064
local terms energy: -131.882275
where:
bonds (distance) C4'-P energy: -33.468
bonds (distance) P-C4' energy: -33.055
flat angles C4'-P-C4' energy: -29.325
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -13.376
Dist. restrs. and SS energy: 6.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -361.004748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.004748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.345625 (E_RNA)
where:
Base-Base interactions energy: -238.668
where: short stacking energy: -93.690
Base-Backbone interact. energy: -0.450
local terms energy: -128.227041
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -35.393
flat angles C4'-P-C4' energy: -21.816
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -31.490
Dist. restrs. and SS energy: 6.341 (S_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: 336
Temperature: 1.350000
Total energy: -242.000612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.000612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.189141 (E_RNA)
where:
Base-Base interactions energy: -144.446
where: short stacking energy: -71.920
Base-Backbone interact. energy: 1.175
local terms energy: -106.917901
where:
bonds (distance) C4'-P energy: -29.970
bonds (distance) P-C4' energy: -32.026
flat angles C4'-P-C4' energy: -32.934
flat angles P-C4'-P energy: -7.244
tors. eta vs tors. theta energy: -4.744
Dist. restrs. and SS energy: 8.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -579.074220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.074220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.969734 (E_RNA)
where:
Base-Base interactions energy: -394.604
where: short stacking energy: -172.600
Base-Backbone interact. energy: -0.335
local terms energy: -192.501702
where:
bonds (distance) C4'-P energy: -30.029
bonds (distance) P-C4' energy: -38.471
flat angles C4'-P-C4' energy: -37.829
flat angles P-C4'-P energy: -28.267
tors. eta vs tors. theta energy: -57.907
Dist. restrs. and SS energy: 6.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -561.998998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.998998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.903192 (E_RNA)
where:
Base-Base interactions energy: -382.640
where: short stacking energy: -166.921
Base-Backbone interact. energy: -0.025
local terms energy: -184.960299
where:
bonds (distance) C4'-P energy: -32.192
bonds (distance) P-C4' energy: -36.912
flat angles C4'-P-C4' energy: -36.452
flat angles P-C4'-P energy: -28.600
tors. eta vs tors. theta energy: -50.804
Dist. restrs. and SS energy: 4.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -520.577898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.577898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.109266 (E_RNA)
where:
Base-Base interactions energy: -367.950
where: short stacking energy: -152.820
Base-Backbone interact. energy: -0.230
local terms energy: -156.928951
where:
bonds (distance) C4'-P energy: -31.660
bonds (distance) P-C4' energy: -28.199
flat angles C4'-P-C4' energy: -33.989
flat angles P-C4'-P energy: -20.743
tors. eta vs tors. theta energy: -42.337
Dist. restrs. and SS energy: 4.531 (S_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: 337
Temperature: 1.050000
Total energy: -517.719465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.719465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.655457 (E_RNA)
where:
Base-Base interactions energy: -349.378
where: short stacking energy: -166.938
Base-Backbone interact. energy: -0.066
local terms energy: -174.320736
where:
bonds (distance) C4'-P energy: -27.569
bonds (distance) P-C4' energy: -30.550
flat angles C4'-P-C4' energy: -40.098
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -52.175
Dist. restrs. and SS energy: 5.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -526.045612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.045612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.077300 (E_RNA)
where:
Base-Base interactions energy: -357.702
where: short stacking energy: -172.063
Base-Backbone interact. energy: 0.155
local terms energy: -173.530051
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -35.356
flat angles C4'-P-C4' energy: -34.604
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -55.461
Dist. restrs. and SS energy: 5.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -469.061890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.061890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.353153 (E_RNA)
where:
Base-Base interactions energy: -316.396
where: short stacking energy: -135.753
Base-Backbone interact. energy: -0.318
local terms energy: -157.639265
where:
bonds (distance) C4'-P energy: -25.027
bonds (distance) P-C4' energy: -30.974
flat angles C4'-P-C4' energy: -33.315
flat angles P-C4'-P energy: -25.714
tors. eta vs tors. theta energy: -42.609
Dist. restrs. and SS energy: 5.291 (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: 9
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -455.514983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.514983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.793255 (E_RNA)
where:
Base-Base interactions energy: -299.333
where: short stacking energy: -123.562
Base-Backbone interact. energy: -0.922
local terms energy: -162.567867
where:
bonds (distance) C4'-P energy: -36.162
bonds (distance) P-C4' energy: -31.997
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -40.407
Dist. restrs. and SS energy: 7.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -419.237700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.237700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.541522 (E_RNA)
where:
Base-Base interactions energy: -262.868
where: short stacking energy: -120.372
Base-Backbone interact. energy: -0.279
local terms energy: -161.394944
where:
bonds (distance) C4'-P energy: -32.284
bonds (distance) P-C4' energy: -40.502
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -29.085
tors. eta vs tors. theta energy: -27.310
Dist. restrs. and SS energy: 5.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -253.787816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.787816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.516341 (E_RNA)
where:
Base-Base interactions energy: -165.612
where: short stacking energy: -73.622
Base-Backbone interact. energy: 0.871
local terms energy: -100.775512
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -26.014
flat angles C4'-P-C4' energy: -25.663
flat angles P-C4'-P energy: -15.636
tors. eta vs tors. theta energy: -6.112
Dist. restrs. and SS energy: 11.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -239.137603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.137603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.217209 (E_RNA)
where:
Base-Base interactions energy: -160.250
where: short stacking energy: -77.019
Base-Backbone interact. energy: 3.373
local terms energy: -92.628476
where:
bonds (distance) C4'-P energy: -4.254
bonds (distance) P-C4' energy: -28.928
flat angles C4'-P-C4' energy: -20.564
flat angles P-C4'-P energy: -23.270
tors. eta vs tors. theta energy: -15.612
Dist. restrs. and SS energy: 10.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -593.250381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.250381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.828052 (E_RNA)
where:
Base-Base interactions energy: -400.004
where: short stacking energy: -176.397
Base-Backbone interact. energy: -1.289
local terms energy: -199.490598
where:
bonds (distance) C4'-P energy: -35.989
bonds (distance) P-C4' energy: -38.183
flat angles C4'-P-C4' energy: -36.253
flat angles P-C4'-P energy: -31.499
tors. eta vs tors. theta energy: -57.566
Dist. restrs. and SS energy: 6.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -568.129635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.129635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.249332 (E_RNA)
where:
Base-Base interactions energy: -390.955
where: short stacking energy: -171.011
Base-Backbone interact. energy: -0.116
local terms energy: -183.177908
where:
bonds (distance) C4'-P energy: -26.112
bonds (distance) P-C4' energy: -33.451
flat angles C4'-P-C4' energy: -42.800
flat angles P-C4'-P energy: -25.585
tors. eta vs tors. theta energy: -55.230
Dist. restrs. and SS energy: 6.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -533.989265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.989265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.195229 (E_RNA)
where:
Base-Base interactions energy: -357.589
where: short stacking energy: -152.809
Base-Backbone interact. energy: -0.034
local terms energy: -181.572479
where:
bonds (distance) C4'-P energy: -29.980
bonds (distance) P-C4' energy: -38.107
flat angles C4'-P-C4' energy: -38.145
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -53.044
Dist. restrs. and SS energy: 5.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -522.788773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.788773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.572329 (E_RNA)
where:
Base-Base interactions energy: -359.278
where: short stacking energy: -151.307
Base-Backbone interact. energy: -0.146
local terms energy: -170.340885
where:
bonds (distance) C4'-P energy: -30.072
bonds (distance) P-C4' energy: -35.001
flat angles C4'-P-C4' energy: -26.022
flat angles P-C4'-P energy: -29.675
tors. eta vs tors. theta energy: -49.571
Dist. restrs. and SS energy: 6.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -535.004644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.004644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.879514 (E_RNA)
where:
Base-Base interactions energy: -372.822
where: short stacking energy: -164.022
Base-Backbone interact. energy: -0.248
local terms energy: -168.544571
where:
bonds (distance) C4'-P energy: -27.038
bonds (distance) P-C4' energy: -30.274
flat angles C4'-P-C4' energy: -36.165
flat angles P-C4'-P energy: -21.166
tors. eta vs tors. theta energy: -53.902
Dist. restrs. and SS energy: 5.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -465.288366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.288366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.814478 (E_RNA)
where:
Base-Base interactions energy: -321.875
where: short stacking energy: -140.306
Base-Backbone interact. energy: -0.452
local terms energy: -147.487213
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -28.996
flat angles C4'-P-C4' energy: -35.441
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -38.825
Dist. restrs. and SS energy: 4.526 (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: 9
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -439.771180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.771180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.634645 (E_RNA)
where:
Base-Base interactions energy: -298.555
where: short stacking energy: -128.500
Base-Backbone interact. energy: -0.132
local terms energy: -146.995572
where:
bonds (distance) C4'-P energy: -31.843
bonds (distance) P-C4' energy: -33.540
flat angles C4'-P-C4' energy: -20.667
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -40.046
Dist. restrs. and SS energy: 5.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -417.512023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.512023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.776129 (E_RNA)
where:
Base-Base interactions energy: -290.386
where: short stacking energy: -123.764
Base-Backbone interact. energy: -1.000
local terms energy: -133.389938
where:
bonds (distance) C4'-P energy: -31.680
bonds (distance) P-C4' energy: -22.389
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -16.608
tors. eta vs tors. theta energy: -31.606
Dist. restrs. and SS energy: 7.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -327.440982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.440982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.051680 (E_RNA)
where:
Base-Base interactions energy: -224.076
where: short stacking energy: -103.566
Base-Backbone interact. energy: -0.256
local terms energy: -108.719101
where:
bonds (distance) C4'-P energy: -22.002
bonds (distance) P-C4' energy: -25.094
flat angles C4'-P-C4' energy: -23.006
flat angles P-C4'-P energy: -18.173
tors. eta vs tors. theta energy: -20.445
Dist. restrs. and SS energy: 5.611 (S_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: 338
Temperature: 1.350000
Total energy: -240.614952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.614952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.793208 (E_RNA)
where:
Base-Base interactions energy: -166.548
where: short stacking energy: -68.700
Base-Backbone interact. energy: -0.174
local terms energy: -90.070976
where:
bonds (distance) C4'-P energy: -24.496
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -25.848
flat angles P-C4'-P energy: -9.018
tors. eta vs tors. theta energy: -11.084
Dist. restrs. and SS energy: 16.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -578.654779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.654779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.602381 (E_RNA)
where:
Base-Base interactions energy: -398.862
where: short stacking energy: -172.764
Base-Backbone interact. energy: -0.301
local terms energy: -185.439413
where:
bonds (distance) C4'-P energy: -28.968
bonds (distance) P-C4' energy: -37.709
flat angles C4'-P-C4' energy: -37.539
flat angles P-C4'-P energy: -25.765
tors. eta vs tors. theta energy: -55.458
Dist. restrs. and SS energy: 5.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -577.561893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.561893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.527889 (E_RNA)
where:
Base-Base interactions energy: -393.416
where: short stacking energy: -176.703
Base-Backbone interact. energy: -0.511
local terms energy: -189.600973
where:
bonds (distance) C4'-P energy: -28.902
bonds (distance) P-C4' energy: -37.079
flat angles C4'-P-C4' energy: -39.689
flat angles P-C4'-P energy: -26.738
tors. eta vs tors. theta energy: -57.193
Dist. restrs. and SS energy: 5.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -522.103027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.103027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.386181 (E_RNA)
where:
Base-Base interactions energy: -347.681
where: short stacking energy: -150.864
Base-Backbone interact. energy: -0.502
local terms energy: -180.203155
where:
bonds (distance) C4'-P energy: -32.685
bonds (distance) P-C4' energy: -36.598
flat angles C4'-P-C4' energy: -37.651
flat angles P-C4'-P energy: -25.187
tors. eta vs tors. theta energy: -48.081
Dist. restrs. and SS energy: 6.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -566.733896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.733896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.562497 (E_RNA)
where:
Base-Base interactions energy: -396.191
where: short stacking energy: -181.567
Base-Backbone interact. energy: -1.524
local terms energy: -176.165357
where:
bonds (distance) C4'-P energy: -28.754
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -38.721
flat angles P-C4'-P energy: -26.022
tors. eta vs tors. theta energy: -52.908
Dist. restrs. and SS energy: 5.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -518.987802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.987802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.027169 (E_RNA)
where:
Base-Base interactions energy: -358.029
where: short stacking energy: -159.251
Base-Backbone interact. energy: 0.596
local terms energy: -166.654625
where:
bonds (distance) C4'-P energy: -23.409
bonds (distance) P-C4' energy: -38.486
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -25.274
tors. eta vs tors. theta energy: -50.037
Dist. restrs. and SS energy: 5.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -436.942898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.942898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.646366 (E_RNA)
where:
Base-Base interactions energy: -291.848
where: short stacking energy: -138.456
Base-Backbone interact. energy: -0.012
local terms energy: -152.843561
where:
bonds (distance) C4'-P energy: -33.038
bonds (distance) P-C4' energy: -31.092
flat angles C4'-P-C4' energy: -34.232
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -34.784
Dist. restrs. and SS energy: 6.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -415.739649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.739649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.986425 (E_RNA)
where:
Base-Base interactions energy: -288.909
where: short stacking energy: -142.807
Base-Backbone interact. energy: -0.634
local terms energy: -131.443475
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -29.890
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -15.540
tors. eta vs tors. theta energy: -36.623
Dist. restrs. and SS energy: 5.247 (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: 8
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -429.468561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.468561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.880729 (E_RNA)
where:
Base-Base interactions energy: -282.866
where: short stacking energy: -120.765
Base-Backbone interact. energy: 1.750
local terms energy: -154.764558
where:
bonds (distance) C4'-P energy: -22.810
bonds (distance) P-C4' energy: -37.086
flat angles C4'-P-C4' energy: -34.932
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -39.638
Dist. restrs. and SS energy: 6.412 (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: 1
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -346.930872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.930872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.233719 (E_RNA)
where:
Base-Base interactions energy: -216.732
where: short stacking energy: -108.094
Base-Backbone interact. energy: 0.601
local terms energy: -136.102029
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -28.185
flat angles C4'-P-C4' energy: -32.715
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -30.566
Dist. restrs. and SS energy: 5.303 (S_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: 339
Temperature: 1.350000
Total energy: -177.546428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.546428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.398075 (E_RNA)
where:
Base-Base interactions energy: -96.392
where: short stacking energy: -61.220
Base-Backbone interact. energy: 3.461
local terms energy: -90.466938
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -27.246
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -6.251
tors. eta vs tors. theta energy: -1.203
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -585.032672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.032672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.661906 (E_RNA)
where:
Base-Base interactions energy: -396.191
where: short stacking energy: -176.020
Base-Backbone interact. energy: -0.438
local terms energy: -194.033420
where:
bonds (distance) C4'-P energy: -36.568
bonds (distance) P-C4' energy: -34.663
flat angles C4'-P-C4' energy: -40.125
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -59.191
Dist. restrs. and SS energy: 5.629 (S_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: 340
Temperature: 0.950000
Total energy: -577.272865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.272865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.925269 (E_RNA)
where:
Base-Base interactions energy: -405.998
where: short stacking energy: -176.474
Base-Backbone interact. energy: 0.385
local terms energy: -178.312132
where:
bonds (distance) C4'-P energy: -24.990
bonds (distance) P-C4' energy: -37.829
flat angles C4'-P-C4' energy: -36.607
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -56.485
Dist. restrs. and SS energy: 6.652 (S_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: 340
Temperature: 1.000000
Total energy: -558.558151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.558151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.713736 (E_RNA)
where:
Base-Base interactions energy: -383.981
where: short stacking energy: -175.300
Base-Backbone interact. energy: -0.005
local terms energy: -180.727765
where:
bonds (distance) C4'-P energy: -34.510
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -35.227
flat angles P-C4'-P energy: -26.076
tors. eta vs tors. theta energy: -56.292
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -506.153249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.153249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.235453 (E_RNA)
where:
Base-Base interactions energy: -339.944
where: short stacking energy: -148.621
Base-Backbone interact. energy: -0.649
local terms energy: -172.642397
where:
bonds (distance) C4'-P energy: -34.415
bonds (distance) P-C4' energy: -31.671
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -27.303
tors. eta vs tors. theta energy: -45.901
Dist. restrs. and SS energy: 7.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -526.994217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.994217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.518695 (E_RNA)
where:
Base-Base interactions energy: -359.450
where: short stacking energy: -169.792
Base-Backbone interact. energy: -0.279
local terms energy: -172.789986
where:
bonds (distance) C4'-P energy: -31.715
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -25.987
tors. eta vs tors. theta energy: -54.034
Dist. restrs. and SS energy: 5.524 (S_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: 340
Temperature: 1.150000
Total energy: -445.945122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.945122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.694687 (E_RNA)
where:
Base-Base interactions energy: -301.267
where: short stacking energy: -137.427
Base-Backbone interact. energy: -0.501
local terms energy: -151.330526
where:
bonds (distance) C4'-P energy: -26.033
bonds (distance) P-C4' energy: -34.747
flat angles C4'-P-C4' energy: -32.098
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -42.038
Dist. restrs. and SS energy: 5.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -381.494712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.494712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.505983 (E_RNA)
where:
Base-Base interactions energy: -239.643
where: short stacking energy: -103.670
Base-Backbone interact. energy: -0.649
local terms energy: -151.214340
where:
bonds (distance) C4'-P energy: -28.326
bonds (distance) P-C4' energy: -36.524
flat angles C4'-P-C4' energy: -34.574
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -27.173
Dist. restrs. and SS energy: 10.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -384.371362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.371362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.913309 (E_RNA)
where:
Base-Base interactions energy: -243.942
where: short stacking energy: -98.536
Base-Backbone interact. energy: -0.526
local terms energy: -145.445267
where:
bonds (distance) C4'-P energy: -32.018
bonds (distance) P-C4' energy: -29.994
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -25.183
tors. eta vs tors. theta energy: -27.570
Dist. restrs. and SS energy: 5.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -348.771899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.771899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.751824 (E_RNA)
where:
Base-Base interactions energy: -211.878
where: short stacking energy: -95.667
Base-Backbone interact. energy: -0.583
local terms energy: -141.290795
where:
bonds (distance) C4'-P energy: -35.042
bonds (distance) P-C4' energy: -29.429
flat angles C4'-P-C4' energy: -33.913
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -23.597
Dist. restrs. and SS energy: 4.980 (S_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: 340
Temperature: 1.350000
Total energy: -198.773492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.773492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.739066 (E_RNA)
where:
Base-Base interactions energy: -111.645
where: short stacking energy: -36.487
Base-Backbone interact. energy: -0.157
local terms energy: -93.936973
where:
bonds (distance) C4'-P energy: -28.286
bonds (distance) P-C4' energy: -31.521
flat angles C4'-P-C4' energy: -19.103
flat angles P-C4'-P energy: -14.024
tors. eta vs tors. theta energy: -1.003
Dist. restrs. and SS energy: 6.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -585.640382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.640382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.462618 (E_RNA)
where:
Base-Base interactions energy: -399.721
where: short stacking energy: -185.581
Base-Backbone interact. energy: -0.045
local terms energy: -191.696463
where:
bonds (distance) C4'-P energy: -33.605
bonds (distance) P-C4' energy: -37.739
flat angles C4'-P-C4' energy: -40.614
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -60.083
Dist. restrs. and SS energy: 5.822 (S_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: 341
Temperature: 0.950000
Total energy: -573.410343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.410343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.298024 (E_RNA)
where:
Base-Base interactions energy: -395.602
where: short stacking energy: -166.621
Base-Backbone interact. energy: -0.111
local terms energy: -184.464072
where:
bonds (distance) C4'-P energy: -30.637
bonds (distance) P-C4' energy: -36.260
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -30.298
tors. eta vs tors. theta energy: -54.209
Dist. restrs. and SS energy: 5.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -560.767253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.767253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.604577 (E_RNA)
where:
Base-Base interactions energy: -380.224
where: short stacking energy: -167.261
Base-Backbone interact. energy: -0.042
local terms energy: -186.339453
where:
bonds (distance) C4'-P energy: -34.262
bonds (distance) P-C4' energy: -34.032
flat angles C4'-P-C4' energy: -32.621
flat angles P-C4'-P energy: -29.806
tors. eta vs tors. theta energy: -55.618
Dist. restrs. and SS energy: 5.837 (S_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: 341
Temperature: 1.050000
Total energy: -529.679277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.679277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.221406 (E_RNA)
where:
Base-Base interactions energy: -364.781
where: short stacking energy: -167.921
Base-Backbone interact. energy: -0.631
local terms energy: -170.809338
where:
bonds (distance) C4'-P energy: -31.505
bonds (distance) P-C4' energy: -29.984
flat angles C4'-P-C4' energy: -37.725
flat angles P-C4'-P energy: -23.468
tors. eta vs tors. theta energy: -48.128
Dist. restrs. and SS energy: 6.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -500.926089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.926089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.218534 (E_RNA)
where:
Base-Base interactions energy: -335.479
where: short stacking energy: -154.290
Base-Backbone interact. energy: -0.432
local terms energy: -170.307252
where:
bonds (distance) C4'-P energy: -31.829
bonds (distance) P-C4' energy: -32.695
flat angles C4'-P-C4' energy: -25.637
flat angles P-C4'-P energy: -29.644
tors. eta vs tors. theta energy: -50.502
Dist. restrs. and SS energy: 5.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -426.756011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.756011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.097121 (E_RNA)
where:
Base-Base interactions energy: -291.092
where: short stacking energy: -124.356
Base-Backbone interact. energy: 0.852
local terms energy: -143.856942
where:
bonds (distance) C4'-P energy: -26.905
bonds (distance) P-C4' energy: -33.876
flat angles C4'-P-C4' energy: -28.357
flat angles P-C4'-P energy: -20.220
tors. eta vs tors. theta energy: -34.499
Dist. restrs. and SS energy: 7.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -423.544768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.544768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.448509 (E_RNA)
where:
Base-Base interactions energy: -282.487
where: short stacking energy: -132.485
Base-Backbone interact. energy: 2.662
local terms energy: -150.622586
where:
bonds (distance) C4'-P energy: -36.404
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -33.319
Dist. restrs. and SS energy: 6.904 (S_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: 341
Temperature: 1.250000
Total energy: -393.176214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.176214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.550294 (E_RNA)
where:
Base-Base interactions energy: -252.476
where: short stacking energy: -112.629
Base-Backbone interact. energy: 1.924
local terms energy: -148.998373
where:
bonds (distance) C4'-P energy: -32.703
bonds (distance) P-C4' energy: -30.442
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -24.009
tors. eta vs tors. theta energy: -29.952
Dist. restrs. and SS energy: 6.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -314.417045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.417045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.297180 (E_RNA)
where:
Base-Base interactions energy: -201.774
where: short stacking energy: -89.951
Base-Backbone interact. energy: -0.745
local terms energy: -119.779052
where:
bonds (distance) C4'-P energy: -33.174
bonds (distance) P-C4' energy: -25.977
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -13.155
tors. eta vs tors. theta energy: -16.145
Dist. restrs. and SS energy: 7.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -258.969400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.969400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.925515 (E_RNA)
where:
Base-Base interactions energy: -150.137
where: short stacking energy: -87.164
Base-Backbone interact. energy: 0.022
local terms energy: -117.811204
where:
bonds (distance) C4'-P energy: -23.334
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -14.733
tors. eta vs tors. theta energy: -22.217
Dist. restrs. and SS energy: 8.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -582.653373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.653373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.827924 (E_RNA)
where:
Base-Base interactions energy: -409.103
where: short stacking energy: -180.747
Base-Backbone interact. energy: -0.014
local terms energy: -179.711556
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -32.972
flat angles C4'-P-C4' energy: -37.621
flat angles P-C4'-P energy: -28.073
tors. eta vs tors. theta energy: -52.919
Dist. restrs. and SS energy: 6.175 (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: 6
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -562.168502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.168502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.088805 (E_RNA)
where:
Base-Base interactions energy: -386.344
where: short stacking energy: -175.318
Base-Backbone interact. energy: -0.483
local terms energy: -181.737181
where:
bonds (distance) C4'-P energy: -32.186
bonds (distance) P-C4' energy: -35.744
flat angles C4'-P-C4' energy: -32.562
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -57.104
Dist. restrs. and SS energy: 5.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -553.127929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.127929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.241943 (E_RNA)
where:
Base-Base interactions energy: -375.536
where: short stacking energy: -175.592
Base-Backbone interact. energy: -0.010
local terms energy: -183.331774
where:
bonds (distance) C4'-P energy: -34.106
bonds (distance) P-C4' energy: -30.290
flat angles C4'-P-C4' energy: -36.780
flat angles P-C4'-P energy: -22.864
tors. eta vs tors. theta energy: -59.292
Dist. restrs. and SS energy: 5.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -524.759498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.759498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.670809 (E_RNA)
where:
Base-Base interactions energy: -356.450
where: short stacking energy: -165.451
Base-Backbone interact. energy: -0.104
local terms energy: -174.117061
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -36.393
flat angles C4'-P-C4' energy: -34.118
flat angles P-C4'-P energy: -22.197
tors. eta vs tors. theta energy: -52.552
Dist. restrs. and SS energy: 5.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -485.643226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.643226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.753965 (E_RNA)
where:
Base-Base interactions energy: -324.442
where: short stacking energy: -136.806
Base-Backbone interact. energy: 0.009
local terms energy: -167.320556
where:
bonds (distance) C4'-P energy: -30.687
bonds (distance) P-C4' energy: -33.462
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -29.821
tors. eta vs tors. theta energy: -43.223
Dist. restrs. and SS energy: 6.111 (S_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: 342
Temperature: 1.150000
Total energy: -433.058814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.058814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.407231 (E_RNA)
where:
Base-Base interactions energy: -278.580
where: short stacking energy: -131.202
Base-Backbone interact. energy: 0.284
local terms energy: -161.110552
where:
bonds (distance) C4'-P energy: -34.562
bonds (distance) P-C4' energy: -28.897
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -25.772
tors. eta vs tors. theta energy: -42.677
Dist. restrs. and SS energy: 6.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -389.755778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.755778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.046921 (E_RNA)
where:
Base-Base interactions energy: -254.536
where: short stacking energy: -116.370
Base-Backbone interact. energy: -0.526
local terms energy: -140.984457
where:
bonds (distance) C4'-P energy: -32.928
bonds (distance) P-C4' energy: -26.584
flat angles C4'-P-C4' energy: -33.666
flat angles P-C4'-P energy: -22.105
tors. eta vs tors. theta energy: -25.702
Dist. restrs. and SS energy: 6.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -428.028909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.028909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.341477 (E_RNA)
where:
Base-Base interactions energy: -293.309
where: short stacking energy: -130.443
Base-Backbone interact. energy: -0.331
local terms energy: -141.384181
where:
bonds (distance) C4'-P energy: -29.630
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -29.997
flat angles P-C4'-P energy: -16.572
tors. eta vs tors. theta energy: -37.548
Dist. restrs. and SS energy: 6.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -256.486094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.486094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.068160 (E_RNA)
where:
Base-Base interactions energy: -162.026
where: short stacking energy: -66.510
Base-Backbone interact. energy: 3.242
local terms energy: -105.283680
where:
bonds (distance) C4'-P energy: -17.271
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -27.163
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -11.383
Dist. restrs. and SS energy: 7.582 (S_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: 342
Temperature: 1.350000
Total energy: -290.740681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.740681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.796652 (E_RNA)
where:
Base-Base interactions energy: -213.708
where: short stacking energy: -89.725
Base-Backbone interact. energy: -0.902
local terms energy: -83.186121
where:
bonds (distance) C4'-P energy: -25.461
bonds (distance) P-C4' energy: -10.439
flat angles C4'-P-C4' energy: -22.326
flat angles P-C4'-P energy: -5.461
tors. eta vs tors. theta energy: -19.499
Dist. restrs. and SS energy: 7.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -574.551857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.551857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.736573 (E_RNA)
where:
Base-Base interactions energy: -397.237
where: short stacking energy: -175.986
Base-Backbone interact. energy: -0.050
local terms energy: -183.449690
where:
bonds (distance) C4'-P energy: -34.270
bonds (distance) P-C4' energy: -25.491
flat angles C4'-P-C4' energy: -37.626
flat angles P-C4'-P energy: -27.708
tors. eta vs tors. theta energy: -58.355
Dist. restrs. and SS energy: 6.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -575.607848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.607848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.041299 (E_RNA)
where:
Base-Base interactions energy: -402.215
where: short stacking energy: -177.010
Base-Backbone interact. energy: -0.745
local terms energy: -179.081237
where:
bonds (distance) C4'-P energy: -31.874
bonds (distance) P-C4' energy: -31.857
flat angles C4'-P-C4' energy: -36.972
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -53.533
Dist. restrs. and SS energy: 6.433 (S_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: 343
Temperature: 1.000000
Total energy: -534.276862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.276862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.855531 (E_RNA)
where:
Base-Base interactions energy: -368.112
where: short stacking energy: -150.061
Base-Backbone interact. energy: -1.090
local terms energy: -170.652924
where:
bonds (distance) C4'-P energy: -30.618
bonds (distance) P-C4' energy: -33.075
flat angles C4'-P-C4' energy: -35.392
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -49.475
Dist. restrs. and SS energy: 5.579 (S_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: 343
Temperature: 1.050000
Total energy: -490.406849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.406849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.849307 (E_RNA)
where:
Base-Base interactions energy: -341.299
where: short stacking energy: -146.290
Base-Backbone interact. energy: 0.360
local terms energy: -154.910317
where:
bonds (distance) C4'-P energy: -17.278
bonds (distance) P-C4' energy: -28.678
flat angles C4'-P-C4' energy: -40.342
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: -43.701
Dist. restrs. and SS energy: 5.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -510.599300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.599300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.580282 (E_RNA)
where:
Base-Base interactions energy: -350.380
where: short stacking energy: -141.886
Base-Backbone interact. energy: -0.452
local terms energy: -165.748620
where:
bonds (distance) C4'-P energy: -30.172
bonds (distance) P-C4' energy: -30.414
flat angles C4'-P-C4' energy: -36.906
flat angles P-C4'-P energy: -23.345
tors. eta vs tors. theta energy: -44.912
Dist. restrs. and SS energy: 5.981 (S_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: 343
Temperature: 1.150000
Total energy: -401.778976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.778976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.012650 (E_RNA)
where:
Base-Base interactions energy: -261.685
where: short stacking energy: -117.597
Base-Backbone interact. energy: -0.537
local terms energy: -144.790091
where:
bonds (distance) C4'-P energy: -28.473
bonds (distance) P-C4' energy: -33.154
flat angles C4'-P-C4' energy: -31.917
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -28.521
Dist. restrs. and SS energy: 5.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -412.850141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.850141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.805771 (E_RNA)
where:
Base-Base interactions energy: -276.065
where: short stacking energy: -132.502
Base-Backbone interact. energy: -0.059
local terms energy: -142.885245
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -28.711
flat angles P-C4'-P energy: -17.748
tors. eta vs tors. theta energy: -38.571
Dist. restrs. and SS energy: 5.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -427.685724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.685724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.643850 (E_RNA)
where:
Base-Base interactions energy: -298.140
where: short stacking energy: -120.527
Base-Backbone interact. energy: -0.367
local terms energy: -138.074847
where:
bonds (distance) C4'-P energy: -28.561
bonds (distance) P-C4' energy: -26.131
flat angles C4'-P-C4' energy: -34.901
flat angles P-C4'-P energy: -14.577
tors. eta vs tors. theta energy: -33.905
Dist. restrs. and SS energy: 6.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -231.460198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.460198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.193315 (E_RNA)
where:
Base-Base interactions energy: -117.731
where: short stacking energy: -52.668
Base-Backbone interact. energy: 2.128
local terms energy: -124.590439
where:
bonds (distance) C4'-P energy: -30.039
bonds (distance) P-C4' energy: -35.808
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -12.233
Dist. restrs. and SS energy: 8.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -280.429244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.429244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.797473 (E_RNA)
where:
Base-Base interactions energy: -173.033
where: short stacking energy: -71.201
Base-Backbone interact. energy: -0.615
local terms energy: -115.150016
where:
bonds (distance) C4'-P energy: -26.536
bonds (distance) P-C4' energy: -27.708
flat angles C4'-P-C4' energy: -35.133
flat angles P-C4'-P energy: -15.350
tors. eta vs tors. theta energy: -10.423
Dist. restrs. and SS energy: 8.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -576.477207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.477207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.578680 (E_RNA)
where:
Base-Base interactions energy: -396.760
where: short stacking energy: -170.487
Base-Backbone interact. energy: -0.136
local terms energy: -185.682964
where:
bonds (distance) C4'-P energy: -38.491
bonds (distance) P-C4' energy: -35.972
flat angles C4'-P-C4' energy: -34.740
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -53.704
Dist. restrs. and SS energy: 6.101 (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: 6
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -572.067928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.067928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.794685 (E_RNA)
where:
Base-Base interactions energy: -397.568
where: short stacking energy: -168.928
Base-Backbone interact. energy: -0.621
local terms energy: -180.605815
where:
bonds (distance) C4'-P energy: -32.924
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -37.158
flat angles P-C4'-P energy: -25.200
tors. eta vs tors. theta energy: -55.473
Dist. restrs. and SS energy: 6.727 (S_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: 344
Temperature: 1.000000
Total energy: -539.026426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.026426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.668993 (E_RNA)
where:
Base-Base interactions energy: -368.789
where: short stacking energy: -173.212
Base-Backbone interact. energy: -0.051
local terms energy: -177.097346
where:
bonds (distance) C4'-P energy: -29.060
bonds (distance) P-C4' energy: -27.163
flat angles C4'-P-C4' energy: -39.676
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -58.297
Dist. restrs. and SS energy: 6.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -505.054866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.054866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.787833 (E_RNA)
where:
Base-Base interactions energy: -340.984
where: short stacking energy: -146.696
Base-Backbone interact. energy: -0.190
local terms energy: -169.613632
where:
bonds (distance) C4'-P energy: -25.537
bonds (distance) P-C4' energy: -35.134
flat angles C4'-P-C4' energy: -42.400
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -45.706
Dist. restrs. and SS energy: 5.733 (S_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: 344
Temperature: 1.100000
Total energy: -516.497159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.497159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.926555 (E_RNA)
where:
Base-Base interactions energy: -355.871
where: short stacking energy: -152.272
Base-Backbone interact. energy: -0.175
local terms energy: -167.366025
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -36.786
flat angles C4'-P-C4' energy: -34.077
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -49.318
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -431.154890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.154890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.687718 (E_RNA)
where:
Base-Base interactions energy: -282.942
where: short stacking energy: -118.952
Base-Backbone interact. energy: -0.933
local terms energy: -152.812838
where:
bonds (distance) C4'-P energy: -33.908
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -32.038
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -34.710
Dist. restrs. and SS energy: 5.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -402.080025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.080025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.098284 (E_RNA)
where:
Base-Base interactions energy: -266.489
where: short stacking energy: -109.839
Base-Backbone interact. energy: -0.868
local terms energy: -139.741416
where:
bonds (distance) C4'-P energy: -24.485
bonds (distance) P-C4' energy: -36.395
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -13.459
tors. eta vs tors. theta energy: -33.011
Dist. restrs. and SS energy: 5.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -410.341102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.341102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.023950 (E_RNA)
where:
Base-Base interactions energy: -284.039
where: short stacking energy: -117.381
Base-Backbone interact. energy: 1.130
local terms energy: -134.114331
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -23.728
flat angles C4'-P-C4' energy: -25.721
flat angles P-C4'-P energy: -22.393
tors. eta vs tors. theta energy: -38.537
Dist. restrs. and SS energy: 6.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -273.642258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.642258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.149534 (E_RNA)
where:
Base-Base interactions energy: -169.824
where: short stacking energy: -78.053
Base-Backbone interact. energy: 1.233
local terms energy: -114.558794
where:
bonds (distance) C4'-P energy: -32.574
bonds (distance) P-C4' energy: -30.246
flat angles C4'-P-C4' energy: -26.394
flat angles P-C4'-P energy: -15.965
tors. eta vs tors. theta energy: -9.380
Dist. restrs. and SS energy: 9.507 (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: 5
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -235.749558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.749558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.038103 (E_RNA)
where:
Base-Base interactions energy: -133.090
where: short stacking energy: -49.600
Base-Backbone interact. energy: -0.224
local terms energy: -110.724702
where:
bonds (distance) C4'-P energy: -31.803
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -20.165
flat angles P-C4'-P energy: -14.580
tors. eta vs tors. theta energy: -12.579
Dist. restrs. and SS energy: 8.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -571.743484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.743484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.062235 (E_RNA)
where:
Base-Base interactions energy: -391.242
where: short stacking energy: -165.559
Base-Backbone interact. energy: -0.614
local terms energy: -187.641427
where:
bonds (distance) C4'-P energy: -32.826
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -39.823
flat angles P-C4'-P energy: -30.332
tors. eta vs tors. theta energy: -54.805
Dist. restrs. and SS energy: 6.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -577.054562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.054562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.874266 (E_RNA)
where:
Base-Base interactions energy: -400.175
where: short stacking energy: -183.772
Base-Backbone interact. energy: -0.011
local terms energy: -182.688421
where:
bonds (distance) C4'-P energy: -30.641
bonds (distance) P-C4' energy: -30.819
flat angles C4'-P-C4' energy: -37.269
flat angles P-C4'-P energy: -24.360
tors. eta vs tors. theta energy: -59.600
Dist. restrs. and SS energy: 5.820 (S_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: 345
Temperature: 1.000000
Total energy: -565.130692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.130692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.560128 (E_RNA)
where:
Base-Base interactions energy: -379.036
where: short stacking energy: -174.406
Base-Backbone interact. energy: -0.013
local terms energy: -193.510366
where:
bonds (distance) C4'-P energy: -34.267
bonds (distance) P-C4' energy: -33.092
flat angles C4'-P-C4' energy: -40.951
flat angles P-C4'-P energy: -29.471
tors. eta vs tors. theta energy: -55.730
Dist. restrs. and SS energy: 7.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -519.558173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.558173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.505365 (E_RNA)
where:
Base-Base interactions energy: -363.196
where: short stacking energy: -156.589
Base-Backbone interact. energy: -0.193
local terms energy: -161.867180
where:
bonds (distance) C4'-P energy: -36.878
bonds (distance) P-C4' energy: -22.509
flat angles C4'-P-C4' energy: -31.925
flat angles P-C4'-P energy: -24.971
tors. eta vs tors. theta energy: -45.583
Dist. restrs. and SS energy: 4.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -474.658220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.658220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.990489 (E_RNA)
where:
Base-Base interactions energy: -319.769
where: short stacking energy: -146.455
Base-Backbone interact. energy: -0.170
local terms energy: -160.052120
where:
bonds (distance) C4'-P energy: -34.052
bonds (distance) P-C4' energy: -31.344
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -47.236
Dist. restrs. and SS energy: 5.332 (S_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: 345
Temperature: 1.150000
Total energy: -439.017576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.017576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.397664 (E_RNA)
where:
Base-Base interactions energy: -291.786
where: short stacking energy: -136.428
Base-Backbone interact. energy: -0.114
local terms energy: -153.497437
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -28.407
flat angles C4'-P-C4' energy: -35.390
flat angles P-C4'-P energy: -22.613
tors. eta vs tors. theta energy: -42.084
Dist. restrs. and SS energy: 6.380 (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: 9
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -390.338090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.338090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.585186 (E_RNA)
where:
Base-Base interactions energy: -259.747
where: short stacking energy: -122.441
Base-Backbone interact. energy: 4.168
local terms energy: -142.260839
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -29.076
flat angles C4'-P-C4' energy: -34.605
flat angles P-C4'-P energy: -18.115
tors. eta vs tors. theta energy: -31.424
Dist. restrs. and SS energy: 5.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -409.547238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.547238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.615117 (E_RNA)
where:
Base-Base interactions energy: -275.417
where: short stacking energy: -124.977
Base-Backbone interact. energy: -1.205
local terms energy: -139.992891
where:
bonds (distance) C4'-P energy: -26.810
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -28.162
flat angles P-C4'-P energy: -24.112
tors. eta vs tors. theta energy: -35.304
Dist. restrs. and SS energy: 7.068 (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: 1
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -272.920231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.920231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.255331 (E_RNA)
where:
Base-Base interactions energy: -171.491
where: short stacking energy: -88.833
Base-Backbone interact. energy: 0.432
local terms energy: -116.196456
where:
bonds (distance) C4'-P energy: -20.721
bonds (distance) P-C4' energy: -30.810
flat angles C4'-P-C4' energy: -27.545
flat angles P-C4'-P energy: -17.281
tors. eta vs tors. theta energy: -19.839
Dist. restrs. and SS energy: 14.335 (S_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: 345
Temperature: 1.350000
Total energy: -303.685066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.685066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.481624 (E_RNA)
where:
Base-Base interactions energy: -197.145
where: short stacking energy: -90.264
Base-Backbone interact. energy: 1.335
local terms energy: -114.671970
where:
bonds (distance) C4'-P energy: -23.885
bonds (distance) P-C4' energy: -29.264
flat angles C4'-P-C4' energy: -25.914
flat angles P-C4'-P energy: -18.451
tors. eta vs tors. theta energy: -17.158
Dist. restrs. and SS energy: 6.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -582.102625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.102625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.973130 (E_RNA)
where:
Base-Base interactions energy: -400.189
where: short stacking energy: -177.883
Base-Backbone interact. energy: -0.237
local terms energy: -187.732884
where:
bonds (distance) C4'-P energy: -33.290
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -40.715
flat angles P-C4'-P energy: -27.171
tors. eta vs tors. theta energy: -57.291
Dist. restrs. and SS energy: 5.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -566.782020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.782020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.472301 (E_RNA)
where:
Base-Base interactions energy: -386.854
where: short stacking energy: -173.061
Base-Backbone interact. energy: -0.047
local terms energy: -186.801369
where:
bonds (distance) C4'-P energy: -30.289
bonds (distance) P-C4' energy: -37.317
flat angles C4'-P-C4' energy: -38.146
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -57.081
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -564.927791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.927791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.813079 (E_RNA)
where:
Base-Base interactions energy: -384.948
where: short stacking energy: -172.172
Base-Backbone interact. energy: -0.164
local terms energy: -185.700974
where:
bonds (distance) C4'-P energy: -34.235
bonds (distance) P-C4' energy: -30.593
flat angles C4'-P-C4' energy: -33.508
flat angles P-C4'-P energy: -31.694
tors. eta vs tors. theta energy: -55.671
Dist. restrs. and SS energy: 5.885 (S_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: 346
Temperature: 1.050000
Total energy: -544.919809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.919809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.931863 (E_RNA)
where:
Base-Base interactions energy: -368.803
where: short stacking energy: -159.230
Base-Backbone interact. energy: 0.214
local terms energy: -182.342042
where:
bonds (distance) C4'-P energy: -29.925
bonds (distance) P-C4' energy: -32.348
flat angles C4'-P-C4' energy: -35.137
flat angles P-C4'-P energy: -28.417
tors. eta vs tors. theta energy: -56.514
Dist. restrs. and SS energy: 6.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -482.032301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.032301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.216658 (E_RNA)
where:
Base-Base interactions energy: -339.598
where: short stacking energy: -130.965
Base-Backbone interact. energy: 0.373
local terms energy: -148.544554
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -35.117
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -38.894
Dist. restrs. and SS energy: 5.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -436.230747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.230747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.956776 (E_RNA)
where:
Base-Base interactions energy: -286.607
where: short stacking energy: -130.056
Base-Backbone interact. energy: -0.982
local terms energy: -155.367905
where:
bonds (distance) C4'-P energy: -35.033
bonds (distance) P-C4' energy: -34.320
flat angles C4'-P-C4' energy: -28.212
flat angles P-C4'-P energy: -16.089
tors. eta vs tors. theta energy: -41.714
Dist. restrs. and SS energy: 6.726 (S_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: 346
Temperature: 1.200000
Total energy: -408.904871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.904871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.457822 (E_RNA)
where:
Base-Base interactions energy: -269.171
where: short stacking energy: -109.467
Base-Backbone interact. energy: -0.860
local terms energy: -145.427566
where:
bonds (distance) C4'-P energy: -32.098
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -18.516
tors. eta vs tors. theta energy: -35.055
Dist. restrs. and SS energy: 6.553 (S_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: 346
Temperature: 1.250000
Total energy: -374.828411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.828411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.828713 (E_RNA)
where:
Base-Base interactions energy: -245.123
where: short stacking energy: -105.886
Base-Backbone interact. energy: -1.363
local terms energy: -134.342437
where:
bonds (distance) C4'-P energy: -23.858
bonds (distance) P-C4' energy: -36.055
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -26.846
Dist. restrs. and SS energy: 6.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -326.434112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.434112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.016307 (E_RNA)
where:
Base-Base interactions energy: -209.426
where: short stacking energy: -102.327
Base-Backbone interact. energy: -0.383
local terms energy: -122.207382
where:
bonds (distance) C4'-P energy: -32.165
bonds (distance) P-C4' energy: -26.434
flat angles C4'-P-C4' energy: -30.830
flat angles P-C4'-P energy: -15.265
tors. eta vs tors. theta energy: -17.514
Dist. restrs. and SS energy: 5.582 (S_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: 346
Temperature: 1.350000
Total energy: -261.900112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.900112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.743839 (E_RNA)
where:
Base-Base interactions energy: -167.677
where: short stacking energy: -67.528
Base-Backbone interact. energy: -0.066
local terms energy: -99.000666
where:
bonds (distance) C4'-P energy: -19.550
bonds (distance) P-C4' energy: -27.782
flat angles C4'-P-C4' energy: -33.635
flat angles P-C4'-P energy: -5.388
tors. eta vs tors. theta energy: -12.647
Dist. restrs. and SS energy: 4.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -585.907433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.907433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.463457 (E_RNA)
where:
Base-Base interactions energy: -402.416
where: short stacking energy: -180.263
Base-Backbone interact. energy: -0.936
local terms energy: -188.111090
where:
bonds (distance) C4'-P energy: -35.958
bonds (distance) P-C4' energy: -29.208
flat angles C4'-P-C4' energy: -36.765
flat angles P-C4'-P energy: -29.455
tors. eta vs tors. theta energy: -56.725
Dist. restrs. and SS energy: 5.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -575.710123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.710123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.480095 (E_RNA)
where:
Base-Base interactions energy: -396.166
where: short stacking energy: -177.852
Base-Backbone interact. energy: -0.034
local terms energy: -188.718469
where:
bonds (distance) C4'-P energy: -32.650
bonds (distance) P-C4' energy: -33.050
flat angles C4'-P-C4' energy: -41.374
flat angles P-C4'-P energy: -26.898
tors. eta vs tors. theta energy: -54.746
Dist. restrs. and SS energy: 7.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -553.609637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.609637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.476586 (E_RNA)
where:
Base-Base interactions energy: -384.658
where: short stacking energy: -166.733
Base-Backbone interact. energy: -0.364
local terms energy: -175.610729
where:
bonds (distance) C4'-P energy: -30.162
bonds (distance) P-C4' energy: -29.738
flat angles C4'-P-C4' energy: -38.373
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -54.270
Dist. restrs. and SS energy: 6.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -542.278748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.278748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.153332 (E_RNA)
where:
Base-Base interactions energy: -368.982
where: short stacking energy: -157.257
Base-Backbone interact. energy: -0.036
local terms energy: -178.135058
where:
bonds (distance) C4'-P energy: -34.657
bonds (distance) P-C4' energy: -26.672
flat angles C4'-P-C4' energy: -34.925
flat angles P-C4'-P energy: -31.159
tors. eta vs tors. theta energy: -50.722
Dist. restrs. and SS energy: 4.875 (S_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: 347
Temperature: 1.100000
Total energy: -475.815642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.815642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.281048 (E_RNA)
where:
Base-Base interactions energy: -342.394
where: short stacking energy: -129.145
Base-Backbone interact. energy: -0.724
local terms energy: -138.162895
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -28.322
flat angles C4'-P-C4' energy: -24.873
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -37.015
Dist. restrs. and SS energy: 5.465 (S_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: 347
Temperature: 1.150000
Total energy: -419.444977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.444977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.177766 (E_RNA)
where:
Base-Base interactions energy: -282.283
where: short stacking energy: -134.031
Base-Backbone interact. energy: -0.196
local terms energy: -144.698373
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -27.618
flat angles C4'-P-C4' energy: -25.536
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -39.218
Dist. restrs. and SS energy: 7.733 (S_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: 347
Temperature: 1.200000
Total energy: -419.337130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.337130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.840297 (E_RNA)
where:
Base-Base interactions energy: -270.936
where: short stacking energy: -122.002
Base-Backbone interact. energy: -0.054
local terms energy: -154.850402
where:
bonds (distance) C4'-P energy: -36.396
bonds (distance) P-C4' energy: -36.599
flat angles C4'-P-C4' energy: -27.566
flat angles P-C4'-P energy: -13.417
tors. eta vs tors. theta energy: -40.873
Dist. restrs. and SS energy: 6.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -329.234201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.234201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.887171 (E_RNA)
where:
Base-Base interactions energy: -207.098
where: short stacking energy: -85.566
Base-Backbone interact. energy: -2.398
local terms energy: -125.391254
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -23.201
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -21.338
tors. eta vs tors. theta energy: -20.295
Dist. restrs. and SS energy: 5.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -345.927713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.927713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.720609 (E_RNA)
where:
Base-Base interactions energy: -230.844
where: short stacking energy: -105.058
Base-Backbone interact. energy: 0.689
local terms energy: -126.565452
where:
bonds (distance) C4'-P energy: -27.587
bonds (distance) P-C4' energy: -26.598
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -13.944
tors. eta vs tors. theta energy: -27.885
Dist. restrs. and SS energy: 10.793 (S_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: 347
Temperature: 1.350000
Total energy: -259.716302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.716302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.984386 (E_RNA)
where:
Base-Base interactions energy: -150.325
where: short stacking energy: -74.609
Base-Backbone interact. energy: -1.247
local terms energy: -114.412934
where:
bonds (distance) C4'-P energy: -22.203
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -29.844
flat angles P-C4'-P energy: -13.991
tors. eta vs tors. theta energy: -17.624
Dist. restrs. and SS energy: 6.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -586.378338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.378338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.865787 (E_RNA)
where:
Base-Base interactions energy: -402.242
where: short stacking energy: -175.154
Base-Backbone interact. energy: -0.001
local terms energy: -190.002236
where:
bonds (distance) C4'-P energy: -34.800
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -39.365
flat angles P-C4'-P energy: -28.139
tors. eta vs tors. theta energy: -58.159
Dist. restrs. and SS energy: 5.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -567.588992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.588992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.133978 (E_RNA)
where:
Base-Base interactions energy: -389.308
where: short stacking energy: -167.344
Base-Backbone interact. energy: -0.642
local terms energy: -183.289764
where:
bonds (distance) C4'-P energy: -32.617
bonds (distance) P-C4' energy: -36.723
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -24.455
tors. eta vs tors. theta energy: -57.447
Dist. restrs. and SS energy: 5.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -549.499784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.499784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.134183 (E_RNA)
where:
Base-Base interactions energy: -369.250
where: short stacking energy: -172.530
Base-Backbone interact. energy: -0.033
local terms energy: -187.434260
where:
bonds (distance) C4'-P energy: -32.715
bonds (distance) P-C4' energy: -33.238
flat angles C4'-P-C4' energy: -35.806
flat angles P-C4'-P energy: -31.073
tors. eta vs tors. theta energy: -54.602
Dist. restrs. and SS energy: 5.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -533.433227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.433227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.056607 (E_RNA)
where:
Base-Base interactions energy: -366.673
where: short stacking energy: -162.998
Base-Backbone interact. energy: -0.006
local terms energy: -172.571715
where:
bonds (distance) C4'-P energy: -30.412
bonds (distance) P-C4' energy: -37.269
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -26.175
tors. eta vs tors. theta energy: -48.806
Dist. restrs. and SS energy: 5.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -507.609334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.609334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.980399 (E_RNA)
where:
Base-Base interactions energy: -339.097
where: short stacking energy: -146.991
Base-Backbone interact. energy: -0.129
local terms energy: -173.753763
where:
bonds (distance) C4'-P energy: -35.179
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -36.903
flat angles P-C4'-P energy: -26.388
tors. eta vs tors. theta energy: -46.655
Dist. restrs. and SS energy: 5.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -437.583726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.583726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.252336 (E_RNA)
where:
Base-Base interactions energy: -293.909
where: short stacking energy: -133.867
Base-Backbone interact. energy: -0.297
local terms energy: -150.046254
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -35.332
flat angles C4'-P-C4' energy: -25.353
flat angles P-C4'-P energy: -25.590
tors. eta vs tors. theta energy: -36.242
Dist. restrs. and SS energy: 6.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -412.032355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.032355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.637185 (E_RNA)
where:
Base-Base interactions energy: -274.247
where: short stacking energy: -122.279
Base-Backbone interact. energy: 1.361
local terms energy: -144.751292
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -19.170
tors. eta vs tors. theta energy: -36.479
Dist. restrs. and SS energy: 5.605 (S_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: 348
Temperature: 1.250000
Total energy: -323.954706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.954706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.814623 (E_RNA)
where:
Base-Base interactions energy: -198.403
where: short stacking energy: -100.427
Base-Backbone interact. energy: -0.129
local terms energy: -135.282353
where:
bonds (distance) C4'-P energy: -28.524
bonds (distance) P-C4' energy: -33.095
flat angles C4'-P-C4' energy: -36.446
flat angles P-C4'-P energy: -13.904
tors. eta vs tors. theta energy: -23.314
Dist. restrs. and SS energy: 9.860 (S_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: 348
Temperature: 1.300000
Total energy: -306.224548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.224548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.996424 (E_RNA)
where:
Base-Base interactions energy: -199.459
where: short stacking energy: -97.367
Base-Backbone interact. energy: -1.107
local terms energy: -117.637305
where:
bonds (distance) C4'-P energy: -22.804
bonds (distance) P-C4' energy: -25.577
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -21.300
tors. eta vs tors. theta energy: -17.276
Dist. restrs. and SS energy: 11.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -246.942787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.942787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.028740 (E_RNA)
where:
Base-Base interactions energy: -152.114
where: short stacking energy: -64.589
Base-Backbone interact. energy: 1.277
local terms energy: -99.192088
where:
bonds (distance) C4'-P energy: -21.231
bonds (distance) P-C4' energy: -26.100
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -8.008
Dist. restrs. and SS energy: 3.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -592.112969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.112969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.801225 (E_RNA)
where:
Base-Base interactions energy: -407.580
where: short stacking energy: -181.817
Base-Backbone interact. energy: -0.009
local terms energy: -190.212219
where:
bonds (distance) C4'-P energy: -32.889
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -36.586
flat angles P-C4'-P energy: -31.800
tors. eta vs tors. theta energy: -58.620
Dist. restrs. and SS energy: 5.688 (S_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: 349
Temperature: 0.950000
Total energy: -577.986899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.986899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.162571 (E_RNA)
where:
Base-Base interactions energy: -401.772
where: short stacking energy: -181.375
Base-Backbone interact. energy: -0.066
local terms energy: -181.325000
where:
bonds (distance) C4'-P energy: -37.192
bonds (distance) P-C4' energy: -30.361
flat angles C4'-P-C4' energy: -35.287
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -57.315
Dist. restrs. and SS energy: 5.176 (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: 7
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -559.729336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.729336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.336311 (E_RNA)
where:
Base-Base interactions energy: -387.540
where: short stacking energy: -171.265
Base-Backbone interact. energy: -0.005
local terms energy: -177.853959
where:
bonds (distance) C4'-P energy: -33.255
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -35.724
flat angles P-C4'-P energy: -24.550
tors. eta vs tors. theta energy: -53.914
Dist. restrs. and SS energy: 5.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -531.525297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.525297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.406315 (E_RNA)
where:
Base-Base interactions energy: -367.971
where: short stacking energy: -166.918
Base-Backbone interact. energy: -0.018
local terms energy: -170.417267
where:
bonds (distance) C4'-P energy: -32.840
bonds (distance) P-C4' energy: -32.104
flat angles C4'-P-C4' energy: -30.028
flat angles P-C4'-P energy: -26.245
tors. eta vs tors. theta energy: -49.201
Dist. restrs. and SS energy: 6.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -514.104358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.104358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.253313 (E_RNA)
where:
Base-Base interactions energy: -354.002
where: short stacking energy: -150.678
Base-Backbone interact. energy: -0.353
local terms energy: -164.898508
where:
bonds (distance) C4'-P energy: -32.595
bonds (distance) P-C4' energy: -35.189
flat angles C4'-P-C4' energy: -39.082
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -37.416
Dist. restrs. and SS energy: 5.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -441.399416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.399416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.498985 (E_RNA)
where:
Base-Base interactions energy: -300.077
where: short stacking energy: -118.433
Base-Backbone interact. energy: -2.509
local terms energy: -144.912790
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -31.700
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -21.207
tors. eta vs tors. theta energy: -35.230
Dist. restrs. and SS energy: 6.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -409.670229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.670229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.070871 (E_RNA)
where:
Base-Base interactions energy: -273.215
where: short stacking energy: -129.547
Base-Backbone interact. energy: 0.304
local terms energy: -144.159614
where:
bonds (distance) C4'-P energy: -29.487
bonds (distance) P-C4' energy: -29.299
flat angles C4'-P-C4' energy: -26.774
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -38.212
Dist. restrs. and SS energy: 7.401 (S_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: 349
Temperature: 1.250000
Total energy: -295.659984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.659984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.419615 (E_RNA)
where:
Base-Base interactions energy: -178.751
where: short stacking energy: -81.654
Base-Backbone interact. energy: -0.484
local terms energy: -125.184671
where:
bonds (distance) C4'-P energy: -32.407
bonds (distance) P-C4' energy: -33.582
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -8.358
Dist. restrs. and SS energy: 8.760 (S_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: 349
Temperature: 1.300000
Total energy: -309.079100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.079100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.065994 (E_RNA)
where:
Base-Base interactions energy: -202.354
where: short stacking energy: -77.988
Base-Backbone interact. energy: -0.367
local terms energy: -113.344462
where:
bonds (distance) C4'-P energy: -28.365
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -11.624
tors. eta vs tors. theta energy: -18.435
Dist. restrs. and SS energy: 6.987 (S_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: 349
Temperature: 1.350000
Total energy: -226.102379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.102379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.890320 (E_RNA)
where:
Base-Base interactions energy: -123.757
where: short stacking energy: -56.374
Base-Backbone interact. energy: -0.312
local terms energy: -106.822305
where:
bonds (distance) C4'-P energy: -29.167
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -25.437
flat angles P-C4'-P energy: -14.977
tors. eta vs tors. theta energy: -9.358
Dist. restrs. and SS energy: 4.788 (S_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: 350
Temperature: 0.900000
Total energy: -589.625188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.625188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.402566 (E_RNA)
where:
Base-Base interactions energy: -401.154
where: short stacking energy: -176.215
Base-Backbone interact. energy: -1.007
local terms energy: -193.241699
where:
bonds (distance) C4'-P energy: -35.325
bonds (distance) P-C4' energy: -37.176
flat angles C4'-P-C4' energy: -40.773
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -56.502
Dist. restrs. and SS energy: 5.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -561.288953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.288953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.209762 (E_RNA)
where:
Base-Base interactions energy: -384.174
where: short stacking energy: -175.493
Base-Backbone interact. energy: -0.006
local terms energy: -183.129173
where:
bonds (distance) C4'-P energy: -32.350
bonds (distance) P-C4' energy: -29.799
flat angles C4'-P-C4' energy: -38.462
flat angles P-C4'-P energy: -27.043
tors. eta vs tors. theta energy: -55.475
Dist. restrs. and SS energy: 5.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -534.118792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.118792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.957514 (E_RNA)
where:
Base-Base interactions energy: -364.968
where: short stacking energy: -165.104
Base-Backbone interact. energy: -0.068
local terms energy: -174.921662
where:
bonds (distance) C4'-P energy: -30.485
bonds (distance) P-C4' energy: -35.899
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -23.411
tors. eta vs tors. theta energy: -51.179
Dist. restrs. and SS energy: 5.839 (S_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: 350
Temperature: 1.050000
Total energy: -548.661390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.661390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.475116 (E_RNA)
where:
Base-Base interactions energy: -393.149
where: short stacking energy: -168.442
Base-Backbone interact. energy: -0.058
local terms energy: -162.031416
where:
bonds (distance) C4'-P energy: -21.665
bonds (distance) P-C4' energy: -34.707
flat angles C4'-P-C4' energy: -35.968
flat angles P-C4'-P energy: -21.775
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 5.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -504.690374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.690374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.929115 (E_RNA)
where:
Base-Base interactions energy: -350.249
where: short stacking energy: -151.874
Base-Backbone interact. energy: -0.196
local terms energy: -160.484137
where:
bonds (distance) C4'-P energy: -28.724
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -37.746
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 6.239 (S_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: 350
Temperature: 1.150000
Total energy: -467.855169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.855169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.759691 (E_RNA)
where:
Base-Base interactions energy: -321.100
where: short stacking energy: -140.182
Base-Backbone interact. energy: -0.387
local terms energy: -154.637871
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -33.555
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -20.458
tors. eta vs tors. theta energy: -45.107
Dist. restrs. and SS energy: 5.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -411.152281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.152281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.209239 (E_RNA)
where:
Base-Base interactions energy: -270.606
where: short stacking energy: -122.000
Base-Backbone interact. energy: -0.067
local terms energy: -148.536211
where:
bonds (distance) C4'-P energy: -32.781
bonds (distance) P-C4' energy: -29.141
flat angles C4'-P-C4' energy: -27.005
flat angles P-C4'-P energy: -29.104
tors. eta vs tors. theta energy: -30.506
Dist. restrs. and SS energy: 8.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -305.940727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.940727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.747602 (E_RNA)
where:
Base-Base interactions energy: -183.264
where: short stacking energy: -82.459
Base-Backbone interact. energy: -1.073
local terms energy: -128.410082
where:
bonds (distance) C4'-P energy: -28.960
bonds (distance) P-C4' energy: -34.776
flat angles C4'-P-C4' energy: -23.657
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: -16.673
Dist. restrs. and SS energy: 6.807 (S_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: 350
Temperature: 1.300000
Total energy: -317.913881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.913881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.530294 (E_RNA)
where:
Base-Base interactions energy: -202.169
where: short stacking energy: -91.826
Base-Backbone interact. energy: 0.166
local terms energy: -122.527700
where:
bonds (distance) C4'-P energy: -31.196
bonds (distance) P-C4' energy: -33.724
flat angles C4'-P-C4' energy: -27.253
flat angles P-C4'-P energy: -10.151
tors. eta vs tors. theta energy: -20.204
Dist. restrs. and SS energy: 6.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -244.480014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.480014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.449682 (E_RNA)
where:
Base-Base interactions energy: -144.532
where: short stacking energy: -65.716
Base-Backbone interact. energy: -1.354
local terms energy: -105.563806
where:
bonds (distance) C4'-P energy: -29.869
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -24.855
flat angles P-C4'-P energy: -11.485
tors. eta vs tors. theta energy: -10.728
Dist. restrs. and SS energy: 6.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -596.016146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.016146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.152430 (E_RNA)
where:
Base-Base interactions energy: -418.378
where: short stacking energy: -189.494
Base-Backbone interact. energy: 0.387
local terms energy: -185.161699
where:
bonds (distance) C4'-P energy: -31.097
bonds (distance) P-C4' energy: -34.909
flat angles C4'-P-C4' energy: -36.715
flat angles P-C4'-P energy: -25.994
tors. eta vs tors. theta energy: -56.446
Dist. restrs. and SS energy: 7.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -550.888566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.888566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.299786 (E_RNA)
where:
Base-Base interactions energy: -375.765
where: short stacking energy: -172.356
Base-Backbone interact. energy: -0.443
local terms energy: -180.180742
where:
bonds (distance) C4'-P energy: -30.872
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -39.016
flat angles P-C4'-P energy: -31.820
tors. eta vs tors. theta energy: -49.211
Dist. restrs. and SS energy: 5.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -548.944280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.944280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.448639 (E_RNA)
where:
Base-Base interactions energy: -386.594
where: short stacking energy: -163.585
Base-Backbone interact. energy: -0.787
local terms energy: -168.067487
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -30.355
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -29.684
tors. eta vs tors. theta energy: -52.441
Dist. restrs. and SS energy: 6.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -535.299953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.299953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.035949 (E_RNA)
where:
Base-Base interactions energy: -369.155
where: short stacking energy: -167.119
Base-Backbone interact. energy: -0.396
local terms energy: -170.484631
where:
bonds (distance) C4'-P energy: -19.957
bonds (distance) P-C4' energy: -39.052
flat angles C4'-P-C4' energy: -36.581
flat angles P-C4'-P energy: -25.869
tors. eta vs tors. theta energy: -49.027
Dist. restrs. and SS energy: 4.736 (S_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: 351
Temperature: 1.100000
Total energy: -512.195050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.195050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.808759 (E_RNA)
where:
Base-Base interactions energy: -349.678
where: short stacking energy: -151.188
Base-Backbone interact. energy: -0.269
local terms energy: -169.862149
where:
bonds (distance) C4'-P energy: -33.104
bonds (distance) P-C4' energy: -24.142
flat angles C4'-P-C4' energy: -37.682
flat angles P-C4'-P energy: -30.001
tors. eta vs tors. theta energy: -44.933
Dist. restrs. and SS energy: 7.614 (S_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: 351
Temperature: 1.150000
Total energy: -406.503166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.503166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.401363 (E_RNA)
where:
Base-Base interactions energy: -283.189
where: short stacking energy: -121.444
Base-Backbone interact. energy: -0.773
local terms energy: -129.438842
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -27.070
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -27.987
Dist. restrs. and SS energy: 6.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -430.871706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.871706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.015212 (E_RNA)
where:
Base-Base interactions energy: -301.939
where: short stacking energy: -125.441
Base-Backbone interact. energy: -0.472
local terms energy: -134.735368
where:
bonds (distance) C4'-P energy: -29.727
bonds (distance) P-C4' energy: -24.277
flat angles C4'-P-C4' energy: -32.530
flat angles P-C4'-P energy: -8.836
tors. eta vs tors. theta energy: -39.365
Dist. restrs. and SS energy: 6.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -323.469363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.469363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.278839 (E_RNA)
where:
Base-Base interactions energy: -213.852
where: short stacking energy: -97.892
Base-Backbone interact. energy: 0.062
local terms energy: -116.488949
where:
bonds (distance) C4'-P energy: -18.882
bonds (distance) P-C4' energy: -28.541
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -14.533
tors. eta vs tors. theta energy: -24.203
Dist. restrs. and SS energy: 6.809 (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: 5
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -331.398806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.398806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.607202 (E_RNA)
where:
Base-Base interactions energy: -217.498
where: short stacking energy: -90.602
Base-Backbone interact. energy: -0.869
local terms energy: -120.240168
where:
bonds (distance) C4'-P energy: -17.221
bonds (distance) P-C4' energy: -33.031
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -18.408
Dist. restrs. and SS energy: 7.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -234.007947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.007947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.817109 (E_RNA)
where:
Base-Base interactions energy: -134.944
where: short stacking energy: -62.099
Base-Backbone interact. energy: -0.316
local terms energy: -104.557493
where:
bonds (distance) C4'-P energy: -32.292
bonds (distance) P-C4' energy: -24.201
flat angles C4'-P-C4' energy: -22.494
flat angles P-C4'-P energy: -10.274
tors. eta vs tors. theta energy: -15.297
Dist. restrs. and SS energy: 5.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -592.732767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.732767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.683209 (E_RNA)
where:
Base-Base interactions energy: -413.172
where: short stacking energy: -183.747
Base-Backbone interact. energy: -0.415
local terms energy: -185.096100
where:
bonds (distance) C4'-P energy: -33.264
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -38.930
flat angles P-C4'-P energy: -25.814
tors. eta vs tors. theta energy: -59.184
Dist. restrs. and SS energy: 5.950 (S_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: 352
Temperature: 0.950000
Total energy: -555.145684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.145684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.850699 (E_RNA)
where:
Base-Base interactions energy: -370.555
where: short stacking energy: -169.539
Base-Backbone interact. energy: 0.529
local terms energy: -190.825198
where:
bonds (distance) C4'-P energy: -32.020
bonds (distance) P-C4' energy: -42.431
flat angles C4'-P-C4' energy: -36.877
flat angles P-C4'-P energy: -28.214
tors. eta vs tors. theta energy: -51.283
Dist. restrs. and SS energy: 5.705 (S_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: 352
Temperature: 1.000000
Total energy: -557.615535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.615535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.949034 (E_RNA)
where:
Base-Base interactions energy: -378.642
where: short stacking energy: -175.589
Base-Backbone interact. energy: -0.266
local terms energy: -187.108824
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -34.091
flat angles C4'-P-C4' energy: -45.133
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -55.501
Dist. restrs. and SS energy: 6.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -534.127221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.127221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.419984 (E_RNA)
where:
Base-Base interactions energy: -384.013
where: short stacking energy: -160.583
Base-Backbone interact. energy: -0.308
local terms energy: -155.179167
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -33.406
flat angles P-C4'-P energy: -24.098
tors. eta vs tors. theta energy: -50.615
Dist. restrs. and SS energy: 5.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -490.017124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.017124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.648921 (E_RNA)
where:
Base-Base interactions energy: -324.280
where: short stacking energy: -143.831
Base-Backbone interact. energy: -0.149
local terms energy: -170.219475
where:
bonds (distance) C4'-P energy: -31.167
bonds (distance) P-C4' energy: -33.916
flat angles C4'-P-C4' energy: -34.944
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 4.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -414.222520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.222520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.052512 (E_RNA)
where:
Base-Base interactions energy: -270.050
where: short stacking energy: -107.028
Base-Backbone interact. energy: 0.288
local terms energy: -149.290447
where:
bonds (distance) C4'-P energy: -21.957
bonds (distance) P-C4' energy: -40.345
flat angles C4'-P-C4' energy: -33.843
flat angles P-C4'-P energy: -26.861
tors. eta vs tors. theta energy: -26.286
Dist. restrs. and SS energy: 4.830 (S_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: 352
Temperature: 1.200000
Total energy: -430.708379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.708379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.011144 (E_RNA)
where:
Base-Base interactions energy: -285.983
where: short stacking energy: -123.556
Base-Backbone interact. energy: -0.592
local terms energy: -153.875238
where:
bonds (distance) C4'-P energy: -27.011
bonds (distance) P-C4' energy: -37.655
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -32.652
Dist. restrs. and SS energy: 7.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -335.881161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.881161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.924187 (E_RNA)
where:
Base-Base interactions energy: -222.260
where: short stacking energy: -105.474
Base-Backbone interact. energy: -0.646
local terms energy: -118.018160
where:
bonds (distance) C4'-P energy: -27.188
bonds (distance) P-C4' energy: -20.943
flat angles C4'-P-C4' energy: -30.654
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -20.008
Dist. restrs. and SS energy: 5.043 (S_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: 352
Temperature: 1.300000
Total energy: -311.660786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.660786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.399396 (E_RNA)
where:
Base-Base interactions energy: -195.032
where: short stacking energy: -83.558
Base-Backbone interact. energy: 0.617
local terms energy: -123.983869
where:
bonds (distance) C4'-P energy: -22.389
bonds (distance) P-C4' energy: -36.195
flat angles C4'-P-C4' energy: -20.604
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -22.521
Dist. restrs. and SS energy: 6.739 (S_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: 352
Temperature: 1.350000
Total energy: -213.328883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.328883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.007524 (E_RNA)
where:
Base-Base interactions energy: -116.644
where: short stacking energy: -54.787
Base-Backbone interact. energy: -0.978
local terms energy: -101.386055
where:
bonds (distance) C4'-P energy: -30.462
bonds (distance) P-C4' energy: -35.213
flat angles C4'-P-C4' energy: -20.114
flat angles P-C4'-P energy: -13.787
tors. eta vs tors. theta energy: -1.810
Dist. restrs. and SS energy: 5.679 (S_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: 353
Temperature: 0.900000
Total energy: -588.527913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.527913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.045211 (E_RNA)
where:
Base-Base interactions energy: -404.445
where: short stacking energy: -183.881
Base-Backbone interact. energy: -0.707
local terms energy: -187.892977
where:
bonds (distance) C4'-P energy: -32.841
bonds (distance) P-C4' energy: -25.292
flat angles C4'-P-C4' energy: -40.908
flat angles P-C4'-P energy: -29.136
tors. eta vs tors. theta energy: -59.715
Dist. restrs. and SS energy: 4.517 (S_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: 353
Temperature: 0.950000
Total energy: -561.841634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.841634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.392951 (E_RNA)
where:
Base-Base interactions energy: -404.685
where: short stacking energy: -177.839
Base-Backbone interact. energy: -0.131
local terms energy: -167.180030
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -28.117
flat angles C4'-P-C4' energy: -36.278
flat angles P-C4'-P energy: -20.007
tors. eta vs tors. theta energy: -53.657
Dist. restrs. and SS energy: 6.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.603 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -559.671326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.671326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.520404 (E_RNA)
where:
Base-Base interactions energy: -386.642
where: short stacking energy: -172.148
Base-Backbone interact. energy: -0.628
local terms energy: -178.250658
where:
bonds (distance) C4'-P energy: -29.320
bonds (distance) P-C4' energy: -28.496
flat angles C4'-P-C4' energy: -38.205
flat angles P-C4'-P energy: -27.422
tors. eta vs tors. theta energy: -54.807
Dist. restrs. and SS energy: 5.849 (S_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: 353
Temperature: 1.050000
Total energy: -514.823345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.823345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.296359 (E_RNA)
where:
Base-Base interactions energy: -356.167
where: short stacking energy: -153.943
Base-Backbone interact. energy: 0.063
local terms energy: -164.192442
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -29.943
flat angles C4'-P-C4' energy: -38.465
flat angles P-C4'-P energy: -22.348
tors. eta vs tors. theta energy: -46.845
Dist. restrs. and SS energy: 5.473 (S_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: 353
Temperature: 1.100000
Total energy: -528.916285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.916285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.042888 (E_RNA)
where:
Base-Base interactions energy: -364.107
where: short stacking energy: -165.792
Base-Backbone interact. energy: 0.571
local terms energy: -172.643912
where:
bonds (distance) C4'-P energy: -31.596
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -35.439
flat angles P-C4'-P energy: -24.161
tors. eta vs tors. theta energy: -51.863
Dist. restrs. and SS energy: 6.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -422.958798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.958798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.672225 (E_RNA)
where:
Base-Base interactions energy: -282.664
where: short stacking energy: -124.014
Base-Backbone interact. energy: -0.459
local terms energy: -145.549208
where:
bonds (distance) C4'-P energy: -23.209
bonds (distance) P-C4' energy: -32.452
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -23.700
tors. eta vs tors. theta energy: -34.794
Dist. restrs. and SS energy: 5.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -435.623461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.623461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.252134 (E_RNA)
where:
Base-Base interactions energy: -294.237
where: short stacking energy: -127.127
Base-Backbone interact. energy: -0.199
local terms energy: -147.815544
where:
bonds (distance) C4'-P energy: -25.439
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -27.694
tors. eta vs tors. theta energy: -34.401
Dist. restrs. and SS energy: 6.629 (S_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: 353
Temperature: 1.250000
Total energy: -346.086690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.086690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.456764 (E_RNA)
where:
Base-Base interactions energy: -230.854
where: short stacking energy: -102.422
Base-Backbone interact. energy: -0.346
local terms energy: -122.256801
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -30.783
flat angles C4'-P-C4' energy: -19.010
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -24.028
Dist. restrs. and SS energy: 7.370 (S_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: 353
Temperature: 1.300000
Total energy: -349.317558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.317558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.089786 (E_RNA)
where:
Base-Base interactions energy: -236.932
where: short stacking energy: -91.175
Base-Backbone interact. energy: -1.505
local terms energy: -118.652431
where:
bonds (distance) C4'-P energy: -24.860
bonds (distance) P-C4' energy: -34.273
flat angles C4'-P-C4' energy: -23.022
flat angles P-C4'-P energy: -15.553
tors. eta vs tors. theta energy: -20.945
Dist. restrs. and SS energy: 7.772 (S_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: 353
Temperature: 1.350000
Total energy: -215.143839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.143839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.099305 (E_RNA)
where:
Base-Base interactions energy: -121.096
where: short stacking energy: -76.884
Base-Backbone interact. energy: 0.500
local terms energy: -104.503551
where:
bonds (distance) C4'-P energy: -27.342
bonds (distance) P-C4' energy: -21.134
flat angles C4'-P-C4' energy: -36.414
flat angles P-C4'-P energy: -13.067
tors. eta vs tors. theta energy: -6.547
Dist. restrs. and SS energy: 9.955 (S_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: 354
Temperature: 0.900000
Total energy: -558.907302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.907302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.423403 (E_RNA)
where:
Base-Base interactions energy: -381.634
where: short stacking energy: -165.081
Base-Backbone interact. energy: -0.252
local terms energy: -183.537808
where:
bonds (distance) C4'-P energy: -31.978
bonds (distance) P-C4' energy: -37.702
flat angles C4'-P-C4' energy: -35.897
flat angles P-C4'-P energy: -29.449
tors. eta vs tors. theta energy: -48.513
Dist. restrs. and SS energy: 6.516 (S_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: 354
Temperature: 0.950000
Total energy: -573.599723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.599723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.961733 (E_RNA)
where:
Base-Base interactions energy: -391.938
where: short stacking energy: -176.142
Base-Backbone interact. energy: -0.021
local terms energy: -187.329317
where:
bonds (distance) C4'-P energy: -35.111
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -39.270
flat angles P-C4'-P energy: -27.632
tors. eta vs tors. theta energy: -53.861
Dist. restrs. and SS energy: 5.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -551.096808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.096808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.568761 (E_RNA)
where:
Base-Base interactions energy: -384.804
where: short stacking energy: -171.749
Base-Backbone interact. energy: -1.422
local terms energy: -170.342777
where:
bonds (distance) C4'-P energy: -31.918
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -36.377
flat angles P-C4'-P energy: -22.889
tors. eta vs tors. theta energy: -54.325
Dist. restrs. and SS energy: 5.472 (S_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: 354
Temperature: 1.050000
Total energy: -511.078116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.078116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.418884 (E_RNA)
where:
Base-Base interactions energy: -347.844
where: short stacking energy: -153.441
Base-Backbone interact. energy: 0.959
local terms energy: -169.533891
where:
bonds (distance) C4'-P energy: -35.694
bonds (distance) P-C4' energy: -30.820
flat angles C4'-P-C4' energy: -38.601
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 5.341 (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: 6
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -506.746204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.746204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.840733 (E_RNA)
where:
Base-Base interactions energy: -347.715
where: short stacking energy: -158.979
Base-Backbone interact. energy: 0.977
local terms energy: -167.428535
where:
bonds (distance) C4'-P energy: -32.752
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -37.684
flat angles P-C4'-P energy: -17.429
tors. eta vs tors. theta energy: -48.014
Dist. restrs. and SS energy: 7.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -415.726068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.726068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.116476 (E_RNA)
where:
Base-Base interactions energy: -276.072
where: short stacking energy: -131.574
Base-Backbone interact. energy: -0.791
local terms energy: -144.253491
where:
bonds (distance) C4'-P energy: -31.895
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -28.699
flat angles P-C4'-P energy: -21.125
tors. eta vs tors. theta energy: -31.119
Dist. restrs. and SS energy: 5.390 (S_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: 354
Temperature: 1.200000
Total energy: -431.564383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.564383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.650981 (E_RNA)
where:
Base-Base interactions energy: -280.355
where: short stacking energy: -132.974
Base-Backbone interact. energy: -0.789
local terms energy: -157.506892
where:
bonds (distance) C4'-P energy: -31.327
bonds (distance) P-C4' energy: -36.695
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -18.833
tors. eta vs tors. theta energy: -39.475
Dist. restrs. and SS energy: 7.087 (S_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: 354
Temperature: 1.250000
Total energy: -304.930702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.930702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.352063 (E_RNA)
where:
Base-Base interactions energy: -194.071
where: short stacking energy: -83.146
Base-Backbone interact. energy: -0.903
local terms energy: -117.378499
where:
bonds (distance) C4'-P energy: -34.707
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -25.193
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -11.549
Dist. restrs. and SS energy: 7.421 (S_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: 354
Temperature: 1.300000
Total energy: -358.064032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.064032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.185390 (E_RNA)
where:
Base-Base interactions energy: -228.841
where: short stacking energy: -108.030
Base-Backbone interact. energy: -0.455
local terms energy: -133.889602
where:
bonds (distance) C4'-P energy: -23.738
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -30.044
flat angles P-C4'-P energy: -20.821
tors. eta vs tors. theta energy: -30.268
Dist. restrs. and SS energy: 5.121 (S_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: 354
Temperature: 1.350000
Total energy: -201.123363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.123363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.260224 (E_RNA)
where:
Base-Base interactions energy: -103.553
where: short stacking energy: -50.479
Base-Backbone interact. energy: 1.063
local terms energy: -105.770396
where:
bonds (distance) C4'-P energy: -23.951
bonds (distance) P-C4' energy: -32.607
flat angles C4'-P-C4' energy: -26.085
flat angles P-C4'-P energy: -12.886
tors. eta vs tors. theta energy: -10.241
Dist. restrs. and SS energy: 7.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -572.823731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.823731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.365236 (E_RNA)
where:
Base-Base interactions energy: -394.215
where: short stacking energy: -179.002
Base-Backbone interact. energy: -0.235
local terms energy: -184.980182
where:
bonds (distance) C4'-P energy: -29.582
bonds (distance) P-C4' energy: -32.250
flat angles C4'-P-C4' energy: -39.775
flat angles P-C4'-P energy: -27.920
tors. eta vs tors. theta energy: -55.453
Dist. restrs. and SS energy: 6.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -548.579077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.579077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.227679 (E_RNA)
where:
Base-Base interactions energy: -380.906
where: short stacking energy: -163.229
Base-Backbone interact. energy: -0.048
local terms energy: -173.273322
where:
bonds (distance) C4'-P energy: -34.479
bonds (distance) P-C4' energy: -33.905
flat angles C4'-P-C4' energy: -34.584
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -47.021
Dist. restrs. and SS energy: 5.649 (S_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: 355
Temperature: 1.000000
Total energy: -541.315512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.315512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.889572 (E_RNA)
where:
Base-Base interactions energy: -383.987
where: short stacking energy: -158.353
Base-Backbone interact. energy: -0.144
local terms energy: -164.757839
where:
bonds (distance) C4'-P energy: -27.736
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -33.488
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -52.159
Dist. restrs. and SS energy: 6.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -543.073126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.073126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.524314 (E_RNA)
where:
Base-Base interactions energy: -361.685
where: short stacking energy: -169.572
Base-Backbone interact. energy: -1.183
local terms energy: -185.657178
where:
bonds (distance) C4'-P energy: -31.673
bonds (distance) P-C4' energy: -35.992
flat angles C4'-P-C4' energy: -38.276
flat angles P-C4'-P energy: -28.564
tors. eta vs tors. theta energy: -51.152
Dist. restrs. and SS energy: 5.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -505.671167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.671167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.255552 (E_RNA)
where:
Base-Base interactions energy: -338.323
where: short stacking energy: -139.928
Base-Backbone interact. energy: -0.187
local terms energy: -172.745690
where:
bonds (distance) C4'-P energy: -32.447
bonds (distance) P-C4' energy: -33.055
flat angles C4'-P-C4' energy: -37.683
flat angles P-C4'-P energy: -21.588
tors. eta vs tors. theta energy: -47.974
Dist. restrs. and SS energy: 5.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -450.821730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.821730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.385035 (E_RNA)
where:
Base-Base interactions energy: -303.284
where: short stacking energy: -147.271
Base-Backbone interact. energy: 0.168
local terms energy: -153.268403
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -38.413
Dist. restrs. and SS energy: 5.563 (S_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: 355
Temperature: 1.200000
Total energy: -402.579649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.579649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.959511 (E_RNA)
where:
Base-Base interactions energy: -265.991
where: short stacking energy: -115.155
Base-Backbone interact. energy: -0.552
local terms energy: -141.416346
where:
bonds (distance) C4'-P energy: -20.711
bonds (distance) P-C4' energy: -27.719
flat angles C4'-P-C4' energy: -34.456
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -35.897
Dist. restrs. and SS energy: 5.380 (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: 355
Temperature: 1.250000
Total energy: -410.719932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.719932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.250838 (E_RNA)
where:
Base-Base interactions energy: -256.139
where: short stacking energy: -112.301
Base-Backbone interact. energy: -0.697
local terms energy: -159.414588
where:
bonds (distance) C4'-P energy: -38.689
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -37.442
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -29.229
Dist. restrs. and SS energy: 5.531 (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: 5
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -312.576818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.576818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.450268 (E_RNA)
where:
Base-Base interactions energy: -197.057
where: short stacking energy: -86.052
Base-Backbone interact. energy: -0.582
local terms energy: -120.811464
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -24.657
flat angles C4'-P-C4' energy: -31.954
flat angles P-C4'-P energy: -19.879
tors. eta vs tors. theta energy: -16.404
Dist. restrs. and SS energy: 5.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -149.433968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.433968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.136164 (E_RNA)
where:
Base-Base interactions energy: -46.890
where: short stacking energy: -30.846
Base-Backbone interact. energy: 0.642
local terms energy: -112.887836
where:
bonds (distance) C4'-P energy: -30.168
bonds (distance) P-C4' energy: -38.632
flat angles C4'-P-C4' energy: -25.596
flat angles P-C4'-P energy: -21.046
tors. eta vs tors. theta energy: 2.554
Dist. restrs. and SS energy: 9.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -575.052456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.052456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.384354 (E_RNA)
where:
Base-Base interactions energy: -386.610
where: short stacking energy: -180.146
Base-Backbone interact. energy: -0.405
local terms energy: -194.512919
where:
bonds (distance) C4'-P energy: -32.907
bonds (distance) P-C4' energy: -35.888
flat angles C4'-P-C4' energy: -39.907
flat angles P-C4'-P energy: -31.017
tors. eta vs tors. theta energy: -54.793
Dist. restrs. and SS energy: 6.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -547.306566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.306566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.541458 (E_RNA)
where:
Base-Base interactions energy: -381.276
where: short stacking energy: -174.134
Base-Backbone interact. energy: -0.192
local terms energy: -171.073929
where:
bonds (distance) C4'-P energy: -24.791
bonds (distance) P-C4' energy: -34.733
flat angles C4'-P-C4' energy: -37.043
flat angles P-C4'-P energy: -23.333
tors. eta vs tors. theta energy: -51.174
Dist. restrs. and SS energy: 5.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -553.964939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.964939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.179072 (E_RNA)
where:
Base-Base interactions energy: -379.402
where: short stacking energy: -172.155
Base-Backbone interact. energy: -0.003
local terms energy: -179.850319
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -38.572
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -28.348
tors. eta vs tors. theta energy: -51.731
Dist. restrs. and SS energy: 5.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -523.927450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.927450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.099419 (E_RNA)
where:
Base-Base interactions energy: -357.628
where: short stacking energy: -165.414
Base-Backbone interact. energy: -0.098
local terms energy: -173.759942
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -34.645
flat angles C4'-P-C4' energy: -37.254
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -50.248
Dist. restrs. and SS energy: 7.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -499.547526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.547526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.697618 (E_RNA)
where:
Base-Base interactions energy: -345.407
where: short stacking energy: -157.480
Base-Backbone interact. energy: -0.248
local terms energy: -160.042224
where:
bonds (distance) C4'-P energy: -22.323
bonds (distance) P-C4' energy: -34.028
flat angles C4'-P-C4' energy: -32.833
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -48.008
Dist. restrs. and SS energy: 6.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -405.967871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.967871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.573053 (E_RNA)
where:
Base-Base interactions energy: -274.979
where: short stacking energy: -110.556
Base-Backbone interact. energy: -0.901
local terms energy: -136.692840
where:
bonds (distance) C4'-P energy: -18.571
bonds (distance) P-C4' energy: -32.583
flat angles C4'-P-C4' energy: -33.535
flat angles P-C4'-P energy: -18.757
tors. eta vs tors. theta energy: -33.247
Dist. restrs. and SS energy: 6.605 (S_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: 356
Temperature: 1.200000
Total energy: -370.717232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.717232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.485134 (E_RNA)
where:
Base-Base interactions energy: -244.116
where: short stacking energy: -120.856
Base-Backbone interact. energy: -0.336
local terms energy: -134.032868
where:
bonds (distance) C4'-P energy: -24.157
bonds (distance) P-C4' energy: -23.657
flat angles C4'-P-C4' energy: -25.262
flat angles P-C4'-P energy: -27.296
tors. eta vs tors. theta energy: -33.661
Dist. restrs. and SS energy: 7.768 (S_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: 356
Temperature: 1.250000
Total energy: -363.929907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.929907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.255043 (E_RNA)
where:
Base-Base interactions energy: -246.979
where: short stacking energy: -101.736
Base-Backbone interact. energy: -0.820
local terms energy: -121.455628
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -24.391
flat angles C4'-P-C4' energy: -27.570
flat angles P-C4'-P energy: -14.715
tors. eta vs tors. theta energy: -28.073
Dist. restrs. and SS energy: 5.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -290.139863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.139863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.194635 (E_RNA)
where:
Base-Base interactions energy: -182.865
where: short stacking energy: -78.093
Base-Backbone interact. energy: -1.337
local terms energy: -118.992027
where:
bonds (distance) C4'-P energy: -22.740
bonds (distance) P-C4' energy: -31.696
flat angles C4'-P-C4' energy: -26.222
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -17.176
Dist. restrs. and SS energy: 13.055 (S_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: 356
Temperature: 1.350000
Total energy: -220.077891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.077891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.525991 (E_RNA)
where:
Base-Base interactions energy: -122.899
where: short stacking energy: -52.486
Base-Backbone interact. energy: -0.149
local terms energy: -103.478036
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -29.348
flat angles C4'-P-C4' energy: -26.596
flat angles P-C4'-P energy: -13.529
tors. eta vs tors. theta energy: -9.773
Dist. restrs. and SS energy: 6.448 (S_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: 357
Temperature: 0.900000
Total energy: -568.419168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.419168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.026548 (E_RNA)
where:
Base-Base interactions energy: -381.673
where: short stacking energy: -165.867
Base-Backbone interact. energy: -0.259
local terms energy: -193.094883
where:
bonds (distance) C4'-P energy: -35.987
bonds (distance) P-C4' energy: -38.593
flat angles C4'-P-C4' energy: -35.792
flat angles P-C4'-P energy: -27.738
tors. eta vs tors. theta energy: -54.985
Dist. restrs. and SS energy: 6.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -544.432174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.432174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.845663 (E_RNA)
where:
Base-Base interactions energy: -377.103
where: short stacking energy: -155.848
Base-Backbone interact. energy: -0.161
local terms energy: -173.581408
where:
bonds (distance) C4'-P energy: -39.285
bonds (distance) P-C4' energy: -31.198
flat angles C4'-P-C4' energy: -38.212
flat angles P-C4'-P energy: -17.379
tors. eta vs tors. theta energy: -47.508
Dist. restrs. and SS energy: 6.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -538.084430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.084430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.210292 (E_RNA)
where:
Base-Base interactions energy: -374.121
where: short stacking energy: -166.960
Base-Backbone interact. energy: -0.025
local terms energy: -171.064460
where:
bonds (distance) C4'-P energy: -36.018
bonds (distance) P-C4' energy: -26.800
flat angles C4'-P-C4' energy: -34.923
flat angles P-C4'-P energy: -22.550
tors. eta vs tors. theta energy: -50.772
Dist. restrs. and SS energy: 7.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -511.784917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.784917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.162051 (E_RNA)
where:
Base-Base interactions energy: -343.688
where: short stacking energy: -152.377
Base-Backbone interact. energy: -0.867
local terms energy: -173.606563
where:
bonds (distance) C4'-P energy: -28.686
bonds (distance) P-C4' energy: -33.970
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -28.833
tors. eta vs tors. theta energy: -48.361
Dist. restrs. and SS energy: 6.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -510.248967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.248967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.278116 (E_RNA)
where:
Base-Base interactions energy: -340.136
where: short stacking energy: -156.252
Base-Backbone interact. energy: -0.008
local terms energy: -175.612191
where:
bonds (distance) C4'-P energy: -30.727
bonds (distance) P-C4' energy: -33.096
flat angles C4'-P-C4' energy: -36.132
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -51.062
Dist. restrs. and SS energy: 5.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -427.568950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.568950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.909725 (E_RNA)
where:
Base-Base interactions energy: -278.429
where: short stacking energy: -120.695
Base-Backbone interact. energy: -0.263
local terms energy: -155.217508
where:
bonds (distance) C4'-P energy: -30.230
bonds (distance) P-C4' energy: -30.576
flat angles C4'-P-C4' energy: -35.430
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -35.355
Dist. restrs. and SS energy: 6.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -369.190760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.190760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.856962 (E_RNA)
where:
Base-Base interactions energy: -236.857
where: short stacking energy: -111.824
Base-Backbone interact. energy: -1.107
local terms energy: -137.893503
where:
bonds (distance) C4'-P energy: -31.380
bonds (distance) P-C4' energy: -31.021
flat angles C4'-P-C4' energy: -25.896
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -26.802
Dist. restrs. and SS energy: 6.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -360.094560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.094560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.587166 (E_RNA)
where:
Base-Base interactions energy: -231.423
where: short stacking energy: -104.388
Base-Backbone interact. energy: 0.697
local terms energy: -138.861067
where:
bonds (distance) C4'-P energy: -32.776
bonds (distance) P-C4' energy: -32.846
flat angles C4'-P-C4' energy: -25.064
flat angles P-C4'-P energy: -13.679
tors. eta vs tors. theta energy: -34.495
Dist. restrs. and SS energy: 9.493 (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: 5
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -296.331074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.331074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.908480 (E_RNA)
where:
Base-Base interactions energy: -190.845
where: short stacking energy: -83.563
Base-Backbone interact. energy: -0.523
local terms energy: -110.540633
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -23.884
flat angles P-C4'-P energy: -14.570
tors. eta vs tors. theta energy: -13.235
Dist. restrs. and SS energy: 5.577 (S_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: 357
Temperature: 1.350000
Total energy: -265.744322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.744322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.988088 (E_RNA)
where:
Base-Base interactions energy: -151.118
where: short stacking energy: -69.760
Base-Backbone interact. energy: 1.988
local terms energy: -120.857450
where:
bonds (distance) C4'-P energy: -26.253
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -18.378
tors. eta vs tors. theta energy: -18.288
Dist. restrs. and SS energy: 4.244 (S_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: 358
Temperature: 0.900000
Total energy: -578.439239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.439239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.147520 (E_RNA)
where:
Base-Base interactions energy: -393.436
where: short stacking energy: -184.931
Base-Backbone interact. energy: -1.207
local terms energy: -189.504613
where:
bonds (distance) C4'-P energy: -31.595
bonds (distance) P-C4' energy: -35.003
flat angles C4'-P-C4' energy: -39.195
flat angles P-C4'-P energy: -27.713
tors. eta vs tors. theta energy: -55.999
Dist. restrs. and SS energy: 5.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -535.592397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.592397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.221178 (E_RNA)
where:
Base-Base interactions energy: -380.247
where: short stacking energy: -167.059
Base-Backbone interact. energy: -0.828
local terms energy: -161.471236
where:
bonds (distance) C4'-P energy: -35.538
bonds (distance) P-C4' energy: -25.270
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -22.269
tors. eta vs tors. theta energy: -49.006
Dist. restrs. and SS energy: 6.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -511.735106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.735106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.697758 (E_RNA)
where:
Base-Base interactions energy: -349.267
where: short stacking energy: -153.535
Base-Backbone interact. energy: -0.375
local terms energy: -168.055937
where:
bonds (distance) C4'-P energy: -25.122
bonds (distance) P-C4' energy: -39.561
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -28.869
tors. eta vs tors. theta energy: -42.358
Dist. restrs. and SS energy: 5.963 (S_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: 358
Temperature: 1.050000
Total energy: -538.423737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.423737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.692799 (E_RNA)
where:
Base-Base interactions energy: -369.898
where: short stacking energy: -164.816
Base-Backbone interact. energy: 0.057
local terms energy: -176.851847
where:
bonds (distance) C4'-P energy: -31.067
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -37.039
flat angles P-C4'-P energy: -25.285
tors. eta vs tors. theta energy: -54.935
Dist. restrs. and SS energy: 8.269 (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: 4
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -513.265646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.265646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.911958 (E_RNA)
where:
Base-Base interactions energy: -354.638
where: short stacking energy: -150.453
Base-Backbone interact. energy: -0.141
local terms energy: -165.133065
where:
bonds (distance) C4'-P energy: -38.230
bonds (distance) P-C4' energy: -33.337
flat angles C4'-P-C4' energy: -34.041
flat angles P-C4'-P energy: -11.436
tors. eta vs tors. theta energy: -48.089
Dist. restrs. and SS energy: 6.646 (S_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: 358
Temperature: 1.150000
Total energy: -447.400748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.400748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.890416 (E_RNA)
where:
Base-Base interactions energy: -314.247
where: short stacking energy: -129.089
Base-Backbone interact. energy: 1.101
local terms energy: -140.744818
where:
bonds (distance) C4'-P energy: -26.511
bonds (distance) P-C4' energy: -31.162
flat angles C4'-P-C4' energy: -27.505
flat angles P-C4'-P energy: -19.286
tors. eta vs tors. theta energy: -36.281
Dist. restrs. and SS energy: 6.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -347.088667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.088667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.423509 (E_RNA)
where:
Base-Base interactions energy: -227.883
where: short stacking energy: -113.527
Base-Backbone interact. energy: 0.016
local terms energy: -127.556445
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -32.009
flat angles C4'-P-C4' energy: -26.485
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -27.757
Dist. restrs. and SS energy: 8.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -400.093769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.093769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.938432 (E_RNA)
where:
Base-Base interactions energy: -256.771
where: short stacking energy: -112.491
Base-Backbone interact. energy: 1.413
local terms energy: -151.758958
where:
bonds (distance) C4'-P energy: -36.383
bonds (distance) P-C4' energy: -29.718
flat angles C4'-P-C4' energy: -28.415
flat angles P-C4'-P energy: -19.548
tors. eta vs tors. theta energy: -37.695
Dist. restrs. and SS energy: 6.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -312.416328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.416328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.009028 (E_RNA)
where:
Base-Base interactions energy: -185.453
where: short stacking energy: -95.130
Base-Backbone interact. energy: -0.598
local terms energy: -130.957581
where:
bonds (distance) C4'-P energy: -31.147
bonds (distance) P-C4' energy: -32.466
flat angles C4'-P-C4' energy: -29.792
flat angles P-C4'-P energy: -19.331
tors. eta vs tors. theta energy: -18.222
Dist. restrs. and SS energy: 4.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -267.889584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.889584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.448233 (E_RNA)
where:
Base-Base interactions energy: -171.110
where: short stacking energy: -66.949
Base-Backbone interact. energy: -0.697
local terms energy: -104.641091
where:
bonds (distance) C4'-P energy: -22.476
bonds (distance) P-C4' energy: -37.257
flat angles C4'-P-C4' energy: -22.501
flat angles P-C4'-P energy: -7.918
tors. eta vs tors. theta energy: -14.489
Dist. restrs. and SS energy: 8.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -589.013022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.013022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.956971 (E_RNA)
where:
Base-Base interactions energy: -407.519
where: short stacking energy: -183.184
Base-Backbone interact. energy: -0.637
local terms energy: -186.099162
where:
bonds (distance) C4'-P energy: -36.420
bonds (distance) P-C4' energy: -29.784
flat angles C4'-P-C4' energy: -37.276
flat angles P-C4'-P energy: -24.924
tors. eta vs tors. theta energy: -57.696
Dist. restrs. and SS energy: 4.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -516.549817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.549817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.253427 (E_RNA)
where:
Base-Base interactions energy: -358.687
where: short stacking energy: -149.502
Base-Backbone interact. energy: -0.957
local terms energy: -162.609880
where:
bonds (distance) C4'-P energy: -29.393
bonds (distance) P-C4' energy: -34.317
flat angles C4'-P-C4' energy: -29.563
flat angles P-C4'-P energy: -25.923
tors. eta vs tors. theta energy: -43.414
Dist. restrs. and SS energy: 5.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -528.569658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.569658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.100932 (E_RNA)
where:
Base-Base interactions energy: -366.657
where: short stacking energy: -167.745
Base-Backbone interact. energy: -0.112
local terms energy: -169.198296
where:
bonds (distance) C4'-P energy: -26.303
bonds (distance) P-C4' energy: -33.530
flat angles C4'-P-C4' energy: -38.185
flat angles P-C4'-P energy: -24.379
tors. eta vs tors. theta energy: -46.801
Dist. restrs. and SS energy: 6.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -550.017361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.017361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.001267 (E_RNA)
where:
Base-Base interactions energy: -367.724
where: short stacking energy: -154.608
Base-Backbone interact. energy: -0.225
local terms energy: -188.052319
where:
bonds (distance) C4'-P energy: -30.223
bonds (distance) P-C4' energy: -34.160
flat angles C4'-P-C4' energy: -42.452
flat angles P-C4'-P energy: -28.522
tors. eta vs tors. theta energy: -52.695
Dist. restrs. and SS energy: 5.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -525.158606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.158606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.316462 (E_RNA)
where:
Base-Base interactions energy: -359.214
where: short stacking energy: -153.809
Base-Backbone interact. energy: -0.149
local terms energy: -172.550266
where:
bonds (distance) C4'-P energy: -24.502
bonds (distance) P-C4' energy: -28.166
flat angles C4'-P-C4' energy: -37.860
flat angles P-C4'-P energy: -30.401
tors. eta vs tors. theta energy: -51.621
Dist. restrs. and SS energy: 6.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -443.873496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.873496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.131402 (E_RNA)
where:
Base-Base interactions energy: -301.325
where: short stacking energy: -108.744
Base-Backbone interact. energy: -0.402
local terms energy: -149.403939
where:
bonds (distance) C4'-P energy: -34.410
bonds (distance) P-C4' energy: -31.862
flat angles C4'-P-C4' energy: -38.290
flat angles P-C4'-P energy: -13.001
tors. eta vs tors. theta energy: -31.840
Dist. restrs. and SS energy: 7.258 (S_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: 359
Temperature: 1.200000
Total energy: -383.812657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.812657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.628459 (E_RNA)
where:
Base-Base interactions energy: -250.455
where: short stacking energy: -116.257
Base-Backbone interact. energy: -0.292
local terms energy: -140.881862
where:
bonds (distance) C4'-P energy: -28.737
bonds (distance) P-C4' energy: -33.635
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -16.241
tors. eta vs tors. theta energy: -32.260
Dist. restrs. and SS energy: 7.816 (S_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: 359
Temperature: 1.250000
Total energy: -403.097992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.097992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.434864 (E_RNA)
where:
Base-Base interactions energy: -269.717
where: short stacking energy: -120.329
Base-Backbone interact. energy: -0.202
local terms energy: -138.516399
where:
bonds (distance) C4'-P energy: -26.498
bonds (distance) P-C4' energy: -29.758
flat angles C4'-P-C4' energy: -27.265
flat angles P-C4'-P energy: -24.032
tors. eta vs tors. theta energy: -30.963
Dist. restrs. and SS energy: 5.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -299.579965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.579965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.853933 (E_RNA)
where:
Base-Base interactions energy: -170.909
where: short stacking energy: -84.078
Base-Backbone interact. energy: -0.474
local terms energy: -133.471664
where:
bonds (distance) C4'-P energy: -28.648
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -22.569
flat angles P-C4'-P energy: -24.171
tors. eta vs tors. theta energy: -28.563
Dist. restrs. and SS energy: 5.274 (S_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: 359
Temperature: 1.350000
Total energy: -274.188001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.188001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.511705 (E_RNA)
where:
Base-Base interactions energy: -181.488
where: short stacking energy: -65.069
Base-Backbone interact. energy: -0.841
local terms energy: -101.182213
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -30.551
flat angles C4'-P-C4' energy: -27.797
flat angles P-C4'-P energy: -8.682
tors. eta vs tors. theta energy: -7.823
Dist. restrs. and SS energy: 9.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -587.278154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.278154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.784489 (E_RNA)
where:
Base-Base interactions energy: -392.563
where: short stacking energy: -170.614
Base-Backbone interact. energy: -0.490
local terms energy: -199.731324
where:
bonds (distance) C4'-P energy: -34.201
bonds (distance) P-C4' energy: -39.727
flat angles C4'-P-C4' energy: -39.040
flat angles P-C4'-P energy: -26.723
tors. eta vs tors. theta energy: -60.041
Dist. restrs. and SS energy: 5.506 (S_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: 360
Temperature: 0.950000
Total energy: -536.217611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.217611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.118174 (E_RNA)
where:
Base-Base interactions energy: -360.394
where: short stacking energy: -154.244
Base-Backbone interact. energy: -0.710
local terms energy: -185.408879
where:
bonds (distance) C4'-P energy: -37.960
bonds (distance) P-C4' energy: -31.490
flat angles C4'-P-C4' energy: -35.851
flat angles P-C4'-P energy: -28.035
tors. eta vs tors. theta energy: -52.073
Dist. restrs. and SS energy: 5.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.395 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -546.275677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.275677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.363850 (E_RNA)
where:
Base-Base interactions energy: -373.114
where: short stacking energy: -169.715
Base-Backbone interact. energy: 0.238
local terms energy: -179.487360
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -35.992
flat angles C4'-P-C4' energy: -37.422
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -56.974
Dist. restrs. and SS energy: 6.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -519.512316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.512316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.786148 (E_RNA)
where:
Base-Base interactions energy: -359.789
where: short stacking energy: -154.166
Base-Backbone interact. energy: -0.548
local terms energy: -166.449442
where:
bonds (distance) C4'-P energy: -29.803
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -27.759
tors. eta vs tors. theta energy: -45.908
Dist. restrs. and SS energy: 7.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -516.471493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.471493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.829211 (E_RNA)
where:
Base-Base interactions energy: -362.680
where: short stacking energy: -159.771
Base-Backbone interact. energy: -0.175
local terms energy: -160.470943
where:
bonds (distance) C4'-P energy: -32.954
bonds (distance) P-C4' energy: -23.924
flat angles C4'-P-C4' energy: -27.165
flat angles P-C4'-P energy: -24.355
tors. eta vs tors. theta energy: -52.073
Dist. restrs. and SS energy: 6.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -450.912659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.912659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.153138 (E_RNA)
where:
Base-Base interactions energy: -310.152
where: short stacking energy: -120.904
Base-Backbone interact. energy: -0.369
local terms energy: -146.632713
where:
bonds (distance) C4'-P energy: -24.121
bonds (distance) P-C4' energy: -32.819
flat angles C4'-P-C4' energy: -32.183
flat angles P-C4'-P energy: -26.202
tors. eta vs tors. theta energy: -31.307
Dist. restrs. and SS energy: 6.240 (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: 360
Temperature: 1.200000
Total energy: -377.153116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.153116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.236746 (E_RNA)
where:
Base-Base interactions energy: -242.195
where: short stacking energy: -99.294
Base-Backbone interact. energy: 2.141
local terms energy: -143.182333
where:
bonds (distance) C4'-P energy: -32.456
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -29.495
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -29.678
Dist. restrs. and SS energy: 6.084 (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: 9
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -401.112806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.112806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.264336 (E_RNA)
where:
Base-Base interactions energy: -258.980
where: short stacking energy: -118.690
Base-Backbone interact. energy: -0.541
local terms energy: -148.743390
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -32.569
flat angles C4'-P-C4' energy: -35.482
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -29.933
Dist. restrs. and SS energy: 7.152 (S_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: 360
Temperature: 1.300000
Total energy: -294.669632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.669632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.378659 (E_RNA)
where:
Base-Base interactions energy: -184.884
where: short stacking energy: -93.297
Base-Backbone interact. energy: -0.937
local terms energy: -114.558094
where:
bonds (distance) C4'-P energy: -33.882
bonds (distance) P-C4' energy: -24.828
flat angles C4'-P-C4' energy: -25.118
flat angles P-C4'-P energy: -9.046
tors. eta vs tors. theta energy: -21.683
Dist. restrs. and SS energy: 5.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -233.063612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.063612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.593889 (E_RNA)
where:
Base-Base interactions energy: -153.927
where: short stacking energy: -64.098
Base-Backbone interact. energy: -0.097
local terms energy: -87.569989
where:
bonds (distance) C4'-P energy: -17.135
bonds (distance) P-C4' energy: -34.975
flat angles C4'-P-C4' energy: -17.117
flat angles P-C4'-P energy: -11.030
tors. eta vs tors. theta energy: -7.312
Dist. restrs. and SS energy: 8.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -595.227353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.227353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.916536 (E_RNA)
where:
Base-Base interactions energy: -411.538
where: short stacking energy: -181.931
Base-Backbone interact. energy: -0.007
local terms energy: -190.435488
where:
bonds (distance) C4'-P energy: -37.877
bonds (distance) P-C4' energy: -32.620
flat angles C4'-P-C4' energy: -37.345
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -59.165
Dist. restrs. and SS energy: 6.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -578.326915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.326915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.217286 (E_RNA)
where:
Base-Base interactions energy: -404.541
where: short stacking energy: -175.356
Base-Backbone interact. energy: -0.213
local terms energy: -179.462925
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -35.761
flat angles P-C4'-P energy: -29.222
tors. eta vs tors. theta energy: -54.764
Dist. restrs. and SS energy: 5.890 (S_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: 361
Temperature: 1.000000
Total energy: -522.832380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.832380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.282120 (E_RNA)
where:
Base-Base interactions energy: -356.133
where: short stacking energy: -166.914
Base-Backbone interact. energy: -0.096
local terms energy: -173.413807
where:
bonds (distance) C4'-P energy: -19.808
bonds (distance) P-C4' energy: -30.780
flat angles C4'-P-C4' energy: -38.077
flat angles P-C4'-P energy: -28.815
tors. eta vs tors. theta energy: -55.934
Dist. restrs. and SS energy: 6.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -513.788158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.788158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.865794 (E_RNA)
where:
Base-Base interactions energy: -354.491
where: short stacking energy: -157.288
Base-Backbone interact. energy: 0.254
local terms energy: -167.078599
where:
bonds (distance) C4'-P energy: -25.976
bonds (distance) P-C4' energy: -34.291
flat angles C4'-P-C4' energy: -32.221
flat angles P-C4'-P energy: -26.639
tors. eta vs tors. theta energy: -47.952
Dist. restrs. and SS energy: 7.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -520.909587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.909587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.866072 (E_RNA)
where:
Base-Base interactions energy: -355.454
where: short stacking energy: -161.137
Base-Backbone interact. energy: -0.178
local terms energy: -171.552476
where:
bonds (distance) C4'-P energy: -28.656
bonds (distance) P-C4' energy: -31.375
flat angles C4'-P-C4' energy: -35.673
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -53.115
Dist. restrs. and SS energy: 5.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -416.232084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.232084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.703623 (E_RNA)
where:
Base-Base interactions energy: -278.882
where: short stacking energy: -119.661
Base-Backbone interact. energy: -0.187
local terms energy: -142.634514
where:
bonds (distance) C4'-P energy: -30.292
bonds (distance) P-C4' energy: -35.408
flat angles C4'-P-C4' energy: -20.016
flat angles P-C4'-P energy: -24.258
tors. eta vs tors. theta energy: -32.661
Dist. restrs. and SS energy: 5.472 (S_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: 361
Temperature: 1.200000
Total energy: -368.549008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.549008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.189132 (E_RNA)
where:
Base-Base interactions energy: -239.956
where: short stacking energy: -87.279
Base-Backbone interact. energy: -0.498
local terms energy: -133.735308
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -28.091
flat angles C4'-P-C4' energy: -33.927
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -20.750
Dist. restrs. and SS energy: 5.640 (S_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: 361
Temperature: 1.250000
Total energy: -387.795911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.795911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.206810 (E_RNA)
where:
Base-Base interactions energy: -254.534
where: short stacking energy: -128.991
Base-Backbone interact. energy: -0.791
local terms energy: -137.154972
where:
bonds (distance) C4'-P energy: -21.555
bonds (distance) P-C4' energy: -27.950
flat angles C4'-P-C4' energy: -27.650
flat angles P-C4'-P energy: -28.018
tors. eta vs tors. theta energy: -31.982
Dist. restrs. and SS energy: 4.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -287.212429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.212429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.279621 (E_RNA)
where:
Base-Base interactions energy: -165.267
where: short stacking energy: -82.207
Base-Backbone interact. energy: -0.306
local terms energy: -125.707071
where:
bonds (distance) C4'-P energy: -28.972
bonds (distance) P-C4' energy: -30.473
flat angles C4'-P-C4' energy: -26.167
flat angles P-C4'-P energy: -19.368
tors. eta vs tors. theta energy: -20.726
Dist. restrs. and SS energy: 4.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -226.610071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.610071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.821073 (E_RNA)
where:
Base-Base interactions energy: -132.844
where: short stacking energy: -69.229
Base-Backbone interact. energy: -0.203
local terms energy: -99.774223
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -27.246
flat angles C4'-P-C4' energy: -19.724
flat angles P-C4'-P energy: -14.193
tors. eta vs tors. theta energy: -16.280
Dist. restrs. and SS energy: 6.211 (S_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: 362
Temperature: 0.900000
Total energy: -583.668047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.668047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.337894 (E_RNA)
where:
Base-Base interactions energy: -409.519
where: short stacking energy: -165.086
Base-Backbone interact. energy: -0.579
local terms energy: -180.321161
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -39.946
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -28.082
tors. eta vs tors. theta energy: -54.427
Dist. restrs. and SS energy: 6.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -574.296245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.296245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.991189 (E_RNA)
where:
Base-Base interactions energy: -401.891
where: short stacking energy: -168.344
Base-Backbone interact. energy: -0.350
local terms energy: -178.850963
where:
bonds (distance) C4'-P energy: -35.538
bonds (distance) P-C4' energy: -34.029
flat angles C4'-P-C4' energy: -31.595
flat angles P-C4'-P energy: -26.922
tors. eta vs tors. theta energy: -50.767
Dist. restrs. and SS energy: 5.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -513.424718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.424718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.294030 (E_RNA)
where:
Base-Base interactions energy: -352.577
where: short stacking energy: -153.702
Base-Backbone interact. energy: -0.135
local terms energy: -166.581660
where:
bonds (distance) C4'-P energy: -29.207
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -35.759
flat angles P-C4'-P energy: -27.092
tors. eta vs tors. theta energy: -46.572
Dist. restrs. and SS energy: 5.869 (S_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: 362
Temperature: 1.050000
Total energy: -526.637944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.637944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.112682 (E_RNA)
where:
Base-Base interactions energy: -353.629
where: short stacking energy: -156.885
Base-Backbone interact. energy: 0.386
local terms energy: -179.868985
where:
bonds (distance) C4'-P energy: -33.727
bonds (distance) P-C4' energy: -28.713
flat angles C4'-P-C4' energy: -34.854
flat angles P-C4'-P energy: -28.486
tors. eta vs tors. theta energy: -54.089
Dist. restrs. and SS energy: 6.475 (S_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: 362
Temperature: 1.100000
Total energy: -506.869086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.869086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.912860 (E_RNA)
where:
Base-Base interactions energy: -352.694
where: short stacking energy: -165.311
Base-Backbone interact. energy: -0.017
local terms energy: -159.472396
where:
bonds (distance) C4'-P energy: -27.548
bonds (distance) P-C4' energy: -32.970
flat angles C4'-P-C4' energy: -25.542
flat angles P-C4'-P energy: -20.556
tors. eta vs tors. theta energy: -52.856
Dist. restrs. and SS energy: 5.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -440.662780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.662780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.463057 (E_RNA)
where:
Base-Base interactions energy: -293.033
where: short stacking energy: -117.343
Base-Backbone interact. energy: -0.695
local terms energy: -152.734383
where:
bonds (distance) C4'-P energy: -31.509
bonds (distance) P-C4' energy: -36.807
flat angles C4'-P-C4' energy: -32.762
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -31.168
Dist. restrs. and SS energy: 5.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -406.040600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.040600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.859966 (E_RNA)
where:
Base-Base interactions energy: -282.171
where: short stacking energy: -125.517
Base-Backbone interact. energy: 0.936
local terms energy: -130.624834
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -27.564
flat angles C4'-P-C4' energy: -26.445
flat angles P-C4'-P energy: -16.265
tors. eta vs tors. theta energy: -34.256
Dist. restrs. and SS energy: 5.819 (S_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: 362
Temperature: 1.250000
Total energy: -353.761739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.761739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.922841 (E_RNA)
where:
Base-Base interactions energy: -226.781
where: short stacking energy: -108.438
Base-Backbone interact. energy: -0.329
local terms energy: -137.812384
where:
bonds (distance) C4'-P energy: -27.896
bonds (distance) P-C4' energy: -28.999
flat angles C4'-P-C4' energy: -31.812
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -24.919
Dist. restrs. and SS energy: 11.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -291.754175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.754175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.882445 (E_RNA)
where:
Base-Base interactions energy: -171.063
where: short stacking energy: -86.137
Base-Backbone interact. energy: 0.045
local terms energy: -125.864341
where:
bonds (distance) C4'-P energy: -22.542
bonds (distance) P-C4' energy: -31.658
flat angles C4'-P-C4' energy: -28.578
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: -24.083
Dist. restrs. and SS energy: 5.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -275.648155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.648155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.476915 (E_RNA)
where:
Base-Base interactions energy: -171.549
where: short stacking energy: -77.346
Base-Backbone interact. energy: -0.994
local terms energy: -108.934495
where:
bonds (distance) C4'-P energy: -30.115
bonds (distance) P-C4' energy: -29.175
flat angles C4'-P-C4' energy: -19.787
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -8.667
Dist. restrs. and SS energy: 5.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -591.330102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.330102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.409332 (E_RNA)
where:
Base-Base interactions energy: -405.051
where: short stacking energy: -183.271
Base-Backbone interact. energy: -1.185
local terms energy: -191.267691
where:
bonds (distance) C4'-P energy: -31.484
bonds (distance) P-C4' energy: -32.779
flat angles C4'-P-C4' energy: -36.749
flat angles P-C4'-P energy: -28.481
tors. eta vs tors. theta energy: -61.774
Dist. restrs. and SS energy: 6.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -522.087711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.087711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.801059 (E_RNA)
where:
Base-Base interactions energy: -346.066
where: short stacking energy: -171.317
Base-Backbone interact. energy: 0.108
local terms energy: -182.843102
where:
bonds (distance) C4'-P energy: -35.249
bonds (distance) P-C4' energy: -34.237
flat angles C4'-P-C4' energy: -36.526
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -53.074
Dist. restrs. and SS energy: 6.713 (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: 2
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -560.127794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.127794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.787785 (E_RNA)
where:
Base-Base interactions energy: -392.952
where: short stacking energy: -176.222
Base-Backbone interact. energy: 2.626
local terms energy: -175.869236
where:
bonds (distance) C4'-P energy: -21.182
bonds (distance) P-C4' energy: -38.727
flat angles C4'-P-C4' energy: -40.479
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -55.143
Dist. restrs. and SS energy: 5.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -525.161225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.161225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.858718 (E_RNA)
where:
Base-Base interactions energy: -357.703
where: short stacking energy: -171.010
Base-Backbone interact. energy: 0.519
local terms energy: -173.675330
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -34.271
flat angles C4'-P-C4' energy: -36.370
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -55.486
Dist. restrs. and SS energy: 5.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -528.266823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.266823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.958597 (E_RNA)
where:
Base-Base interactions energy: -355.764
where: short stacking energy: -148.665
Base-Backbone interact. energy: 1.344
local terms energy: -181.514784
where:
bonds (distance) C4'-P energy: -31.716
bonds (distance) P-C4' energy: -39.313
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -54.944
Dist. restrs. and SS energy: 6.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -430.458753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.458753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.648210 (E_RNA)
where:
Base-Base interactions energy: -290.040
where: short stacking energy: -142.632
Base-Backbone interact. energy: -1.603
local terms energy: -144.004653
where:
bonds (distance) C4'-P energy: -18.280
bonds (distance) P-C4' energy: -32.506
flat angles C4'-P-C4' energy: -37.743
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -36.201
Dist. restrs. and SS energy: 5.189 (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: 9
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -397.122895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.122895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.024441 (E_RNA)
where:
Base-Base interactions energy: -265.484
where: short stacking energy: -116.522
Base-Backbone interact. energy: -0.216
local terms energy: -137.324658
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -32.637
flat angles C4'-P-C4' energy: -34.084
flat angles P-C4'-P energy: -17.809
tors. eta vs tors. theta energy: -28.916
Dist. restrs. and SS energy: 5.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -322.004386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.004386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.277494 (E_RNA)
where:
Base-Base interactions energy: -211.461
where: short stacking energy: -96.431
Base-Backbone interact. energy: -0.211
local terms energy: -116.605412
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -31.442
flat angles C4'-P-C4' energy: -16.870
flat angles P-C4'-P energy: -14.119
tors. eta vs tors. theta energy: -28.416
Dist. restrs. and SS energy: 6.273 (S_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: 363
Temperature: 1.300000
Total energy: -263.633909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.633909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.381658 (E_RNA)
where:
Base-Base interactions energy: -143.817
where: short stacking energy: -73.153
Base-Backbone interact. energy: -0.066
local terms energy: -125.498891
where:
bonds (distance) C4'-P energy: -27.950
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -36.771
flat angles P-C4'-P energy: -19.442
tors. eta vs tors. theta energy: -11.565
Dist. restrs. and SS energy: 5.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -273.942746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.942746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.863993 (E_RNA)
where:
Base-Base interactions energy: -164.901
where: short stacking energy: -84.120
Base-Backbone interact. energy: 0.593
local terms energy: -114.555853
where:
bonds (distance) C4'-P energy: -22.692
bonds (distance) P-C4' energy: -33.707
flat angles C4'-P-C4' energy: -23.929
flat angles P-C4'-P energy: -18.674
tors. eta vs tors. theta energy: -15.553
Dist. restrs. and SS energy: 4.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -591.059530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.059530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.927729 (E_RNA)
where:
Base-Base interactions energy: -421.063
where: short stacking energy: -185.887
Base-Backbone interact. energy: 0.014
local terms energy: -177.733039
where:
bonds (distance) C4'-P energy: -34.509
bonds (distance) P-C4' energy: -28.295
flat angles C4'-P-C4' energy: -37.347
flat angles P-C4'-P energy: -19.379
tors. eta vs tors. theta energy: -58.203
Dist. restrs. and SS energy: 5.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -569.813692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.813692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.183417 (E_RNA)
where:
Base-Base interactions energy: -388.733
where: short stacking energy: -181.054
Base-Backbone interact. energy: -0.117
local terms energy: -186.440149
where:
bonds (distance) C4'-P energy: -30.489
bonds (distance) P-C4' energy: -37.144
flat angles C4'-P-C4' energy: -35.421
flat angles P-C4'-P energy: -29.160
tors. eta vs tors. theta energy: -54.227
Dist. restrs. and SS energy: 5.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -512.206153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.206153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.147183 (E_RNA)
where:
Base-Base interactions energy: -346.880
where: short stacking energy: -146.344
Base-Backbone interact. energy: -0.097
local terms energy: -171.169602
where:
bonds (distance) C4'-P energy: -28.851
bonds (distance) P-C4' energy: -38.861
flat angles C4'-P-C4' energy: -35.172
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -47.254
Dist. restrs. and SS energy: 5.941 (S_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: 364
Temperature: 1.050000
Total energy: -551.043928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.043928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.999813 (E_RNA)
where:
Base-Base interactions energy: -384.123
where: short stacking energy: -170.280
Base-Backbone interact. energy: -0.028
local terms energy: -177.406531
where:
bonds (distance) C4'-P energy: -30.724
bonds (distance) P-C4' energy: -32.094
flat angles C4'-P-C4' energy: -35.259
flat angles P-C4'-P energy: -25.326
tors. eta vs tors. theta energy: -54.002
Dist. restrs. and SS energy: 5.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.558 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -529.797449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.797449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.333361 (E_RNA)
where:
Base-Base interactions energy: -364.147
where: short stacking energy: -151.362
Base-Backbone interact. energy: -0.428
local terms energy: -171.659525
where:
bonds (distance) C4'-P energy: -34.784
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -36.166
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -52.082
Dist. restrs. and SS energy: 5.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -399.460398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.460398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.936484 (E_RNA)
where:
Base-Base interactions energy: -257.897
where: short stacking energy: -124.034
Base-Backbone interact. energy: -0.240
local terms energy: -146.799351
where:
bonds (distance) C4'-P energy: -33.451
bonds (distance) P-C4' energy: -33.090
flat angles C4'-P-C4' energy: -29.017
flat angles P-C4'-P energy: -14.442
tors. eta vs tors. theta energy: -36.799
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -365.620718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.620718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.453542 (E_RNA)
where:
Base-Base interactions energy: -230.776
where: short stacking energy: -100.544
Base-Backbone interact. energy: -0.469
local terms energy: -141.208442
where:
bonds (distance) C4'-P energy: -30.662
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -29.973
flat angles P-C4'-P energy: -20.099
tors. eta vs tors. theta energy: -26.718
Dist. restrs. and SS energy: 6.833 (S_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: 364
Temperature: 1.250000
Total energy: -355.344629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.344629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.505357 (E_RNA)
where:
Base-Base interactions energy: -219.403
where: short stacking energy: -101.854
Base-Backbone interact. energy: -0.779
local terms energy: -146.323425
where:
bonds (distance) C4'-P energy: -32.818
bonds (distance) P-C4' energy: -30.347
flat angles C4'-P-C4' energy: -33.139
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -28.154
Dist. restrs. and SS energy: 11.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -316.911419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.911419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.549676 (E_RNA)
where:
Base-Base interactions energy: -197.358
where: short stacking energy: -101.498
Base-Backbone interact. energy: -0.188
local terms energy: -125.003882
where:
bonds (distance) C4'-P energy: -28.155
bonds (distance) P-C4' energy: -32.906
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -22.135
tors. eta vs tors. theta energy: -15.369
Dist. restrs. and SS energy: 5.638 (S_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: 364
Temperature: 1.350000
Total energy: -279.794584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.794584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.706937 (E_RNA)
where:
Base-Base interactions energy: -165.003
where: short stacking energy: -78.543
Base-Backbone interact. energy: -0.668
local terms energy: -120.035861
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -28.559
flat angles C4'-P-C4' energy: -27.992
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -18.523
Dist. restrs. and SS energy: 5.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -583.594719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.594719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.668019 (E_RNA)
where:
Base-Base interactions energy: -409.856
where: short stacking energy: -189.934
Base-Backbone interact. energy: -0.725
local terms energy: -178.087186
where:
bonds (distance) C4'-P energy: -27.221
bonds (distance) P-C4' energy: -32.768
flat angles C4'-P-C4' energy: -37.066
flat angles P-C4'-P energy: -26.689
tors. eta vs tors. theta energy: -54.344
Dist. restrs. and SS energy: 5.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -554.559590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.559590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.866918 (E_RNA)
where:
Base-Base interactions energy: -383.158
where: short stacking energy: -158.221
Base-Backbone interact. energy: -0.639
local terms energy: -176.069380
where:
bonds (distance) C4'-P energy: -34.895
bonds (distance) P-C4' energy: -34.387
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -25.300
tors. eta vs tors. theta energy: -49.781
Dist. restrs. and SS energy: 5.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -545.902298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.902298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.602536 (E_RNA)
where:
Base-Base interactions energy: -381.364
where: short stacking energy: -177.226
Base-Backbone interact. energy: -0.105
local terms energy: -170.133501
where:
bonds (distance) C4'-P energy: -33.141
bonds (distance) P-C4' energy: -32.475
flat angles C4'-P-C4' energy: -33.155
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -49.766
Dist. restrs. and SS energy: 5.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -527.650584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.650584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.289350 (E_RNA)
where:
Base-Base interactions energy: -360.257
where: short stacking energy: -150.500
Base-Backbone interact. energy: -0.270
local terms energy: -172.130064
where:
bonds (distance) C4'-P energy: -34.159
bonds (distance) P-C4' energy: -31.345
flat angles C4'-P-C4' energy: -30.354
flat angles P-C4'-P energy: -25.744
tors. eta vs tors. theta energy: -50.529
Dist. restrs. and SS energy: 4.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -519.281195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.281195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.806251 (E_RNA)
where:
Base-Base interactions energy: -377.947
where: short stacking energy: -147.529
Base-Backbone interact. energy: -0.093
local terms energy: -145.766533
where:
bonds (distance) C4'-P energy: -22.490
bonds (distance) P-C4' energy: -20.661
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -29.909
tors. eta vs tors. theta energy: -42.809
Dist. restrs. and SS energy: 4.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -388.962317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.962317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.536258 (E_RNA)
where:
Base-Base interactions energy: -250.255
where: short stacking energy: -113.562
Base-Backbone interact. energy: 0.210
local terms energy: -144.491804
where:
bonds (distance) C4'-P energy: -31.643
bonds (distance) P-C4' energy: -32.711
flat angles C4'-P-C4' energy: -33.402
flat angles P-C4'-P energy: -16.570
tors. eta vs tors. theta energy: -30.166
Dist. restrs. and SS energy: 5.574 (S_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: 365
Temperature: 1.200000
Total energy: -392.340273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.340273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.726678 (E_RNA)
where:
Base-Base interactions energy: -262.093
where: short stacking energy: -119.010
Base-Backbone interact. energy: -0.360
local terms energy: -136.273720
where:
bonds (distance) C4'-P energy: -34.607
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -11.957
tors. eta vs tors. theta energy: -28.280
Dist. restrs. and SS energy: 6.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -315.476423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.476423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.470317 (E_RNA)
where:
Base-Base interactions energy: -184.990
where: short stacking energy: -78.490
Base-Backbone interact. energy: -0.312
local terms energy: -138.168782
where:
bonds (distance) C4'-P energy: -24.883
bonds (distance) P-C4' energy: -37.193
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -22.032
Dist. restrs. and SS energy: 7.994 (S_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: 365
Temperature: 1.300000
Total energy: -265.421577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.421577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.657769 (E_RNA)
where:
Base-Base interactions energy: -158.985
where: short stacking energy: -85.784
Base-Backbone interact. energy: -0.541
local terms energy: -112.131631
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -27.855
flat angles P-C4'-P energy: -11.902
tors. eta vs tors. theta energy: -16.286
Dist. restrs. and SS energy: 6.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -272.591287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.591287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.779604 (E_RNA)
where:
Base-Base interactions energy: -180.009
where: short stacking energy: -88.228
Base-Backbone interact. energy: 0.563
local terms energy: -98.836683
where:
bonds (distance) C4'-P energy: -19.426
bonds (distance) P-C4' energy: -25.272
flat angles C4'-P-C4' energy: -21.048
flat angles P-C4'-P energy: -16.144
tors. eta vs tors. theta energy: -16.946
Dist. restrs. and SS energy: 5.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -593.600488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.600488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.167510 (E_RNA)
where:
Base-Base interactions energy: -406.511
where: short stacking energy: -171.775
Base-Backbone interact. energy: -0.139
local terms energy: -192.768716
where:
bonds (distance) C4'-P energy: -38.267
bonds (distance) P-C4' energy: -35.471
flat angles C4'-P-C4' energy: -36.684
flat angles P-C4'-P energy: -26.268
tors. eta vs tors. theta energy: -56.078
Dist. restrs. and SS energy: 5.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -547.063788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.063788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.975859 (E_RNA)
where:
Base-Base interactions energy: -373.019
where: short stacking energy: -175.442
Base-Backbone interact. energy: -0.004
local terms energy: -178.953307
where:
bonds (distance) C4'-P energy: -34.118
bonds (distance) P-C4' energy: -31.301
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -54.176
Dist. restrs. and SS energy: 4.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -560.762388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.762388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.760188 (E_RNA)
where:
Base-Base interactions energy: -389.307
where: short stacking energy: -166.100
Base-Backbone interact. energy: -0.972
local terms energy: -176.481296
where:
bonds (distance) C4'-P energy: -30.935
bonds (distance) P-C4' energy: -36.434
flat angles C4'-P-C4' energy: -27.570
flat angles P-C4'-P energy: -24.071
tors. eta vs tors. theta energy: -57.471
Dist. restrs. and SS energy: 5.998 (S_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: 366
Temperature: 1.050000
Total energy: -508.660343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.660343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.266134 (E_RNA)
where:
Base-Base interactions energy: -340.417
where: short stacking energy: -154.369
Base-Backbone interact. energy: -0.116
local terms energy: -172.733994
where:
bonds (distance) C4'-P energy: -30.369
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -40.263
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -49.827
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -489.981733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.981733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.425513 (E_RNA)
where:
Base-Base interactions energy: -352.996
where: short stacking energy: -140.898
Base-Backbone interact. energy: -0.207
local terms energy: -142.222557
where:
bonds (distance) C4'-P energy: -30.422
bonds (distance) P-C4' energy: -21.284
flat angles C4'-P-C4' energy: -25.184
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -40.861
Dist. restrs. and SS energy: 5.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -425.141552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.141552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.906857 (E_RNA)
where:
Base-Base interactions energy: -275.825
where: short stacking energy: -125.825
Base-Backbone interact. energy: -0.240
local terms energy: -156.841635
where:
bonds (distance) C4'-P energy: -31.838
bonds (distance) P-C4' energy: -36.883
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -38.033
Dist. restrs. and SS energy: 7.765 (S_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: 366
Temperature: 1.200000
Total energy: -338.522180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.522180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.973537 (E_RNA)
where:
Base-Base interactions energy: -207.060
where: short stacking energy: -98.098
Base-Backbone interact. energy: -1.161
local terms energy: -136.751948
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -37.692
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -16.600
tors. eta vs tors. theta energy: -26.366
Dist. restrs. and SS energy: 6.451 (S_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: 366
Temperature: 1.250000
Total energy: -345.695075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.695075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.392724 (E_RNA)
where:
Base-Base interactions energy: -218.438
where: short stacking energy: -96.463
Base-Backbone interact. energy: -0.284
local terms energy: -137.671419
where:
bonds (distance) C4'-P energy: -31.681
bonds (distance) P-C4' energy: -31.361
flat angles C4'-P-C4' energy: -26.555
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -23.652
Dist. restrs. and SS energy: 10.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -237.733535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.733535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.495319 (E_RNA)
where:
Base-Base interactions energy: -129.597
where: short stacking energy: -79.501
Base-Backbone interact. energy: -0.991
local terms energy: -113.224300
where:
bonds (distance) C4'-P energy: -33.002
bonds (distance) P-C4' energy: -28.689
flat angles C4'-P-C4' energy: -21.843
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -12.664
Dist. restrs. and SS energy: 5.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -281.426987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.426987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.031728 (E_RNA)
where:
Base-Base interactions energy: -165.252
where: short stacking energy: -74.659
Base-Backbone interact. energy: -0.602
local terms energy: -121.178239
where:
bonds (distance) C4'-P energy: -30.961
bonds (distance) P-C4' energy: -34.919
flat angles C4'-P-C4' energy: -24.919
flat angles P-C4'-P energy: -11.589
tors. eta vs tors. theta energy: -18.790
Dist. restrs. and SS energy: 5.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -583.946333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.946333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.074256 (E_RNA)
where:
Base-Base interactions energy: -410.230
where: short stacking energy: -179.781
Base-Backbone interact. energy: 0.267
local terms energy: -179.297901
where:
bonds (distance) C4'-P energy: -30.031
bonds (distance) P-C4' energy: -30.599
flat angles C4'-P-C4' energy: -37.602
flat angles P-C4'-P energy: -25.865
tors. eta vs tors. theta energy: -55.201
Dist. restrs. and SS energy: 5.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -569.332798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.332798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.297712 (E_RNA)
where:
Base-Base interactions energy: -392.767
where: short stacking energy: -176.566
Base-Backbone interact. energy: -0.020
local terms energy: -183.510756
where:
bonds (distance) C4'-P energy: -30.707
bonds (distance) P-C4' energy: -34.419
flat angles C4'-P-C4' energy: -38.930
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -55.065
Dist. restrs. and SS energy: 6.965 (S_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: 367
Temperature: 1.000000
Total energy: -517.036318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.036318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.038194 (E_RNA)
where:
Base-Base interactions energy: -359.098
where: short stacking energy: -146.658
Base-Backbone interact. energy: -0.542
local terms energy: -163.398058
where:
bonds (distance) C4'-P energy: -34.126
bonds (distance) P-C4' energy: -27.507
flat angles C4'-P-C4' energy: -32.203
flat angles P-C4'-P energy: -26.026
tors. eta vs tors. theta energy: -43.536
Dist. restrs. and SS energy: 6.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -526.598205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.598205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.900774 (E_RNA)
where:
Base-Base interactions energy: -369.429
where: short stacking energy: -151.363
Base-Backbone interact. energy: 0.241
local terms energy: -165.767713
where:
bonds (distance) C4'-P energy: -27.401
bonds (distance) P-C4' energy: -33.756
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -24.868
tors. eta vs tors. theta energy: -50.008
Dist. restrs. and SS energy: 5.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -488.498744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.498744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.049778 (E_RNA)
where:
Base-Base interactions energy: -338.092
where: short stacking energy: -139.437
Base-Backbone interact. energy: -0.494
local terms energy: -156.463132
where:
bonds (distance) C4'-P energy: -26.449
bonds (distance) P-C4' energy: -27.996
flat angles C4'-P-C4' energy: -35.028
flat angles P-C4'-P energy: -18.641
tors. eta vs tors. theta energy: -48.350
Dist. restrs. and SS energy: 6.551 (S_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: 367
Temperature: 1.150000
Total energy: -418.254515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.254515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.337780 (E_RNA)
where:
Base-Base interactions energy: -276.602
where: short stacking energy: -136.441
Base-Backbone interact. energy: 2.245
local terms energy: -150.980228
where:
bonds (distance) C4'-P energy: -26.884
bonds (distance) P-C4' energy: -28.695
flat angles C4'-P-C4' energy: -35.699
flat angles P-C4'-P energy: -20.887
tors. eta vs tors. theta energy: -38.815
Dist. restrs. and SS energy: 7.083 (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: 8
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -354.752757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.752757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.887697 (E_RNA)
where:
Base-Base interactions energy: -230.198
where: short stacking energy: -109.226
Base-Backbone interact. energy: -0.821
local terms energy: -131.868995
where:
bonds (distance) C4'-P energy: -29.094
bonds (distance) P-C4' energy: -34.095
flat angles C4'-P-C4' energy: -31.925
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: -24.268
Dist. restrs. and SS energy: 8.135 (S_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: 367
Temperature: 1.250000
Total energy: -379.333504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.333504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.751932 (E_RNA)
where:
Base-Base interactions energy: -241.544
where: short stacking energy: -108.507
Base-Backbone interact. energy: -0.368
local terms energy: -142.840577
where:
bonds (distance) C4'-P energy: -29.565
bonds (distance) P-C4' energy: -29.239
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -28.559
Dist. restrs. and SS energy: 5.418 (S_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: 367
Temperature: 1.300000
Total energy: -271.589946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.589946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.587321 (E_RNA)
where:
Base-Base interactions energy: -176.265
where: short stacking energy: -84.745
Base-Backbone interact. energy: 4.740
local terms energy: -108.062580
where:
bonds (distance) C4'-P energy: -22.888
bonds (distance) P-C4' energy: -35.139
flat angles C4'-P-C4' energy: -24.421
flat angles P-C4'-P energy: -10.862
tors. eta vs tors. theta energy: -14.753
Dist. restrs. and SS energy: 7.997 (S_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: 367
Temperature: 1.350000
Total energy: -261.356214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.356214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.430639 (E_RNA)
where:
Base-Base interactions energy: -170.110
where: short stacking energy: -81.263
Base-Backbone interact. energy: -0.558
local terms energy: -97.763393
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -14.286
flat angles P-C4'-P energy: -14.546
tors. eta vs tors. theta energy: -12.873
Dist. restrs. and SS energy: 7.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -562.342954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.342954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.026010 (E_RNA)
where:
Base-Base interactions energy: -388.442
where: short stacking energy: -172.615
Base-Backbone interact. energy: 0.796
local terms energy: -180.380448
where:
bonds (distance) C4'-P energy: -29.515
bonds (distance) P-C4' energy: -38.127
flat angles C4'-P-C4' energy: -34.902
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -54.945
Dist. restrs. and SS energy: 5.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -574.013366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.013366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.514714 (E_RNA)
where:
Base-Base interactions energy: -386.601
where: short stacking energy: -167.731
Base-Backbone interact. energy: -0.352
local terms energy: -192.844812
where:
bonds (distance) C4'-P energy: -36.019
bonds (distance) P-C4' energy: -28.596
flat angles C4'-P-C4' energy: -41.082
flat angles P-C4'-P energy: -30.861
tors. eta vs tors. theta energy: -56.287
Dist. restrs. and SS energy: 5.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -529.771698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.890483 (E_RNA)
where:
Base-Base interactions energy: -362.343
where: short stacking energy: -151.569
Base-Backbone interact. energy: -0.068
local terms energy: -173.478798
where:
bonds (distance) C4'-P energy: -32.826
bonds (distance) P-C4' energy: -37.658
flat angles C4'-P-C4' energy: -35.313
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -43.805
Dist. restrs. and SS energy: 6.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -536.754878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.754878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.911200 (E_RNA)
where:
Base-Base interactions energy: -385.204
where: short stacking energy: -172.406
Base-Backbone interact. energy: -0.024
local terms energy: -159.808907
where:
bonds (distance) C4'-P energy: -25.198
bonds (distance) P-C4' energy: -27.171
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -26.520
tors. eta vs tors. theta energy: -50.662
Dist. restrs. and SS energy: 7.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -416.701742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.701742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.622020 (E_RNA)
where:
Base-Base interactions energy: -271.506
where: short stacking energy: -139.663
Base-Backbone interact. energy: -0.338
local terms energy: -150.778259
where:
bonds (distance) C4'-P energy: -25.331
bonds (distance) P-C4' energy: -36.700
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -37.677
Dist. restrs. and SS energy: 5.920 (S_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: 368
Temperature: 1.150000
Total energy: -465.007925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.007925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.372488 (E_RNA)
where:
Base-Base interactions energy: -337.047
where: short stacking energy: -138.772
Base-Backbone interact. energy: 5.987
local terms energy: -141.313058
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -22.412
flat angles C4'-P-C4' energy: -36.730
flat angles P-C4'-P energy: -18.179
tors. eta vs tors. theta energy: -37.475
Dist. restrs. and SS energy: 7.365 (S_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: 368
Temperature: 1.200000
Total energy: -338.845569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.845569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.851414 (E_RNA)
where:
Base-Base interactions energy: -211.241
where: short stacking energy: -91.620
Base-Backbone interact. energy: -0.850
local terms energy: -133.760367
where:
bonds (distance) C4'-P energy: -30.602
bonds (distance) P-C4' energy: -34.955
flat angles C4'-P-C4' energy: -24.173
flat angles P-C4'-P energy: -21.766
tors. eta vs tors. theta energy: -22.264
Dist. restrs. and SS energy: 7.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -335.542650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.542650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.065985 (E_RNA)
where:
Base-Base interactions energy: -213.076
where: short stacking energy: -98.455
Base-Backbone interact. energy: 0.422
local terms energy: -130.411784
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -38.243
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -12.779
tors. eta vs tors. theta energy: -21.862
Dist. restrs. and SS energy: 7.523 (S_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: 368
Temperature: 1.300000
Total energy: -275.144023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.144023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.087390 (E_RNA)
where:
Base-Base interactions energy: -156.399
where: short stacking energy: -71.350
Base-Backbone interact. energy: 3.387
local terms energy: -128.076172
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -33.221
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -13.528
Dist. restrs. and SS energy: 5.943 (S_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: 368
Temperature: 1.350000
Total energy: -205.300115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.300115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.834779 (E_RNA)
where:
Base-Base interactions energy: -108.043
where: short stacking energy: -45.229
Base-Backbone interact. energy: -1.647
local terms energy: -102.145254
where:
bonds (distance) C4'-P energy: -34.223
bonds (distance) P-C4' energy: -35.591
flat angles C4'-P-C4' energy: -19.158
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: 6.146
Dist. restrs. and SS energy: 6.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -563.463836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.463836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.067937 (E_RNA)
where:
Base-Base interactions energy: -401.463
where: short stacking energy: -161.859
Base-Backbone interact. energy: -0.140
local terms energy: -167.464724
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -29.436
flat angles C4'-P-C4' energy: -35.002
flat angles P-C4'-P energy: -27.771
tors. eta vs tors. theta energy: -48.531
Dist. restrs. and SS energy: 5.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -569.105004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.105004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.037943 (E_RNA)
where:
Base-Base interactions energy: -393.430
where: short stacking energy: -176.182
Base-Backbone interact. energy: 0.754
local terms energy: -184.011294
where:
bonds (distance) C4'-P energy: -32.700
bonds (distance) P-C4' energy: -33.743
flat angles C4'-P-C4' energy: -36.517
flat angles P-C4'-P energy: -24.682
tors. eta vs tors. theta energy: -56.369
Dist. restrs. and SS energy: 5.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -525.046518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.046518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.332723 (E_RNA)
where:
Base-Base interactions energy: -349.576
where: short stacking energy: -156.662
Base-Backbone interact. energy: -0.445
local terms energy: -181.312172
where:
bonds (distance) C4'-P energy: -35.041
bonds (distance) P-C4' energy: -35.572
flat angles C4'-P-C4' energy: -35.491
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -48.333
Dist. restrs. and SS energy: 6.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -531.153484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.153484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.644725 (E_RNA)
where:
Base-Base interactions energy: -365.500
where: short stacking energy: -157.492
Base-Backbone interact. energy: 1.106
local terms energy: -172.360111
where:
bonds (distance) C4'-P energy: -29.638
bonds (distance) P-C4' energy: -37.084
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -24.788
tors. eta vs tors. theta energy: -48.909
Dist. restrs. and SS energy: 5.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -440.242403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.242403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.615240 (E_RNA)
where:
Base-Base interactions energy: -298.991
where: short stacking energy: -128.984
Base-Backbone interact. energy: -0.472
local terms energy: -147.151956
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -33.923
flat angles C4'-P-C4' energy: -33.168
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -29.870
Dist. restrs. and SS energy: 6.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -486.793505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.793505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.895652 (E_RNA)
where:
Base-Base interactions energy: -339.736
where: short stacking energy: -152.012
Base-Backbone interact. energy: 0.625
local terms energy: -152.784989
where:
bonds (distance) C4'-P energy: -23.930
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -22.276
tors. eta vs tors. theta energy: -43.325
Dist. restrs. and SS energy: 5.102 (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: 9
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -342.674455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.674455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.760309 (E_RNA)
where:
Base-Base interactions energy: -219.680
where: short stacking energy: -106.731
Base-Backbone interact. energy: -0.128
local terms energy: -127.952972
where:
bonds (distance) C4'-P energy: -25.402
bonds (distance) P-C4' energy: -33.186
flat angles C4'-P-C4' energy: -24.926
flat angles P-C4'-P energy: -17.829
tors. eta vs tors. theta energy: -26.609
Dist. restrs. and SS energy: 5.086 (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: 8
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -365.015956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.015956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.503443 (E_RNA)
where:
Base-Base interactions energy: -246.580
where: short stacking energy: -94.387
Base-Backbone interact. energy: 0.201
local terms energy: -125.124471
where:
bonds (distance) C4'-P energy: -28.351
bonds (distance) P-C4' energy: -25.203
flat angles C4'-P-C4' energy: -24.170
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -24.757
Dist. restrs. and SS energy: 6.487 (S_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: 369
Temperature: 1.300000
Total energy: -275.447933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.447933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.998040 (E_RNA)
where:
Base-Base interactions energy: -160.835
where: short stacking energy: -69.314
Base-Backbone interact. energy: -0.350
local terms energy: -120.812368
where:
bonds (distance) C4'-P energy: -25.232
bonds (distance) P-C4' energy: -30.446
flat angles C4'-P-C4' energy: -31.517
flat angles P-C4'-P energy: -16.587
tors. eta vs tors. theta energy: -17.031
Dist. restrs. and SS energy: 6.550 (S_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: 369
Temperature: 1.350000
Total energy: -171.052803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.052803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.545678 (E_RNA)
where:
Base-Base interactions energy: -80.072
where: short stacking energy: -42.886
Base-Backbone interact. energy: -0.376
local terms energy: -100.823144
where:
bonds (distance) C4'-P energy: -21.553
bonds (distance) P-C4' energy: -33.730
flat angles C4'-P-C4' energy: -26.011
flat angles P-C4'-P energy: -16.664
tors. eta vs tors. theta energy: -2.865
Dist. restrs. and SS energy: 8.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -560.137450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.137450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.501401 (E_RNA)
where:
Base-Base interactions energy: -389.937
where: short stacking energy: -175.356
Base-Backbone interact. energy: 0.484
local terms energy: -177.048765
where:
bonds (distance) C4'-P energy: -29.124
bonds (distance) P-C4' energy: -33.702
flat angles C4'-P-C4' energy: -34.209
flat angles P-C4'-P energy: -28.096
tors. eta vs tors. theta energy: -51.919
Dist. restrs. and SS energy: 6.364 (S_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: 370
Temperature: 0.950000
Total energy: -573.533337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.533337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.581254 (E_RNA)
where:
Base-Base interactions energy: -393.705
where: short stacking energy: -171.250
Base-Backbone interact. energy: -0.519
local terms energy: -186.619209
where:
bonds (distance) C4'-P energy: -35.429
bonds (distance) P-C4' energy: -33.886
flat angles C4'-P-C4' energy: -35.094
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -55.334
Dist. restrs. and SS energy: 6.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -544.290119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.290119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.312823 (E_RNA)
where:
Base-Base interactions energy: -371.821
where: short stacking energy: -154.648
Base-Backbone interact. energy: -0.088
local terms energy: -178.403233
where:
bonds (distance) C4'-P energy: -34.997
bonds (distance) P-C4' energy: -36.290
flat angles C4'-P-C4' energy: -36.742
flat angles P-C4'-P energy: -22.985
tors. eta vs tors. theta energy: -47.389
Dist. restrs. and SS energy: 6.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -509.478179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.478179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.670696 (E_RNA)
where:
Base-Base interactions energy: -340.400
where: short stacking energy: -152.137
Base-Backbone interact. energy: -0.204
local terms energy: -174.118852
where:
bonds (distance) C4'-P energy: -34.765
bonds (distance) P-C4' energy: -31.326
flat angles C4'-P-C4' energy: -40.364
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -44.011
Dist. restrs. and SS energy: 5.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -509.473632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.473632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.978186 (E_RNA)
where:
Base-Base interactions energy: -360.999
where: short stacking energy: -146.791
Base-Backbone interact. energy: -0.321
local terms energy: -154.046156
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -28.372
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -42.811
Dist. restrs. and SS energy: 5.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -418.732626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.732626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.973081 (E_RNA)
where:
Base-Base interactions energy: -263.791
where: short stacking energy: -131.402
Base-Backbone interact. energy: -0.811
local terms energy: -160.370908
where:
bonds (distance) C4'-P energy: -30.688
bonds (distance) P-C4' energy: -31.539
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -42.339
Dist. restrs. and SS energy: 6.240 (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: 370
Temperature: 1.200000
Total energy: -404.896478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.896478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.072704 (E_RNA)
where:
Base-Base interactions energy: -265.688
where: short stacking energy: -116.935
Base-Backbone interact. energy: -1.240
local terms energy: -143.144466
where:
bonds (distance) C4'-P energy: -27.175
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -34.069
flat angles P-C4'-P energy: -17.982
tors. eta vs tors. theta energy: -35.478
Dist. restrs. and SS energy: 5.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -331.230491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.230491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.707573 (E_RNA)
where:
Base-Base interactions energy: -206.122
where: short stacking energy: -89.181
Base-Backbone interact. energy: -0.547
local terms energy: -131.038714
where:
bonds (distance) C4'-P energy: -33.198
bonds (distance) P-C4' energy: -26.582
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -18.936
Dist. restrs. and SS energy: 6.477 (S_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: 370
Temperature: 1.300000
Total energy: -295.519833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.519833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.682677 (E_RNA)
where:
Base-Base interactions energy: -179.189
where: short stacking energy: -76.123
Base-Backbone interact. energy: -0.203
local terms energy: -122.291364
where:
bonds (distance) C4'-P energy: -24.981
bonds (distance) P-C4' energy: -28.160
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -14.538
tors. eta vs tors. theta energy: -23.363
Dist. restrs. and SS energy: 6.163 (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: 1
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -187.889816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.889816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.708662 (E_RNA)
where:
Base-Base interactions energy: -91.949
where: short stacking energy: -65.543
Base-Backbone interact. energy: 0.741
local terms energy: -106.239910
where:
bonds (distance) C4'-P energy: -30.070
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -30.541
flat angles P-C4'-P energy: -12.855
tors. eta vs tors. theta energy: -6.708
Dist. restrs. and SS energy: 8.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -567.376278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.376278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.871587 (E_RNA)
where:
Base-Base interactions energy: -386.764
where: short stacking energy: -167.715
Base-Backbone interact. energy: -0.175
local terms energy: -186.248399
where:
bonds (distance) C4'-P energy: -31.256
bonds (distance) P-C4' energy: -34.642
flat angles C4'-P-C4' energy: -38.129
flat angles P-C4'-P energy: -27.985
tors. eta vs tors. theta energy: -54.236
Dist. restrs. and SS energy: 5.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -554.905887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.905887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.856667 (E_RNA)
where:
Base-Base interactions energy: -386.751
where: short stacking energy: -152.840
Base-Backbone interact. energy: -0.812
local terms energy: -172.293377
where:
bonds (distance) C4'-P energy: -32.491
bonds (distance) P-C4' energy: -38.036
flat angles C4'-P-C4' energy: -37.993
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -45.887
Dist. restrs. and SS energy: 4.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -552.254584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.254584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.795173 (E_RNA)
where:
Base-Base interactions energy: -382.014
where: short stacking energy: -167.418
Base-Backbone interact. energy: -0.004
local terms energy: -175.776859
where:
bonds (distance) C4'-P energy: -31.718
bonds (distance) P-C4' energy: -28.498
flat angles C4'-P-C4' energy: -32.403
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -56.774
Dist. restrs. and SS energy: 5.541 (S_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: 371
Temperature: 1.050000
Total energy: -516.695830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.695830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.488648 (E_RNA)
where:
Base-Base interactions energy: -341.790
where: short stacking energy: -150.880
Base-Backbone interact. energy: -0.689
local terms energy: -181.136067
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -34.621
flat angles C4'-P-C4' energy: -36.479
flat angles P-C4'-P energy: -27.869
tors. eta vs tors. theta energy: -52.765
Dist. restrs. and SS energy: 5.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -507.788246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.788246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.268892 (E_RNA)
where:
Base-Base interactions energy: -343.656
where: short stacking energy: -136.455
Base-Backbone interact. energy: -0.017
local terms energy: -168.595862
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -33.793
flat angles C4'-P-C4' energy: -37.923
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -46.026
Dist. restrs. and SS energy: 4.481 (S_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: 371
Temperature: 1.150000
Total energy: -416.196236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.196236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.295918 (E_RNA)
where:
Base-Base interactions energy: -263.287
where: short stacking energy: -119.231
Base-Backbone interact. energy: 0.045
local terms energy: -159.053131
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -33.603
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -28.618
tors. eta vs tors. theta energy: -35.116
Dist. restrs. and SS energy: 6.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -418.808912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.808912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.541237 (E_RNA)
where:
Base-Base interactions energy: -277.474
where: short stacking energy: -122.676
Base-Backbone interact. energy: -0.472
local terms energy: -147.594663
where:
bonds (distance) C4'-P energy: -19.462
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -35.121
flat angles P-C4'-P energy: -28.136
tors. eta vs tors. theta energy: -34.088
Dist. restrs. and SS energy: 6.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -316.733517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.733517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.302678 (E_RNA)
where:
Base-Base interactions energy: -204.045
where: short stacking energy: -87.858
Base-Backbone interact. energy: -1.507
local terms energy: -116.751443
where:
bonds (distance) C4'-P energy: -32.054
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -26.473
flat angles P-C4'-P energy: -18.503
tors. eta vs tors. theta energy: -12.990
Dist. restrs. and SS energy: 5.569 (S_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: 371
Temperature: 1.300000
Total energy: -324.811974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.811974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.897666 (E_RNA)
where:
Base-Base interactions energy: -202.768
where: short stacking energy: -87.272
Base-Backbone interact. energy: 0.658
local terms energy: -128.787929
where:
bonds (distance) C4'-P energy: -29.527
bonds (distance) P-C4' energy: -34.632
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -17.026
tors. eta vs tors. theta energy: -18.529
Dist. restrs. and SS energy: 6.086 (S_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: 371
Temperature: 1.350000
Total energy: -171.470238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.470238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.796660 (E_RNA)
where:
Base-Base interactions energy: -88.493
where: short stacking energy: -51.112
Base-Backbone interact. energy: -0.624
local terms energy: -96.679384
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -34.274
flat angles C4'-P-C4' energy: -27.211
flat angles P-C4'-P energy: -8.681
tors. eta vs tors. theta energy: -0.974
Dist. restrs. and SS energy: 14.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -557.745843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.745843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.131800 (E_RNA)
where:
Base-Base interactions energy: -383.260
where: short stacking energy: -168.631
Base-Backbone interact. energy: -0.597
local terms energy: -179.411549
where:
bonds (distance) C4'-P energy: -31.640
bonds (distance) P-C4' energy: -32.959
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -30.129
tors. eta vs tors. theta energy: -52.411
Dist. restrs. and SS energy: 5.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -560.636346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.636346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.926083 (E_RNA)
where:
Base-Base interactions energy: -386.041
where: short stacking energy: -165.657
Base-Backbone interact. energy: -0.536
local terms energy: -182.806257
where:
bonds (distance) C4'-P energy: -32.901
bonds (distance) P-C4' energy: -31.183
flat angles C4'-P-C4' energy: -40.063
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -56.045
Dist. restrs. and SS energy: 7.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -557.393982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.393982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.870072 (E_RNA)
where:
Base-Base interactions energy: -381.644
where: short stacking energy: -175.065
Base-Backbone interact. energy: -0.005
local terms energy: -182.210834
where:
bonds (distance) C4'-P energy: -29.073
bonds (distance) P-C4' energy: -31.955
flat angles C4'-P-C4' energy: -34.510
flat angles P-C4'-P energy: -29.204
tors. eta vs tors. theta energy: -57.469
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -538.870516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.870516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.072588 (E_RNA)
where:
Base-Base interactions energy: -371.476
where: short stacking energy: -157.837
Base-Backbone interact. energy: -0.811
local terms energy: -173.786450
where:
bonds (distance) C4'-P energy: -29.302
bonds (distance) P-C4' energy: -37.419
flat angles C4'-P-C4' energy: -34.491
flat angles P-C4'-P energy: -23.545
tors. eta vs tors. theta energy: -49.029
Dist. restrs. and SS energy: 7.202 (S_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: 372
Temperature: 1.100000
Total energy: -493.804782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.804782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.644717 (E_RNA)
where:
Base-Base interactions energy: -333.560
where: short stacking energy: -144.047
Base-Backbone interact. energy: -0.642
local terms energy: -165.442377
where:
bonds (distance) C4'-P energy: -31.232
bonds (distance) P-C4' energy: -29.661
flat angles C4'-P-C4' energy: -36.964
flat angles P-C4'-P energy: -22.667
tors. eta vs tors. theta energy: -44.919
Dist. restrs. and SS energy: 5.840 (S_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: 372
Temperature: 1.150000
Total energy: -405.427235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.427235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.292298 (E_RNA)
where:
Base-Base interactions energy: -257.371
where: short stacking energy: -116.187
Base-Backbone interact. energy: -1.125
local terms energy: -153.795813
where:
bonds (distance) C4'-P energy: -28.866
bonds (distance) P-C4' energy: -36.195
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -25.521
tors. eta vs tors. theta energy: -32.255
Dist. restrs. and SS energy: 6.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -423.368984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.368984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.842497 (E_RNA)
where:
Base-Base interactions energy: -279.640
where: short stacking energy: -102.688
Base-Backbone interact. energy: 2.365
local terms energy: -151.567200
where:
bonds (distance) C4'-P energy: -31.250
bonds (distance) P-C4' energy: -34.582
flat angles C4'-P-C4' energy: -34.261
flat angles P-C4'-P energy: -18.494
tors. eta vs tors. theta energy: -32.980
Dist. restrs. and SS energy: 5.474 (S_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: 372
Temperature: 1.250000
Total energy: -300.204909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.204909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.727640 (E_RNA)
where:
Base-Base interactions energy: -176.702
where: short stacking energy: -96.858
Base-Backbone interact. energy: 0.255
local terms energy: -129.280536
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -35.425
flat angles C4'-P-C4' energy: -31.805
flat angles P-C4'-P energy: -13.835
tors. eta vs tors. theta energy: -19.716
Dist. restrs. and SS energy: 5.523 (S_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: 372
Temperature: 1.300000
Total energy: -355.513116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.513116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.889356 (E_RNA)
where:
Base-Base interactions energy: -239.421
where: short stacking energy: -107.337
Base-Backbone interact. energy: -0.633
local terms energy: -123.836116
where:
bonds (distance) C4'-P energy: -23.283
bonds (distance) P-C4' energy: -17.955
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -23.240
tors. eta vs tors. theta energy: -28.035
Dist. restrs. and SS energy: 8.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -261.779361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.779361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.061199 (E_RNA)
where:
Base-Base interactions energy: -155.536
where: short stacking energy: -79.470
Base-Backbone interact. energy: 1.432
local terms energy: -113.957721
where:
bonds (distance) C4'-P energy: -26.173
bonds (distance) P-C4' energy: -26.321
flat angles C4'-P-C4' energy: -27.304
flat angles P-C4'-P energy: -16.694
tors. eta vs tors. theta energy: -17.466
Dist. restrs. and SS energy: 6.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -573.743506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.743506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.122929 (E_RNA)
where:
Base-Base interactions energy: -398.371
where: short stacking energy: -177.924
Base-Backbone interact. energy: -0.771
local terms energy: -179.980805
where:
bonds (distance) C4'-P energy: -29.867
bonds (distance) P-C4' energy: -28.693
flat angles C4'-P-C4' energy: -37.925
flat angles P-C4'-P energy: -28.743
tors. eta vs tors. theta energy: -54.752
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -570.035083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.035083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.840145 (E_RNA)
where:
Base-Base interactions energy: -383.581
where: short stacking energy: -167.641
Base-Backbone interact. energy: -0.046
local terms energy: -192.213266
where:
bonds (distance) C4'-P energy: -37.349
bonds (distance) P-C4' energy: -34.587
flat angles C4'-P-C4' energy: -39.088
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -57.728
Dist. restrs. and SS energy: 5.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -548.506639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.506639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.831101 (E_RNA)
where:
Base-Base interactions energy: -363.153
where: short stacking energy: -156.034
Base-Backbone interact. energy: -0.680
local terms energy: -191.220406
where:
bonds (distance) C4'-P energy: -37.269
bonds (distance) P-C4' energy: -33.492
flat angles C4'-P-C4' energy: -37.177
flat angles P-C4'-P energy: -28.041
tors. eta vs tors. theta energy: -55.243
Dist. restrs. and SS energy: 6.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -528.325035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.325035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.451377 (E_RNA)
where:
Base-Base interactions energy: -362.391
where: short stacking energy: -156.559
Base-Backbone interact. energy: -0.104
local terms energy: -172.397086
where:
bonds (distance) C4'-P energy: -33.606
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -30.463
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -54.140
Dist. restrs. and SS energy: 6.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -495.095333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.095333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.478044 (E_RNA)
where:
Base-Base interactions energy: -331.823
where: short stacking energy: -149.892
Base-Backbone interact. energy: -0.907
local terms energy: -168.748599
where:
bonds (distance) C4'-P energy: -31.471
bonds (distance) P-C4' energy: -36.339
flat angles C4'-P-C4' energy: -30.268
flat angles P-C4'-P energy: -25.094
tors. eta vs tors. theta energy: -45.577
Dist. restrs. and SS energy: 6.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -397.316770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.316770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.034523 (E_RNA)
where:
Base-Base interactions energy: -249.319
where: short stacking energy: -130.965
Base-Backbone interact. energy: -0.434
local terms energy: -154.280858
where:
bonds (distance) C4'-P energy: -30.293
bonds (distance) P-C4' energy: -33.297
flat angles C4'-P-C4' energy: -34.219
flat angles P-C4'-P energy: -21.205
tors. eta vs tors. theta energy: -35.267
Dist. restrs. and SS energy: 6.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -393.060074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.060074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.137983 (E_RNA)
where:
Base-Base interactions energy: -264.356
where: short stacking energy: -106.075
Base-Backbone interact. energy: -1.318
local terms energy: -133.463566
where:
bonds (distance) C4'-P energy: -31.872
bonds (distance) P-C4' energy: -25.008
flat angles C4'-P-C4' energy: -35.269
flat angles P-C4'-P energy: -17.715
tors. eta vs tors. theta energy: -23.600
Dist. restrs. and SS energy: 6.078 (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: 9
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -396.502323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.502323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.434077 (E_RNA)
where:
Base-Base interactions energy: -268.252
where: short stacking energy: -124.096
Base-Backbone interact. energy: 0.489
local terms energy: -135.671045
where:
bonds (distance) C4'-P energy: -23.487
bonds (distance) P-C4' energy: -29.567
flat angles C4'-P-C4' energy: -32.442
flat angles P-C4'-P energy: -17.068
tors. eta vs tors. theta energy: -33.107
Dist. restrs. and SS energy: 6.932 (S_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: 373
Temperature: 1.300000
Total energy: -290.553907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.553907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.525792 (E_RNA)
where:
Base-Base interactions energy: -162.015
where: short stacking energy: -78.909
Base-Backbone interact. energy: 1.284
local terms energy: -134.794823
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -34.934
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -20.420
tors. eta vs tors. theta energy: -19.834
Dist. restrs. and SS energy: 4.972 (S_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: 373
Temperature: 1.350000
Total energy: -238.036712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.036712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.724177 (E_RNA)
where:
Base-Base interactions energy: -145.683
where: short stacking energy: -71.525
Base-Backbone interact. energy: 0.253
local terms energy: -100.294880
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -22.771
flat angles P-C4'-P energy: -15.685
tors. eta vs tors. theta energy: -11.807
Dist. restrs. and SS energy: 7.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -581.549172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.549172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.246088 (E_RNA)
where:
Base-Base interactions energy: -398.386
where: short stacking energy: -178.627
Base-Backbone interact. energy: -0.004
local terms energy: -188.856033
where:
bonds (distance) C4'-P energy: -30.524
bonds (distance) P-C4' energy: -30.901
flat angles C4'-P-C4' energy: -37.635
flat angles P-C4'-P energy: -29.236
tors. eta vs tors. theta energy: -60.560
Dist. restrs. and SS energy: 5.697 (S_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: 374
Temperature: 0.950000
Total energy: -560.875205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.875205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.866060 (E_RNA)
where:
Base-Base interactions energy: -388.515
where: short stacking energy: -176.057
Base-Backbone interact. energy: -0.266
local terms energy: -178.455522
where:
bonds (distance) C4'-P energy: -28.197
bonds (distance) P-C4' energy: -36.221
flat angles C4'-P-C4' energy: -35.991
flat angles P-C4'-P energy: -24.494
tors. eta vs tors. theta energy: -53.552
Dist. restrs. and SS energy: 5.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -557.436091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.436091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.031478 (E_RNA)
where:
Base-Base interactions energy: -389.511
where: short stacking energy: -170.764
Base-Backbone interact. energy: 0.371
local terms energy: -173.891977
where:
bonds (distance) C4'-P energy: -33.303
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -35.159
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -51.255
Dist. restrs. and SS energy: 5.595 (S_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: 374
Temperature: 1.050000
Total energy: -516.313185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.313185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.578534 (E_RNA)
where:
Base-Base interactions energy: -357.079
where: short stacking energy: -148.883
Base-Backbone interact. energy: -0.243
local terms energy: -164.256753
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -27.037
flat angles C4'-P-C4' energy: -38.742
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -48.683
Dist. restrs. and SS energy: 5.265 (S_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: 374
Temperature: 1.100000
Total energy: -493.658181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.658181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.338863 (E_RNA)
where:
Base-Base interactions energy: -344.132
where: short stacking energy: -143.638
Base-Backbone interact. energy: -0.668
local terms energy: -156.537989
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -37.986
flat angles C4'-P-C4' energy: -27.617
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -40.449
Dist. restrs. and SS energy: 7.681 (S_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: 374
Temperature: 1.150000
Total energy: -436.650244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.650244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.222721 (E_RNA)
where:
Base-Base interactions energy: -286.427
where: short stacking energy: -139.897
Base-Backbone interact. energy: -1.572
local terms energy: -154.223774
where:
bonds (distance) C4'-P energy: -33.753
bonds (distance) P-C4' energy: -27.014
flat angles C4'-P-C4' energy: -34.084
flat angles P-C4'-P energy: -19.516
tors. eta vs tors. theta energy: -39.857
Dist. restrs. and SS energy: 5.572 (S_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: 374
Temperature: 1.200000
Total energy: -398.962032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.962032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.936165 (E_RNA)
where:
Base-Base interactions energy: -253.544
where: short stacking energy: -116.316
Base-Backbone interact. energy: 1.019
local terms energy: -151.411064
where:
bonds (distance) C4'-P energy: -26.626
bonds (distance) P-C4' energy: -28.053
flat angles C4'-P-C4' energy: -32.479
flat angles P-C4'-P energy: -27.262
tors. eta vs tors. theta energy: -36.991
Dist. restrs. and SS energy: 4.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -393.318251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.318251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.823977 (E_RNA)
where:
Base-Base interactions energy: -259.001
where: short stacking energy: -117.546
Base-Backbone interact. energy: -1.153
local terms energy: -139.669987
where:
bonds (distance) C4'-P energy: -30.712
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -24.308
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -39.065
Dist. restrs. and SS energy: 6.506 (S_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: 374
Temperature: 1.300000
Total energy: -294.931298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.931298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.657185 (E_RNA)
where:
Base-Base interactions energy: -199.555
where: short stacking energy: -93.860
Base-Backbone interact. energy: 0.187
local terms energy: -101.288700
where:
bonds (distance) C4'-P energy: -18.258
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -23.766
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -11.724
Dist. restrs. and SS energy: 5.726 (S_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: 374
Temperature: 1.350000
Total energy: -243.042375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.042375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.986708 (E_RNA)
where:
Base-Base interactions energy: -133.649
where: short stacking energy: -68.110
Base-Backbone interact. energy: 2.028
local terms energy: -119.365809
where:
bonds (distance) C4'-P energy: -32.194
bonds (distance) P-C4' energy: -23.407
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -26.542
tors. eta vs tors. theta energy: -8.227
Dist. restrs. and SS energy: 7.944 (S_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: 375
Temperature: 0.900000
Total energy: -583.398301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.398301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.229055 (E_RNA)
where:
Base-Base interactions energy: -401.046
where: short stacking energy: -185.563
Base-Backbone interact. energy: -0.292
local terms energy: -187.891060
where:
bonds (distance) C4'-P energy: -35.182
bonds (distance) P-C4' energy: -32.292
flat angles C4'-P-C4' energy: -35.307
flat angles P-C4'-P energy: -26.482
tors. eta vs tors. theta energy: -58.628
Dist. restrs. and SS energy: 5.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -562.722015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.722015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.857566 (E_RNA)
where:
Base-Base interactions energy: -397.443
where: short stacking energy: -183.397
Base-Backbone interact. energy: 1.711
local terms energy: -173.124918
where:
bonds (distance) C4'-P energy: -32.560
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -36.529
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -52.364
Dist. restrs. and SS energy: 6.136 (S_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: 375
Temperature: 1.000000
Total energy: -535.799233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.799233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.989886 (E_RNA)
where:
Base-Base interactions energy: -365.537
where: short stacking energy: -161.999
Base-Backbone interact. energy: -0.953
local terms energy: -175.500301
where:
bonds (distance) C4'-P energy: -32.305
bonds (distance) P-C4' energy: -36.102
flat angles C4'-P-C4' energy: -36.042
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -48.334
Dist. restrs. and SS energy: 6.191 (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: 2
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -528.011325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.011325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.620026 (E_RNA)
where:
Base-Base interactions energy: -362.542
where: short stacking energy: -163.753
Base-Backbone interact. energy: 3.862
local terms energy: -176.526708
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -31.476
flat angles C4'-P-C4' energy: -38.521
flat angles P-C4'-P energy: -27.371
tors. eta vs tors. theta energy: -51.250
Dist. restrs. and SS energy: 6.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -482.453164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.453164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.783079 (E_RNA)
where:
Base-Base interactions energy: -332.767
where: short stacking energy: -145.980
Base-Backbone interact. energy: -0.459
local terms energy: -156.960920
where:
bonds (distance) C4'-P energy: -18.652
bonds (distance) P-C4' energy: -32.527
flat angles C4'-P-C4' energy: -36.201
flat angles P-C4'-P energy: -27.759
tors. eta vs tors. theta energy: -41.821
Dist. restrs. and SS energy: 7.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -435.363970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.363970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.715311 (E_RNA)
where:
Base-Base interactions energy: -284.296
where: short stacking energy: -120.654
Base-Backbone interact. energy: -0.348
local terms energy: -158.071288
where:
bonds (distance) C4'-P energy: -32.980
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -34.415
flat angles P-C4'-P energy: -25.196
tors. eta vs tors. theta energy: -38.128
Dist. restrs. and SS energy: 7.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -402.968266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.775328 (E_RNA)
where:
Base-Base interactions energy: -263.054
where: short stacking energy: -127.104
Base-Backbone interact. energy: -0.219
local terms energy: -145.502736
where:
bonds (distance) C4'-P energy: -35.808
bonds (distance) P-C4' energy: -24.861
flat angles C4'-P-C4' energy: -25.928
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -34.405
Dist. restrs. and SS energy: 5.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -340.158535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.158535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.988979 (E_RNA)
where:
Base-Base interactions energy: -231.186
where: short stacking energy: -100.111
Base-Backbone interact. energy: -0.054
local terms energy: -117.748912
where:
bonds (distance) C4'-P energy: -18.621
bonds (distance) P-C4' energy: -24.874
flat angles C4'-P-C4' energy: -26.578
flat angles P-C4'-P energy: -17.671
tors. eta vs tors. theta energy: -30.005
Dist. restrs. and SS energy: 8.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -275.751988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.751988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.712175 (E_RNA)
where:
Base-Base interactions energy: -159.966
where: short stacking energy: -80.914
Base-Backbone interact. energy: -0.154
local terms energy: -120.592199
where:
bonds (distance) C4'-P energy: -25.402
bonds (distance) P-C4' energy: -32.078
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -14.532
tors. eta vs tors. theta energy: -17.328
Dist. restrs. and SS energy: 4.960 (S_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: 375
Temperature: 1.350000
Total energy: -258.428977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.428977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.731588 (E_RNA)
where:
Base-Base interactions energy: -150.406
where: short stacking energy: -70.541
Base-Backbone interact. energy: -0.981
local terms energy: -114.344428
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -29.076
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: -16.454
Dist. restrs. and SS energy: 7.303 (S_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: 376
Temperature: 0.900000
Total energy: -585.499691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.499691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.293502 (E_RNA)
where:
Base-Base interactions energy: -402.583
where: short stacking energy: -184.060
Base-Backbone interact. energy: -0.106
local terms energy: -188.856952
where:
bonds (distance) C4'-P energy: -32.619
bonds (distance) P-C4' energy: -31.062
flat angles C4'-P-C4' energy: -38.724
flat angles P-C4'-P energy: -28.465
tors. eta vs tors. theta energy: -57.988
Dist. restrs. and SS energy: 4.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -547.509019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.509019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.312648 (E_RNA)
where:
Base-Base interactions energy: -376.596
where: short stacking energy: -159.657
Base-Backbone interact. energy: 0.075
local terms energy: -177.146091
where:
bonds (distance) C4'-P energy: -33.884
bonds (distance) P-C4' energy: -36.591
flat angles C4'-P-C4' energy: -35.635
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -47.224
Dist. restrs. and SS energy: 5.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -515.946186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.946186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.578861 (E_RNA)
where:
Base-Base interactions energy: -365.755
where: short stacking energy: -163.600
Base-Backbone interact. energy: -0.432
local terms energy: -156.381209
where:
bonds (distance) C4'-P energy: -32.110
bonds (distance) P-C4' energy: -26.727
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -16.186
tors. eta vs tors. theta energy: -49.463
Dist. restrs. and SS energy: 5.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -526.557517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.557517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.969921 (E_RNA)
where:
Base-Base interactions energy: -349.292
where: short stacking energy: -150.652
Base-Backbone interact. energy: -1.425
local terms energy: -183.373706
where:
bonds (distance) C4'-P energy: -33.617
bonds (distance) P-C4' energy: -35.528
flat angles C4'-P-C4' energy: -34.217
flat angles P-C4'-P energy: -29.266
tors. eta vs tors. theta energy: -50.745
Dist. restrs. and SS energy: 7.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -489.646436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.646436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.912757 (E_RNA)
where:
Base-Base interactions energy: -340.707
where: short stacking energy: -147.224
Base-Backbone interact. energy: -0.184
local terms energy: -155.022196
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -21.026
tors. eta vs tors. theta energy: -44.937
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -436.958073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.958073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.872531 (E_RNA)
where:
Base-Base interactions energy: -290.956
where: short stacking energy: -121.997
Base-Backbone interact. energy: -0.604
local terms energy: -151.313248
where:
bonds (distance) C4'-P energy: -28.817
bonds (distance) P-C4' energy: -36.156
flat angles C4'-P-C4' energy: -21.864
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -37.571
Dist. restrs. and SS energy: 5.914 (S_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: 376
Temperature: 1.200000
Total energy: -392.501456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.501456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.737794 (E_RNA)
where:
Base-Base interactions energy: -266.101
where: short stacking energy: -122.281
Base-Backbone interact. energy: 0.306
local terms energy: -132.942178
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -26.792
flat angles C4'-P-C4' energy: -29.721
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -38.524
Dist. restrs. and SS energy: 6.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -359.557249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.557249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.788853 (E_RNA)
where:
Base-Base interactions energy: -241.468
where: short stacking energy: -110.489
Base-Backbone interact. energy: -0.354
local terms energy: -124.967766
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -21.909
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -18.354
tors. eta vs tors. theta energy: -28.276
Dist. restrs. and SS energy: 7.232 (S_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: 376
Temperature: 1.300000
Total energy: -293.592340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.592340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.421453 (E_RNA)
where:
Base-Base interactions energy: -177.301
where: short stacking energy: -77.766
Base-Backbone interact. energy: -0.663
local terms energy: -120.457419
where:
bonds (distance) C4'-P energy: -30.475
bonds (distance) P-C4' energy: -25.331
flat angles C4'-P-C4' energy: -28.787
flat angles P-C4'-P energy: -20.639
tors. eta vs tors. theta energy: -15.225
Dist. restrs. and SS energy: 4.829 (S_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: 376
Temperature: 1.350000
Total energy: -232.859506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.859506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.841515 (E_RNA)
where:
Base-Base interactions energy: -125.328
where: short stacking energy: -61.412
Base-Backbone interact. energy: -0.085
local terms energy: -114.428508
where:
bonds (distance) C4'-P energy: -32.595
bonds (distance) P-C4' energy: -31.145
flat angles C4'-P-C4' energy: -27.355
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -6.976
Dist. restrs. and SS energy: 6.982 (S_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: 377
Temperature: 0.900000
Total energy: -571.488562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.488562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.117295 (E_RNA)
where:
Base-Base interactions energy: -386.480
where: short stacking energy: -162.816
Base-Backbone interact. energy: -0.062
local terms energy: -190.574795
where:
bonds (distance) C4'-P energy: -34.454
bonds (distance) P-C4' energy: -34.827
flat angles C4'-P-C4' energy: -37.346
flat angles P-C4'-P energy: -27.140
tors. eta vs tors. theta energy: -56.807
Dist. restrs. and SS energy: 5.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -568.824904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.824904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.916946 (E_RNA)
where:
Base-Base interactions energy: -387.056
where: short stacking energy: -169.370
Base-Backbone interact. energy: 0.636
local terms energy: -188.497375
where:
bonds (distance) C4'-P energy: -35.425
bonds (distance) P-C4' energy: -36.894
flat angles C4'-P-C4' energy: -38.092
flat angles P-C4'-P energy: -25.738
tors. eta vs tors. theta energy: -52.348
Dist. restrs. and SS energy: 6.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -545.588600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.588600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.629758 (E_RNA)
where:
Base-Base interactions energy: -380.176
where: short stacking energy: -161.379
Base-Backbone interact. energy: -0.921
local terms energy: -170.907697
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -34.727
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -50.926
Dist. restrs. and SS energy: 6.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -535.530534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.530534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.379617 (E_RNA)
where:
Base-Base interactions energy: -381.307
where: short stacking energy: -169.135
Base-Backbone interact. energy: -0.148
local terms energy: -158.925184
where:
bonds (distance) C4'-P energy: -20.662
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -40.921
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -47.386
Dist. restrs. and SS energy: 4.849 (S_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: 377
Temperature: 1.100000
Total energy: -484.261959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.261959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.899153 (E_RNA)
where:
Base-Base interactions energy: -320.455
where: short stacking energy: -136.493
Base-Backbone interact. energy: -0.176
local terms energy: -170.267849
where:
bonds (distance) C4'-P energy: -29.869
bonds (distance) P-C4' energy: -34.951
flat angles C4'-P-C4' energy: -36.698
flat angles P-C4'-P energy: -21.237
tors. eta vs tors. theta energy: -47.513
Dist. restrs. and SS energy: 6.637 (S_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: 377
Temperature: 1.150000
Total energy: -453.738255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.738255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.807960 (E_RNA)
where:
Base-Base interactions energy: -304.302
where: short stacking energy: -137.804
Base-Backbone interact. energy: -1.115
local terms energy: -155.847773
where:
bonds (distance) C4'-P energy: -27.785
bonds (distance) P-C4' energy: -33.835
flat angles C4'-P-C4' energy: -29.372
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -44.852
Dist. restrs. and SS energy: 6.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -410.658145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.658145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.610505 (E_RNA)
where:
Base-Base interactions energy: -269.545
where: short stacking energy: -120.947
Base-Backbone interact. energy: -0.133
local terms energy: -146.932390
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -32.950
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -18.303
tors. eta vs tors. theta energy: -40.055
Dist. restrs. and SS energy: 5.952 (S_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: 377
Temperature: 1.250000
Total energy: -343.554208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.554208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.775100 (E_RNA)
where:
Base-Base interactions energy: -215.425
where: short stacking energy: -107.172
Base-Backbone interact. energy: 2.187
local terms energy: -137.537152
where:
bonds (distance) C4'-P energy: -27.197
bonds (distance) P-C4' energy: -34.461
flat angles C4'-P-C4' energy: -34.076
flat angles P-C4'-P energy: -24.083
tors. eta vs tors. theta energy: -17.721
Dist. restrs. and SS energy: 7.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -283.623203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.623203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.968551 (E_RNA)
where:
Base-Base interactions energy: -157.972
where: short stacking energy: -81.825
Base-Backbone interact. energy: -0.557
local terms energy: -129.439994
where:
bonds (distance) C4'-P energy: -33.914
bonds (distance) P-C4' energy: -24.126
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -18.406
Dist. restrs. and SS energy: 4.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -227.112071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.112071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.663433 (E_RNA)
where:
Base-Base interactions energy: -133.969
where: short stacking energy: -70.630
Base-Backbone interact. energy: -0.514
local terms energy: -104.180085
where:
bonds (distance) C4'-P energy: -24.908
bonds (distance) P-C4' energy: -31.759
flat angles C4'-P-C4' energy: -19.959
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -6.997
Dist. restrs. and SS energy: 11.551 (S_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: 378
Temperature: 0.900000
Total energy: -579.770785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.770785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.036934 (E_RNA)
where:
Base-Base interactions energy: -401.489
where: short stacking energy: -189.213
Base-Backbone interact. energy: -0.237
local terms energy: -185.517681
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -35.301
flat angles C4'-P-C4' energy: -38.576
flat angles P-C4'-P energy: -26.265
tors. eta vs tors. theta energy: -57.643
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -565.985974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.985974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.159312 (E_RNA)
where:
Base-Base interactions energy: -387.211
where: short stacking energy: -171.646
Base-Backbone interact. energy: -0.365
local terms energy: -184.583345
where:
bonds (distance) C4'-P energy: -29.422
bonds (distance) P-C4' energy: -38.642
flat angles C4'-P-C4' energy: -36.612
flat angles P-C4'-P energy: -26.034
tors. eta vs tors. theta energy: -53.873
Dist. restrs. and SS energy: 6.173 (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: 7
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -555.136840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.136840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.495595 (E_RNA)
where:
Base-Base interactions energy: -367.317
where: short stacking energy: -159.561
Base-Backbone interact. energy: 0.081
local terms energy: -193.890915
where:
bonds (distance) C4'-P energy: -41.182
bonds (distance) P-C4' energy: -36.707
flat angles C4'-P-C4' energy: -37.065
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -53.378
Dist. restrs. and SS energy: 5.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -526.002954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.002954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.419913 (E_RNA)
where:
Base-Base interactions energy: -363.499
where: short stacking energy: -155.897
Base-Backbone interact. energy: 0.419
local terms energy: -169.340364
where:
bonds (distance) C4'-P energy: -27.273
bonds (distance) P-C4' energy: -29.469
flat angles C4'-P-C4' energy: -36.985
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -51.808
Dist. restrs. and SS energy: 6.417 (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: 378
Temperature: 1.100000
Total energy: -491.020531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.020531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.894895 (E_RNA)
where:
Base-Base interactions energy: -348.555
where: short stacking energy: -147.364
Base-Backbone interact. energy: -1.195
local terms energy: -148.144422
where:
bonds (distance) C4'-P energy: -22.178
bonds (distance) P-C4' energy: -25.441
flat angles C4'-P-C4' energy: -39.149
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -40.486
Dist. restrs. and SS energy: 6.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -453.455230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.455230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.205006 (E_RNA)
where:
Base-Base interactions energy: -288.750
where: short stacking energy: -130.074
Base-Backbone interact. energy: -0.728
local terms energy: -172.727304
where:
bonds (distance) C4'-P energy: -30.095
bonds (distance) P-C4' energy: -37.739
flat angles C4'-P-C4' energy: -34.991
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -44.234
Dist. restrs. and SS energy: 8.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -418.794601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.794601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.890859 (E_RNA)
where:
Base-Base interactions energy: -285.702
where: short stacking energy: -137.734
Base-Backbone interact. energy: -2.014
local terms energy: -137.174812
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -28.708
flat angles C4'-P-C4' energy: -28.848
flat angles P-C4'-P energy: -17.798
tors. eta vs tors. theta energy: -35.117
Dist. restrs. and SS energy: 6.096 (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: 8
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -342.067886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.067886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.236600 (E_RNA)
where:
Base-Base interactions energy: -224.406
where: short stacking energy: -101.129
Base-Backbone interact. energy: -1.384
local terms energy: -126.446256
where:
bonds (distance) C4'-P energy: -25.972
bonds (distance) P-C4' energy: -35.734
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -12.648
tors. eta vs tors. theta energy: -20.696
Dist. restrs. and SS energy: 10.169 (S_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: 378
Temperature: 1.300000
Total energy: -289.659112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.659112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.193970 (E_RNA)
where:
Base-Base interactions energy: -185.139
where: short stacking energy: -77.961
Base-Backbone interact. energy: -1.197
local terms energy: -108.857933
where:
bonds (distance) C4'-P energy: -25.951
bonds (distance) P-C4' energy: -34.622
flat angles C4'-P-C4' energy: -13.544
flat angles P-C4'-P energy: -14.622
tors. eta vs tors. theta energy: -20.119
Dist. restrs. and SS energy: 5.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -229.323263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.323263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.486219 (E_RNA)
where:
Base-Base interactions energy: -131.303
where: short stacking energy: -71.258
Base-Backbone interact. energy: -0.854
local terms energy: -104.328321
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -21.172
flat angles C4'-P-C4' energy: -22.410
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -12.758
Dist. restrs. and SS energy: 7.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -584.145094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.145094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.226178 (E_RNA)
where:
Base-Base interactions energy: -398.759
where: short stacking energy: -178.917
Base-Backbone interact. energy: -0.294
local terms energy: -193.067706
where:
bonds (distance) C4'-P energy: -37.549
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -40.146
flat angles P-C4'-P energy: -28.780
tors. eta vs tors. theta energy: -58.254
Dist. restrs. and SS energy: 5.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -567.261232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.261232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.767845 (E_RNA)
where:
Base-Base interactions energy: -390.760
where: short stacking energy: -173.022
Base-Backbone interact. energy: 2.402
local terms energy: -184.817345
where:
bonds (distance) C4'-P energy: -39.178
bonds (distance) P-C4' energy: -37.977
flat angles C4'-P-C4' energy: -34.336
flat angles P-C4'-P energy: -18.598
tors. eta vs tors. theta energy: -54.729
Dist. restrs. and SS energy: 4.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -547.282054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.282054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.246472 (E_RNA)
where:
Base-Base interactions energy: -384.939
where: short stacking energy: -164.669
Base-Backbone interact. energy: -0.247
local terms energy: -168.090794
where:
bonds (distance) C4'-P energy: -29.298
bonds (distance) P-C4' energy: -26.414
flat angles C4'-P-C4' energy: -35.520
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -55.294
Dist. restrs. and SS energy: 5.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -533.905980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.905980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.177161 (E_RNA)
where:
Base-Base interactions energy: -366.085
where: short stacking energy: -163.680
Base-Backbone interact. energy: -0.376
local terms energy: -173.716563
where:
bonds (distance) C4'-P energy: -32.948
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -35.422
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -50.354
Dist. restrs. and SS energy: 6.271 (S_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: 379
Temperature: 1.100000
Total energy: -473.619927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.619927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.302598 (E_RNA)
where:
Base-Base interactions energy: -315.259
where: short stacking energy: -137.071
Base-Backbone interact. energy: 0.044
local terms energy: -165.087856
where:
bonds (distance) C4'-P energy: -28.644
bonds (distance) P-C4' energy: -38.358
flat angles C4'-P-C4' energy: -32.970
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -38.897
Dist. restrs. and SS energy: 6.683 (S_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: 379
Temperature: 1.150000
Total energy: -451.984316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.984316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.474287 (E_RNA)
where:
Base-Base interactions energy: -309.386
where: short stacking energy: -131.535
Base-Backbone interact. energy: -0.410
local terms energy: -147.678015
where:
bonds (distance) C4'-P energy: -30.270
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -32.493
flat angles P-C4'-P energy: -19.685
tors. eta vs tors. theta energy: -40.574
Dist. restrs. and SS energy: 5.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -421.405887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.405887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.290669 (E_RNA)
where:
Base-Base interactions energy: -288.470
where: short stacking energy: -123.137
Base-Backbone interact. energy: -1.087
local terms energy: -136.734460
where:
bonds (distance) C4'-P energy: -20.733
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -27.800
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -35.285
Dist. restrs. and SS energy: 4.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -335.220474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.220474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.967665 (E_RNA)
where:
Base-Base interactions energy: -211.980
where: short stacking energy: -85.802
Base-Backbone interact. energy: -0.389
local terms energy: -132.598569
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -32.644
flat angles C4'-P-C4' energy: -38.211
flat angles P-C4'-P energy: -12.218
tors. eta vs tors. theta energy: -24.727
Dist. restrs. and SS energy: 9.747 (S_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: 379
Temperature: 1.300000
Total energy: -288.101091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.101091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.138541 (E_RNA)
where:
Base-Base interactions energy: -178.904
where: short stacking energy: -66.348
Base-Backbone interact. energy: -3.736
local terms energy: -112.497726
where:
bonds (distance) C4'-P energy: -33.700
bonds (distance) P-C4' energy: -33.974
flat angles C4'-P-C4' energy: -16.515
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -7.485
Dist. restrs. and SS energy: 7.037 (S_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: 379
Temperature: 1.350000
Total energy: -268.764634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.764634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.111628 (E_RNA)
where:
Base-Base interactions energy: -151.891
where: short stacking energy: -69.488
Base-Backbone interact. energy: -0.113
local terms energy: -122.107198
where:
bonds (distance) C4'-P energy: -34.889
bonds (distance) P-C4' energy: -33.073
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -12.020
tors. eta vs tors. theta energy: -14.117
Dist. restrs. and SS energy: 5.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -587.713837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.713837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.412495 (E_RNA)
where:
Base-Base interactions energy: -405.902
where: short stacking energy: -180.405
Base-Backbone interact. energy: -0.093
local terms energy: -187.752297
where:
bonds (distance) C4'-P energy: -32.499
bonds (distance) P-C4' energy: -35.243
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -28.659
tors. eta vs tors. theta energy: -58.316
Dist. restrs. and SS energy: 4.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -560.455201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.455201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.896222 (E_RNA)
where:
Base-Base interactions energy: -391.341
where: short stacking energy: -159.125
Base-Backbone interact. energy: 1.162
local terms energy: -178.533706
where:
bonds (distance) C4'-P energy: -34.842
bonds (distance) P-C4' energy: -33.990
flat angles C4'-P-C4' energy: -28.621
flat angles P-C4'-P energy: -29.174
tors. eta vs tors. theta energy: -51.906
Dist. restrs. and SS energy: 6.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -535.449050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.449050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.011221 (E_RNA)
where:
Base-Base interactions energy: -368.329
where: short stacking energy: -162.488
Base-Backbone interact. energy: -0.132
local terms energy: -174.502391
where:
bonds (distance) C4'-P energy: -30.398
bonds (distance) P-C4' energy: -37.508
flat angles C4'-P-C4' energy: -32.669
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -47.948
Dist. restrs. and SS energy: 5.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -551.060802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.060802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.128574 (E_RNA)
where:
Base-Base interactions energy: -380.694
where: short stacking energy: -162.374
Base-Backbone interact. energy: -0.560
local terms energy: -176.874547
where:
bonds (distance) C4'-P energy: -32.408
bonds (distance) P-C4' energy: -29.561
flat angles C4'-P-C4' energy: -34.908
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -55.539
Dist. restrs. and SS energy: 7.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -474.176723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.176723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.499077 (E_RNA)
where:
Base-Base interactions energy: -329.165
where: short stacking energy: -145.418
Base-Backbone interact. energy: -0.691
local terms energy: -150.643348
where:
bonds (distance) C4'-P energy: -23.133
bonds (distance) P-C4' energy: -33.676
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -18.833
tors. eta vs tors. theta energy: -44.126
Dist. restrs. and SS energy: 6.322 (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: 10
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -455.870731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.870731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.756040 (E_RNA)
where:
Base-Base interactions energy: -300.601
where: short stacking energy: -132.248
Base-Backbone interact. energy: -0.250
local terms energy: -161.904849
where:
bonds (distance) C4'-P energy: -30.093
bonds (distance) P-C4' energy: -31.217
flat angles C4'-P-C4' energy: -37.629
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -38.610
Dist. restrs. and SS energy: 6.885 (S_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: 380
Temperature: 1.200000
Total energy: -426.199583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.199583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.040032 (E_RNA)
where:
Base-Base interactions energy: -280.702
where: short stacking energy: -139.160
Base-Backbone interact. energy: -0.521
local terms energy: -149.817165
where:
bonds (distance) C4'-P energy: -28.390
bonds (distance) P-C4' energy: -35.064
flat angles C4'-P-C4' energy: -28.237
flat angles P-C4'-P energy: -18.352
tors. eta vs tors. theta energy: -39.774
Dist. restrs. and SS energy: 4.840 (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: 380
Temperature: 1.250000
Total energy: -336.575874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.575874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.398792 (E_RNA)
where:
Base-Base interactions energy: -218.243
where: short stacking energy: -101.778
Base-Backbone interact. energy: 0.132
local terms energy: -128.287649
where:
bonds (distance) C4'-P energy: -24.591
bonds (distance) P-C4' energy: -30.018
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -22.637
tors. eta vs tors. theta energy: -23.292
Dist. restrs. and SS energy: 9.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -337.496353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.496353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.198646 (E_RNA)
where:
Base-Base interactions energy: -206.008
where: short stacking energy: -93.183
Base-Backbone interact. energy: -0.858
local terms energy: -135.399135
where:
bonds (distance) C4'-P energy: -31.553
bonds (distance) P-C4' energy: -32.211
flat angles C4'-P-C4' energy: -33.119
flat angles P-C4'-P energy: -18.842
tors. eta vs tors. theta energy: -19.673
Dist. restrs. and SS energy: 4.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -288.733873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.733873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.090648 (E_RNA)
where:
Base-Base interactions energy: -169.173
where: short stacking energy: -82.578
Base-Backbone interact. energy: -0.060
local terms energy: -123.858005
where:
bonds (distance) C4'-P energy: -29.584
bonds (distance) P-C4' energy: -32.704
flat angles C4'-P-C4' energy: -28.091
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -17.587
Dist. restrs. and SS energy: 4.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -568.014949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.014949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.735761 (E_RNA)
where:
Base-Base interactions energy: -396.935
where: short stacking energy: -173.306
Base-Backbone interact. energy: -1.345
local terms energy: -177.042791
where:
bonds (distance) C4'-P energy: -32.255
bonds (distance) P-C4' energy: -31.372
flat angles C4'-P-C4' energy: -37.393
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -53.497
Dist. restrs. and SS energy: 5.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -542.816707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.816707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.406898 (E_RNA)
where:
Base-Base interactions energy: -383.783
where: short stacking energy: -158.776
Base-Backbone interact. energy: -0.921
local terms energy: -165.170673
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -34.535
flat angles C4'-P-C4' energy: -32.738
flat angles P-C4'-P energy: -21.707
tors. eta vs tors. theta energy: -49.319
Dist. restrs. and SS energy: 6.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -526.568782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.568782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.138756 (E_RNA)
where:
Base-Base interactions energy: -363.858
where: short stacking energy: -153.802
Base-Backbone interact. energy: -0.193
local terms energy: -167.871442
where:
bonds (distance) C4'-P energy: -34.046
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -33.734
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 4.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -570.030838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.030838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.745063 (E_RNA)
where:
Base-Base interactions energy: -394.617
where: short stacking energy: -175.218
Base-Backbone interact. energy: -0.655
local terms energy: -179.473521
where:
bonds (distance) C4'-P energy: -32.264
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -39.216
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -60.491
Dist. restrs. and SS energy: 4.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -489.692525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.692525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.722624 (E_RNA)
where:
Base-Base interactions energy: -334.155
where: short stacking energy: -141.627
Base-Backbone interact. energy: -0.261
local terms energy: -161.306860
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -39.545
flat angles C4'-P-C4' energy: -34.921
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -39.980
Dist. restrs. and SS energy: 6.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -455.680990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.680990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.485305 (E_RNA)
where:
Base-Base interactions energy: -307.985
where: short stacking energy: -140.299
Base-Backbone interact. energy: -0.027
local terms energy: -153.472946
where:
bonds (distance) C4'-P energy: -24.957
bonds (distance) P-C4' energy: -39.134
flat angles C4'-P-C4' energy: -28.855
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -40.815
Dist. restrs. and SS energy: 5.804 (S_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: 381
Temperature: 1.200000
Total energy: -420.819888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.819888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.056191 (E_RNA)
where:
Base-Base interactions energy: -299.828
where: short stacking energy: -134.395
Base-Backbone interact. energy: -0.508
local terms energy: -126.719913
where:
bonds (distance) C4'-P energy: -23.252
bonds (distance) P-C4' energy: -26.427
flat angles C4'-P-C4' energy: -25.646
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -37.269
Dist. restrs. and SS energy: 6.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -318.794089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.794089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.538311 (E_RNA)
where:
Base-Base interactions energy: -197.253
where: short stacking energy: -75.515
Base-Backbone interact. energy: -0.369
local terms energy: -127.916047
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -36.890
flat angles C4'-P-C4' energy: -33.208
flat angles P-C4'-P energy: -15.903
tors. eta vs tors. theta energy: -17.639
Dist. restrs. and SS energy: 6.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -293.324357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.324357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.648985 (E_RNA)
where:
Base-Base interactions energy: -186.252
where: short stacking energy: -86.259
Base-Backbone interact. energy: -0.799
local terms energy: -112.597939
where:
bonds (distance) C4'-P energy: -24.474
bonds (distance) P-C4' energy: -27.075
flat angles C4'-P-C4' energy: -22.449
flat angles P-C4'-P energy: -17.602
tors. eta vs tors. theta energy: -20.998
Dist. restrs. and SS energy: 6.325 (S_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: 381
Temperature: 1.350000
Total energy: -287.510929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.510929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.505157 (E_RNA)
where:
Base-Base interactions energy: -172.425
where: short stacking energy: -84.742
Base-Backbone interact. energy: -3.424
local terms energy: -118.656303
where:
bonds (distance) C4'-P energy: -26.537
bonds (distance) P-C4' energy: -22.348
flat angles C4'-P-C4' energy: -24.316
flat angles P-C4'-P energy: -26.058
tors. eta vs tors. theta energy: -19.397
Dist. restrs. and SS energy: 6.994 (S_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: 382
Temperature: 0.900000
Total energy: -552.439616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.439616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.790483 (E_RNA)
where:
Base-Base interactions energy: -375.738
where: short stacking energy: -157.901
Base-Backbone interact. energy: -0.106
local terms energy: -181.945877
where:
bonds (distance) C4'-P energy: -33.399
bonds (distance) P-C4' energy: -37.261
flat angles C4'-P-C4' energy: -36.034
flat angles P-C4'-P energy: -27.164
tors. eta vs tors. theta energy: -48.089
Dist. restrs. and SS energy: 5.351 (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: 4
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -568.093722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.093722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.641274 (E_RNA)
where:
Base-Base interactions energy: -400.531
where: short stacking energy: -177.693
Base-Backbone interact. energy: -0.850
local terms energy: -173.259658
where:
bonds (distance) C4'-P energy: -30.592
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -34.141
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -57.816
Dist. restrs. and SS energy: 6.548 (S_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: 382
Temperature: 1.000000
Total energy: -560.113394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.113394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.040679 (E_RNA)
where:
Base-Base interactions energy: -387.577
where: short stacking energy: -174.859
Base-Backbone interact. energy: 0.518
local terms energy: -178.981807
where:
bonds (distance) C4'-P energy: -33.605
bonds (distance) P-C4' energy: -29.763
flat angles C4'-P-C4' energy: -33.912
flat angles P-C4'-P energy: -28.961
tors. eta vs tors. theta energy: -52.741
Dist. restrs. and SS energy: 5.927 (S_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: 382
Temperature: 1.050000
Total energy: -504.701361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.701361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.053505 (E_RNA)
where:
Base-Base interactions energy: -332.154
where: short stacking energy: -146.910
Base-Backbone interact. energy: -0.019
local terms energy: -177.880567
where:
bonds (distance) C4'-P energy: -37.013
bonds (distance) P-C4' energy: -32.725
flat angles C4'-P-C4' energy: -37.352
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -48.710
Dist. restrs. and SS energy: 5.352 (S_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: 382
Temperature: 1.100000
Total energy: -485.951939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.951939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.236554 (E_RNA)
where:
Base-Base interactions energy: -332.834
where: short stacking energy: -133.374
Base-Backbone interact. energy: -0.193
local terms energy: -161.988700
where:
bonds (distance) C4'-P energy: -23.257
bonds (distance) P-C4' energy: -34.910
flat angles C4'-P-C4' energy: -36.984
flat angles P-C4'-P energy: -27.709
tors. eta vs tors. theta energy: -39.130
Dist. restrs. and SS energy: 7.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -427.792719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.792719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.591487 (E_RNA)
where:
Base-Base interactions energy: -278.484
where: short stacking energy: -131.103
Base-Backbone interact. energy: -0.212
local terms energy: -154.895806
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -37.529
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -21.583
tors. eta vs tors. theta energy: -40.657
Dist. restrs. and SS energy: 5.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -401.456988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.456988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.372259 (E_RNA)
where:
Base-Base interactions energy: -262.582
where: short stacking energy: -113.479
Base-Backbone interact. energy: -2.162
local terms energy: -142.627772
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -35.667
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -29.554
Dist. restrs. and SS energy: 5.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -334.180357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.180357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.895167 (E_RNA)
where:
Base-Base interactions energy: -223.588
where: short stacking energy: -87.196
Base-Backbone interact. energy: -1.331
local terms energy: -118.975914
where:
bonds (distance) C4'-P energy: -24.012
bonds (distance) P-C4' energy: -28.115
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -18.203
tors. eta vs tors. theta energy: -15.302
Dist. restrs. and SS energy: 9.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -294.504465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.504465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.776938 (E_RNA)
where:
Base-Base interactions energy: -182.446
where: short stacking energy: -85.302
Base-Backbone interact. energy: 1.853
local terms energy: -118.183926
where:
bonds (distance) C4'-P energy: -30.114
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -18.376
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -18.992
Dist. restrs. and SS energy: 4.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -285.759873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.759873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.691227 (E_RNA)
where:
Base-Base interactions energy: -169.068
where: short stacking energy: -93.972
Base-Backbone interact. energy: -0.995
local terms energy: -122.628683
where:
bonds (distance) C4'-P energy: -27.000
bonds (distance) P-C4' energy: -23.915
flat angles C4'-P-C4' energy: -24.632
flat angles P-C4'-P energy: -19.691
tors. eta vs tors. theta energy: -27.390
Dist. restrs. and SS energy: 6.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -561.319873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.319873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.249231 (E_RNA)
where:
Base-Base interactions energy: -375.343
where: short stacking energy: -161.812
Base-Backbone interact. energy: -0.060
local terms energy: -191.964642
where:
bonds (distance) C4'-P energy: -34.682
bonds (distance) P-C4' energy: -39.473
flat angles C4'-P-C4' energy: -38.554
flat angles P-C4'-P energy: -27.041
tors. eta vs tors. theta energy: -52.214
Dist. restrs. and SS energy: 5.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -559.325786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.325786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.152780 (E_RNA)
where:
Base-Base interactions energy: -383.716
where: short stacking energy: -173.987
Base-Backbone interact. energy: -0.004
local terms energy: -181.432762
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -34.140
flat angles C4'-P-C4' energy: -33.495
flat angles P-C4'-P energy: -26.563
tors. eta vs tors. theta energy: -58.065
Dist. restrs. and SS energy: 5.827 (S_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: 383
Temperature: 1.000000
Total energy: -559.508732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.508732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.490811 (E_RNA)
where:
Base-Base interactions energy: -386.036
where: short stacking energy: -170.832
Base-Backbone interact. energy: 0.126
local terms energy: -178.581376
where:
bonds (distance) C4'-P energy: -32.223
bonds (distance) P-C4' energy: -36.147
flat angles C4'-P-C4' energy: -31.335
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -52.274
Dist. restrs. and SS energy: 4.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -535.017492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.017492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.041386 (E_RNA)
where:
Base-Base interactions energy: -368.354
where: short stacking energy: -163.487
Base-Backbone interact. energy: -0.870
local terms energy: -171.282364
where:
bonds (distance) C4'-P energy: -28.915
bonds (distance) P-C4' energy: -33.322
flat angles C4'-P-C4' energy: -35.964
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -48.978
Dist. restrs. and SS energy: 5.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -466.598191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.598191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.048663 (E_RNA)
where:
Base-Base interactions energy: -308.916
where: short stacking energy: -138.398
Base-Backbone interact. energy: -0.720
local terms energy: -165.412187
where:
bonds (distance) C4'-P energy: -34.896
bonds (distance) P-C4' energy: -32.214
flat angles C4'-P-C4' energy: -29.655
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -42.723
Dist. restrs. and SS energy: 8.450 (S_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: 383
Temperature: 1.150000
Total energy: -440.159708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.159708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.218867 (E_RNA)
where:
Base-Base interactions energy: -290.621
where: short stacking energy: -127.310
Base-Backbone interact. energy: -0.293
local terms energy: -155.305343
where:
bonds (distance) C4'-P energy: -37.212
bonds (distance) P-C4' energy: -29.176
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -17.303
tors. eta vs tors. theta energy: -39.720
Dist. restrs. and SS energy: 6.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -399.168144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.168144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.941617 (E_RNA)
where:
Base-Base interactions energy: -249.624
where: short stacking energy: -97.014
Base-Backbone interact. energy: -0.318
local terms energy: -153.999710
where:
bonds (distance) C4'-P energy: -32.395
bonds (distance) P-C4' energy: -31.524
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -27.913
tors. eta vs tors. theta energy: -29.113
Dist. restrs. and SS energy: 4.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -336.882408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.882408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.109356 (E_RNA)
where:
Base-Base interactions energy: -208.692
where: short stacking energy: -92.227
Base-Backbone interact. energy: -0.670
local terms energy: -137.675991
where:
bonds (distance) C4'-P energy: -33.391
bonds (distance) P-C4' energy: -29.246
flat angles C4'-P-C4' energy: -28.058
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -26.353
Dist. restrs. and SS energy: 9.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -283.022384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.022384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.513159 (E_RNA)
where:
Base-Base interactions energy: -164.291
where: short stacking energy: -84.748
Base-Backbone interact. energy: -1.042
local terms energy: -123.180571
where:
bonds (distance) C4'-P energy: -28.187
bonds (distance) P-C4' energy: -25.506
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -19.136
Dist. restrs. and SS energy: 5.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -239.015690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.015690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.385254 (E_RNA)
where:
Base-Base interactions energy: -134.901
where: short stacking energy: -57.265
Base-Backbone interact. energy: -1.442
local terms energy: -108.042177
where:
bonds (distance) C4'-P energy: -32.308
bonds (distance) P-C4' energy: -33.707
flat angles C4'-P-C4' energy: -28.890
flat angles P-C4'-P energy: -12.758
tors. eta vs tors. theta energy: -0.379
Dist. restrs. and SS energy: 5.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -558.671847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.671847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.305094 (E_RNA)
where:
Base-Base interactions energy: -384.222
where: short stacking energy: -160.664
Base-Backbone interact. energy: -0.320
local terms energy: -180.825813
where:
bonds (distance) C4'-P energy: -32.300
bonds (distance) P-C4' energy: -35.895
flat angles C4'-P-C4' energy: -35.714
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -52.322
Dist. restrs. and SS energy: 6.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -557.250669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.250669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.929065 (E_RNA)
where:
Base-Base interactions energy: -381.314
where: short stacking energy: -166.564
Base-Backbone interact. energy: -0.035
local terms energy: -181.580037
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -34.270
flat angles C4'-P-C4' energy: -37.840
flat angles P-C4'-P energy: -27.766
tors. eta vs tors. theta energy: -54.683
Dist. restrs. and SS energy: 5.678 (S_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: 384
Temperature: 1.000000
Total energy: -554.408748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.408748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.435034 (E_RNA)
where:
Base-Base interactions energy: -382.735
where: short stacking energy: -173.450
Base-Backbone interact. energy: 0.389
local terms energy: -178.366838
where:
bonds (distance) C4'-P energy: -35.420
bonds (distance) P-C4' energy: -26.057
flat angles C4'-P-C4' energy: -37.667
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -58.731
Dist. restrs. and SS energy: 6.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -545.131823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.131823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.023892 (E_RNA)
where:
Base-Base interactions energy: -378.821
where: short stacking energy: -162.577
Base-Backbone interact. energy: -0.074
local terms energy: -174.199073
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -36.439
flat angles C4'-P-C4' energy: -38.585
flat angles P-C4'-P energy: -22.900
tors. eta vs tors. theta energy: -49.340
Dist. restrs. and SS energy: 5.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -490.638712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.638712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.915146 (E_RNA)
where:
Base-Base interactions energy: -338.809
where: short stacking energy: -146.705
Base-Backbone interact. energy: -0.473
local terms energy: -157.633270
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -36.141
flat angles C4'-P-C4' energy: -31.484
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -48.090
Dist. restrs. and SS energy: 6.276 (S_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: 384
Temperature: 1.150000
Total energy: -438.560685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.560685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.191708 (E_RNA)
where:
Base-Base interactions energy: -280.754
where: short stacking energy: -131.739
Base-Backbone interact. energy: -1.045
local terms energy: -163.392746
where:
bonds (distance) C4'-P energy: -19.821
bonds (distance) P-C4' energy: -38.510
flat angles C4'-P-C4' energy: -36.856
flat angles P-C4'-P energy: -30.779
tors. eta vs tors. theta energy: -37.427
Dist. restrs. and SS energy: 6.631 (S_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: 384
Temperature: 1.200000
Total energy: -410.144282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.144282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.658483 (E_RNA)
where:
Base-Base interactions energy: -266.970
where: short stacking energy: -130.266
Base-Backbone interact. energy: -0.171
local terms energy: -150.518034
where:
bonds (distance) C4'-P energy: -29.176
bonds (distance) P-C4' energy: -32.829
flat angles C4'-P-C4' energy: -33.679
flat angles P-C4'-P energy: -16.777
tors. eta vs tors. theta energy: -38.057
Dist. restrs. and SS energy: 7.514 (S_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: 384
Temperature: 1.250000
Total energy: -349.842579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.842579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.781782 (E_RNA)
where:
Base-Base interactions energy: -222.863
where: short stacking energy: -97.303
Base-Backbone interact. energy: -0.289
local terms energy: -134.630294
where:
bonds (distance) C4'-P energy: -26.170
bonds (distance) P-C4' energy: -29.448
flat angles C4'-P-C4' energy: -28.771
flat angles P-C4'-P energy: -29.840
tors. eta vs tors. theta energy: -20.403
Dist. restrs. and SS energy: 7.939 (S_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: 384
Temperature: 1.300000
Total energy: -323.424102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.424102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.219601 (E_RNA)
where:
Base-Base interactions energy: -211.513
where: short stacking energy: -101.956
Base-Backbone interact. energy: -1.469
local terms energy: -116.237455
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -20.083
flat angles C4'-P-C4' energy: -26.852
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -27.599
Dist. restrs. and SS energy: 5.795 (S_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: 384
Temperature: 1.350000
Total energy: -214.317245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.317245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.578291 (E_RNA)
where:
Base-Base interactions energy: -113.081
where: short stacking energy: -64.069
Base-Backbone interact. energy: -2.220
local terms energy: -110.277294
where:
bonds (distance) C4'-P energy: -29.102
bonds (distance) P-C4' energy: -25.835
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -5.148
tors. eta vs tors. theta energy: -17.849
Dist. restrs. and SS energy: 11.261 (S_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: 385
Temperature: 0.900000
Total energy: -555.688713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.688713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.603058 (E_RNA)
where:
Base-Base interactions energy: -378.155
where: short stacking energy: -171.443
Base-Backbone interact. energy: -0.281
local terms energy: -184.548254
where:
bonds (distance) C4'-P energy: -28.245
bonds (distance) P-C4' energy: -35.721
flat angles C4'-P-C4' energy: -43.105
flat angles P-C4'-P energy: -25.157
tors. eta vs tors. theta energy: -52.320
Dist. restrs. and SS energy: 6.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -562.626108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.626108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.856332 (E_RNA)
where:
Base-Base interactions energy: -384.345
where: short stacking energy: -167.491
Base-Backbone interact. energy: -0.424
local terms energy: -184.087172
where:
bonds (distance) C4'-P energy: -34.612
bonds (distance) P-C4' energy: -32.054
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -25.600
tors. eta vs tors. theta energy: -59.229
Dist. restrs. and SS energy: 6.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -539.087397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.087397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.433779 (E_RNA)
where:
Base-Base interactions energy: -376.648
where: short stacking energy: -154.723
Base-Backbone interact. energy: -0.065
local terms energy: -168.345725
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -31.769
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -26.501
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 5.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -543.147990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.147990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.720515 (E_RNA)
where:
Base-Base interactions energy: -383.226
where: short stacking energy: -170.536
Base-Backbone interact. energy: -0.507
local terms energy: -166.636414
where:
bonds (distance) C4'-P energy: -29.878
bonds (distance) P-C4' energy: -33.544
flat angles C4'-P-C4' energy: -32.816
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -52.093
Dist. restrs. and SS energy: 5.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -457.776413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.776413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.357260 (E_RNA)
where:
Base-Base interactions energy: -303.684
where: short stacking energy: -138.645
Base-Backbone interact. energy: -0.220
local terms energy: -160.487682
where:
bonds (distance) C4'-P energy: -35.463
bonds (distance) P-C4' energy: -34.980
flat angles C4'-P-C4' energy: -26.878
flat angles P-C4'-P energy: -17.545
tors. eta vs tors. theta energy: -45.623
Dist. restrs. and SS energy: 6.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -452.103827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.103827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.840266 (E_RNA)
where:
Base-Base interactions energy: -302.916
where: short stacking energy: -134.190
Base-Backbone interact. energy: 0.710
local terms energy: -155.634188
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -31.086
flat angles C4'-P-C4' energy: -35.406
flat angles P-C4'-P energy: -20.202
tors. eta vs tors. theta energy: -41.269
Dist. restrs. and SS energy: 5.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -397.352475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.352475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.801331 (E_RNA)
where:
Base-Base interactions energy: -265.033
where: short stacking energy: -118.100
Base-Backbone interact. energy: -0.268
local terms energy: -137.499915
where:
bonds (distance) C4'-P energy: -32.480
bonds (distance) P-C4' energy: -15.878
flat angles C4'-P-C4' energy: -28.500
flat angles P-C4'-P energy: -24.159
tors. eta vs tors. theta energy: -36.484
Dist. restrs. and SS energy: 5.449 (S_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: 385
Temperature: 1.250000
Total energy: -348.172849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.172849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.969565 (E_RNA)
where:
Base-Base interactions energy: -226.248
where: short stacking energy: -104.183
Base-Backbone interact. energy: -1.128
local terms energy: -127.593520
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -20.033
flat angles C4'-P-C4' energy: -28.488
flat angles P-C4'-P energy: -25.131
tors. eta vs tors. theta energy: -26.480
Dist. restrs. and SS energy: 6.797 (S_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: 385
Temperature: 1.300000
Total energy: -294.118837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.118837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.389112 (E_RNA)
where:
Base-Base interactions energy: -170.093
where: short stacking energy: -78.187
Base-Backbone interact. energy: 0.753
local terms energy: -131.049133
where:
bonds (distance) C4'-P energy: -32.571
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -27.032
flat angles P-C4'-P energy: -26.199
tors. eta vs tors. theta energy: -17.321
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -188.645036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.645036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.041751 (E_RNA)
where:
Base-Base interactions energy: -94.471
where: short stacking energy: -53.189
Base-Backbone interact. energy: -0.562
local terms energy: -106.009064
where:
bonds (distance) C4'-P energy: -28.826
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -26.320
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -1.292
Dist. restrs. and SS energy: 12.397 (S_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: 386
Temperature: 0.900000
Total energy: -598.876133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.876133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.914169 (E_RNA)
where:
Base-Base interactions energy: -402.399
where: short stacking energy: -179.044
Base-Backbone interact. energy: -0.426
local terms energy: -201.782969
where:
bonds (distance) C4'-P energy: -38.154
bonds (distance) P-C4' energy: -35.976
flat angles C4'-P-C4' energy: -37.781
flat angles P-C4'-P energy: -29.900
tors. eta vs tors. theta energy: -59.972
Dist. restrs. and SS energy: 5.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -527.839130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.839130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.510005 (E_RNA)
where:
Base-Base interactions energy: -352.444
where: short stacking energy: -163.721
Base-Backbone interact. energy: -0.161
local terms energy: -180.904956
where:
bonds (distance) C4'-P energy: -32.312
bonds (distance) P-C4' energy: -32.071
flat angles C4'-P-C4' energy: -37.326
flat angles P-C4'-P energy: -27.233
tors. eta vs tors. theta energy: -51.963
Dist. restrs. and SS energy: 5.671 (S_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: 386
Temperature: 1.000000
Total energy: -539.948082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.948082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.419720 (E_RNA)
where:
Base-Base interactions energy: -371.003
where: short stacking energy: -153.961
Base-Backbone interact. energy: -0.199
local terms energy: -175.217693
where:
bonds (distance) C4'-P energy: -28.885
bonds (distance) P-C4' energy: -37.764
flat angles C4'-P-C4' energy: -33.138
flat angles P-C4'-P energy: -26.351
tors. eta vs tors. theta energy: -49.080
Dist. restrs. and SS energy: 6.472 (S_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: 386
Temperature: 1.050000
Total energy: -529.068039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.068039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.791231 (E_RNA)
where:
Base-Base interactions energy: -354.319
where: short stacking energy: -158.945
Base-Backbone interact. energy: -0.224
local terms energy: -180.431411
where:
bonds (distance) C4'-P energy: -38.109
bonds (distance) P-C4' energy: -31.882
flat angles C4'-P-C4' energy: -37.400
flat angles P-C4'-P energy: -22.466
tors. eta vs tors. theta energy: -50.574
Dist. restrs. and SS energy: 5.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -451.342999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.342999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.732040 (E_RNA)
where:
Base-Base interactions energy: -323.028
where: short stacking energy: -149.864
Base-Backbone interact. energy: -0.072
local terms energy: -134.631976
where:
bonds (distance) C4'-P energy: -24.397
bonds (distance) P-C4' energy: -22.859
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -14.142
tors. eta vs tors. theta energy: -40.918
Dist. restrs. and SS energy: 6.389 (S_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: 386
Temperature: 1.150000
Total energy: -464.730292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.730292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.325325 (E_RNA)
where:
Base-Base interactions energy: -326.618
where: short stacking energy: -136.068
Base-Backbone interact. energy: -0.442
local terms energy: -144.264661
where:
bonds (distance) C4'-P energy: -19.787
bonds (distance) P-C4' energy: -32.430
flat angles C4'-P-C4' energy: -34.384
flat angles P-C4'-P energy: -22.492
tors. eta vs tors. theta energy: -35.171
Dist. restrs. and SS energy: 6.595 (S_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: 386
Temperature: 1.200000
Total energy: -408.345138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.345138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.310326 (E_RNA)
where:
Base-Base interactions energy: -266.515
where: short stacking energy: -116.087
Base-Backbone interact. energy: -0.220
local terms energy: -147.026825
where:
bonds (distance) C4'-P energy: -26.537
bonds (distance) P-C4' energy: -27.574
flat angles C4'-P-C4' energy: -35.862
flat angles P-C4'-P energy: -24.616
tors. eta vs tors. theta energy: -32.438
Dist. restrs. and SS energy: 4.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -366.172645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.172645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.164985 (E_RNA)
where:
Base-Base interactions energy: -237.753
where: short stacking energy: -104.365
Base-Backbone interact. energy: -0.147
local terms energy: -134.264782
where:
bonds (distance) C4'-P energy: -26.269
bonds (distance) P-C4' energy: -32.284
flat angles C4'-P-C4' energy: -31.138
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -20.934
Dist. restrs. and SS energy: 5.992 (S_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: 386
Temperature: 1.300000
Total energy: -290.899702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.899702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.044357 (E_RNA)
where:
Base-Base interactions energy: -169.165
where: short stacking energy: -82.789
Base-Backbone interact. energy: -0.252
local terms energy: -126.626536
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -15.567
Dist. restrs. and SS energy: 5.145 (S_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: 386
Temperature: 1.350000
Total energy: -191.866568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.866568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.669724 (E_RNA)
where:
Base-Base interactions energy: -100.299
where: short stacking energy: -54.253
Base-Backbone interact. energy: -0.774
local terms energy: -98.596421
where:
bonds (distance) C4'-P energy: -31.574
bonds (distance) P-C4' energy: -35.736
flat angles C4'-P-C4' energy: -17.645
flat angles P-C4'-P energy: -12.851
tors. eta vs tors. theta energy: -0.790
Dist. restrs. and SS energy: 7.803 (S_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: 387
Temperature: 0.900000
Total energy: -582.331237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.331237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.251332 (E_RNA)
where:
Base-Base interactions energy: -402.970
where: short stacking energy: -168.768
Base-Backbone interact. energy: -0.943
local terms energy: -183.338929
where:
bonds (distance) C4'-P energy: -34.231
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -41.313
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -54.974
Dist. restrs. and SS energy: 4.920 (S_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: 387
Temperature: 0.950000
Total energy: -561.189668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.189668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.094906 (E_RNA)
where:
Base-Base interactions energy: -402.432
where: short stacking energy: -172.588
Base-Backbone interact. energy: -0.162
local terms energy: -164.500410
where:
bonds (distance) C4'-P energy: -29.637
bonds (distance) P-C4' energy: -24.863
flat angles C4'-P-C4' energy: -36.986
flat angles P-C4'-P energy: -19.260
tors. eta vs tors. theta energy: -53.755
Dist. restrs. and SS energy: 5.905 (S_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: 387
Temperature: 1.000000
Total energy: -518.787170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.787170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.983665 (E_RNA)
where:
Base-Base interactions energy: -364.331
where: short stacking energy: -162.499
Base-Backbone interact. energy: -1.145
local terms energy: -160.507646
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -34.118
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -45.661
Dist. restrs. and SS energy: 7.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -504.150485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.150485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.973060 (E_RNA)
where:
Base-Base interactions energy: -348.739
where: short stacking energy: -162.097
Base-Backbone interact. energy: 0.595
local terms energy: -160.828483
where:
bonds (distance) C4'-P energy: -31.645
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -34.219
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -51.036
Dist. restrs. and SS energy: 4.823 (S_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: 387
Temperature: 1.100000
Total energy: -463.943254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.943254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.474280 (E_RNA)
where:
Base-Base interactions energy: -301.803
where: short stacking energy: -144.724
Base-Backbone interact. energy: -0.384
local terms energy: -167.287090
where:
bonds (distance) C4'-P energy: -34.730
bonds (distance) P-C4' energy: -30.509
flat angles C4'-P-C4' energy: -39.441
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -39.794
Dist. restrs. and SS energy: 5.531 (S_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: 387
Temperature: 1.150000
Total energy: -470.716540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.716540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.359173 (E_RNA)
where:
Base-Base interactions energy: -325.581
where: short stacking energy: -145.937
Base-Backbone interact. energy: -0.386
local terms energy: -152.919025
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -37.836
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -37.524
Dist. restrs. and SS energy: 7.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -413.424978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.424978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.640794 (E_RNA)
where:
Base-Base interactions energy: -277.859
where: short stacking energy: -124.591
Base-Backbone interact. energy: 0.109
local terms energy: -141.890457
where:
bonds (distance) C4'-P energy: -30.657
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -26.782
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -33.342
Dist. restrs. and SS energy: 6.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -385.475706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.475706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.988776 (E_RNA)
where:
Base-Base interactions energy: -256.086
where: short stacking energy: -112.312
Base-Backbone interact. energy: -0.196
local terms energy: -136.052768
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -31.717
flat angles C4'-P-C4' energy: -25.397
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -31.230
Dist. restrs. and SS energy: 6.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -278.800364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.800364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.408161 (E_RNA)
where:
Base-Base interactions energy: -174.921
where: short stacking energy: -86.803
Base-Backbone interact. energy: -0.605
local terms energy: -107.882237
where:
bonds (distance) C4'-P energy: -22.193
bonds (distance) P-C4' energy: -22.405
flat angles C4'-P-C4' energy: -24.214
flat angles P-C4'-P energy: -23.017
tors. eta vs tors. theta energy: -16.053
Dist. restrs. and SS energy: 4.608 (S_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: 387
Temperature: 1.350000
Total energy: -246.654205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.654205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.833684 (E_RNA)
where:
Base-Base interactions energy: -139.818
where: short stacking energy: -77.054
Base-Backbone interact. energy: -0.184
local terms energy: -111.832061
where:
bonds (distance) C4'-P energy: -29.248
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -15.498
tors. eta vs tors. theta energy: -12.004
Dist. restrs. and SS energy: 5.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -583.132315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.132315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.190488 (E_RNA)
where:
Base-Base interactions energy: -406.793
where: short stacking energy: -181.311
Base-Backbone interact. energy: -0.748
local terms energy: -181.649177
where:
bonds (distance) C4'-P energy: -29.365
bonds (distance) P-C4' energy: -31.885
flat angles C4'-P-C4' energy: -36.056
flat angles P-C4'-P energy: -27.041
tors. eta vs tors. theta energy: -57.302
Dist. restrs. and SS energy: 6.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -578.471726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.471726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.568701 (E_RNA)
where:
Base-Base interactions energy: -404.956
where: short stacking energy: -178.466
Base-Backbone interact. energy: -0.446
local terms energy: -180.166507
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -32.049
flat angles C4'-P-C4' energy: -40.102
flat angles P-C4'-P energy: -20.973
tors. eta vs tors. theta energy: -59.184
Dist. restrs. and SS energy: 7.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -533.570381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.570381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.399772 (E_RNA)
where:
Base-Base interactions energy: -368.537
where: short stacking energy: -160.298
Base-Backbone interact. energy: 0.095
local terms energy: -171.309515
where:
bonds (distance) C4'-P energy: -28.226
bonds (distance) P-C4' energy: -31.513
flat angles C4'-P-C4' energy: -36.374
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -52.963
Dist. restrs. and SS energy: 5.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -517.125719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.125719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.775135 (E_RNA)
where:
Base-Base interactions energy: -349.958
where: short stacking energy: -140.153
Base-Backbone interact. energy: -0.338
local terms energy: -171.479347
where:
bonds (distance) C4'-P energy: -28.816
bonds (distance) P-C4' energy: -30.629
flat angles C4'-P-C4' energy: -35.432
flat angles P-C4'-P energy: -30.735
tors. eta vs tors. theta energy: -45.867
Dist. restrs. and SS energy: 4.649 (S_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: 388
Temperature: 1.100000
Total energy: -457.386702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.386702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.356098 (E_RNA)
where:
Base-Base interactions energy: -312.771
where: short stacking energy: -145.915
Base-Backbone interact. energy: -0.981
local terms energy: -149.604333
where:
bonds (distance) C4'-P energy: -24.585
bonds (distance) P-C4' energy: -28.936
flat angles C4'-P-C4' energy: -36.740
flat angles P-C4'-P energy: -24.417
tors. eta vs tors. theta energy: -34.926
Dist. restrs. and SS energy: 5.969 (S_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: 388
Temperature: 1.150000
Total energy: -440.641561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.641561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.691486 (E_RNA)
where:
Base-Base interactions energy: -300.763
where: short stacking energy: -131.621
Base-Backbone interact. energy: -0.389
local terms energy: -145.539287
where:
bonds (distance) C4'-P energy: -30.627
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -33.913
flat angles P-C4'-P energy: -19.223
tors. eta vs tors. theta energy: -34.254
Dist. restrs. and SS energy: 6.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -408.979695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.979695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.426393 (E_RNA)
where:
Base-Base interactions energy: -262.685
where: short stacking energy: -115.291
Base-Backbone interact. energy: -0.880
local terms energy: -151.860997
where:
bonds (distance) C4'-P energy: -33.516
bonds (distance) P-C4' energy: -29.271
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -33.160
Dist. restrs. and SS energy: 6.447 (S_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: 388
Temperature: 1.250000
Total energy: -418.032322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.032322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.602757 (E_RNA)
where:
Base-Base interactions energy: -285.267
where: short stacking energy: -125.811
Base-Backbone interact. energy: -0.212
local terms energy: -139.870792
where:
bonds (distance) C4'-P energy: -18.092
bonds (distance) P-C4' energy: -34.876
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -17.472
tors. eta vs tors. theta energy: -37.433
Dist. restrs. and SS energy: 6.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -279.478861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.478861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.264556 (E_RNA)
where:
Base-Base interactions energy: -182.957
where: short stacking energy: -80.523
Base-Backbone interact. energy: -0.759
local terms energy: -102.548696
where:
bonds (distance) C4'-P energy: -30.956
bonds (distance) P-C4' energy: -28.233
flat angles C4'-P-C4' energy: -22.285
flat angles P-C4'-P energy: -13.027
tors. eta vs tors. theta energy: -8.047
Dist. restrs. and SS energy: 6.786 (S_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: 388
Temperature: 1.350000
Total energy: -220.371886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.371886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.720963 (E_RNA)
where:
Base-Base interactions energy: -108.010
where: short stacking energy: -61.753
Base-Backbone interact. energy: -0.256
local terms energy: -117.454572
where:
bonds (distance) C4'-P energy: -24.962
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -27.818
tors. eta vs tors. theta energy: -14.989
Dist. restrs. and SS energy: 5.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -582.784413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.784413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.461122 (E_RNA)
where:
Base-Base interactions energy: -412.846
where: short stacking energy: -179.717
Base-Backbone interact. energy: -1.370
local terms energy: -174.244726
where:
bonds (distance) C4'-P energy: -24.887
bonds (distance) P-C4' energy: -33.704
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -28.241
tors. eta vs tors. theta energy: -55.133
Dist. restrs. and SS energy: 5.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -554.170154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.170154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.588283 (E_RNA)
where:
Base-Base interactions energy: -384.821
where: short stacking energy: -176.577
Base-Backbone interact. energy: -0.315
local terms energy: -175.452374
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -38.192
flat angles C4'-P-C4' energy: -34.125
flat angles P-C4'-P energy: -25.011
tors. eta vs tors. theta energy: -49.908
Dist. restrs. and SS energy: 6.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -572.297195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.297195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.786679 (E_RNA)
where:
Base-Base interactions energy: -398.414
where: short stacking energy: -189.232
Base-Backbone interact. energy: 0.960
local terms energy: -180.332296
where:
bonds (distance) C4'-P energy: -32.228
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -39.681
flat angles P-C4'-P energy: -25.824
tors. eta vs tors. theta energy: -56.621
Dist. restrs. and SS energy: 5.489 (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: 7
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -562.943984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.943984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.849147 (E_RNA)
where:
Base-Base interactions energy: -380.767
where: short stacking energy: -156.536
Base-Backbone interact. energy: 1.361
local terms energy: -189.443351
where:
bonds (distance) C4'-P energy: -37.498
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -36.196
flat angles P-C4'-P energy: -25.895
tors. eta vs tors. theta energy: -57.105
Dist. restrs. and SS energy: 5.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -448.433880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.433880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.113070 (E_RNA)
where:
Base-Base interactions energy: -289.708
where: short stacking energy: -132.509
Base-Backbone interact. energy: -0.234
local terms energy: -164.172009
where:
bonds (distance) C4'-P energy: -36.134
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 5.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -429.238620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.238620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.183188 (E_RNA)
where:
Base-Base interactions energy: -294.383
where: short stacking energy: -131.173
Base-Backbone interact. energy: -0.906
local terms energy: -139.893881
where:
bonds (distance) C4'-P energy: -27.159
bonds (distance) P-C4' energy: -20.808
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -27.191
tors. eta vs tors. theta energy: -35.337
Dist. restrs. and SS energy: 5.945 (S_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: 389
Temperature: 1.200000
Total energy: -434.694321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.694321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.131564 (E_RNA)
where:
Base-Base interactions energy: -298.145
where: short stacking energy: -133.008
Base-Backbone interact. energy: -0.344
local terms energy: -141.820719
where:
bonds (distance) C4'-P energy: -29.105
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -27.132
flat angles P-C4'-P energy: -19.052
tors. eta vs tors. theta energy: -37.308
Dist. restrs. and SS energy: 5.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -415.832730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.832730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.802885 (E_RNA)
where:
Base-Base interactions energy: -283.477
where: short stacking energy: -127.083
Base-Backbone interact. energy: -0.273
local terms energy: -137.052600
where:
bonds (distance) C4'-P energy: -21.342
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -30.755
flat angles P-C4'-P energy: -18.017
tors. eta vs tors. theta energy: -40.275
Dist. restrs. and SS energy: 4.970 (S_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: 389
Temperature: 1.300000
Total energy: -293.715380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.715380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.857983 (E_RNA)
where:
Base-Base interactions energy: -184.516
where: short stacking energy: -80.313
Base-Backbone interact. energy: -1.420
local terms energy: -117.812665
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -34.575
flat angles C4'-P-C4' energy: -27.985
flat angles P-C4'-P energy: -15.410
tors. eta vs tors. theta energy: -13.397
Dist. restrs. and SS energy: 7.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.891 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -225.925244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.925244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.410764 (E_RNA)
where:
Base-Base interactions energy: -137.380
where: short stacking energy: -66.739
Base-Backbone interact. energy: -0.580
local terms energy: -94.451318
where:
bonds (distance) C4'-P energy: -21.373
bonds (distance) P-C4' energy: -26.873
flat angles C4'-P-C4' energy: -28.057
flat angles P-C4'-P energy: -11.282
tors. eta vs tors. theta energy: -6.867
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -584.317172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.317172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.654792 (E_RNA)
where:
Base-Base interactions energy: -393.828
where: short stacking energy: -179.278
Base-Backbone interact. energy: -0.176
local terms energy: -195.650248
where:
bonds (distance) C4'-P energy: -33.583
bonds (distance) P-C4' energy: -37.655
flat angles C4'-P-C4' energy: -36.631
flat angles P-C4'-P energy: -30.371
tors. eta vs tors. theta energy: -57.410
Dist. restrs. and SS energy: 5.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -564.956547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.956547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.195899 (E_RNA)
where:
Base-Base interactions energy: -383.612
where: short stacking energy: -173.570
Base-Backbone interact. energy: -0.390
local terms energy: -187.193487
where:
bonds (distance) C4'-P energy: -29.573
bonds (distance) P-C4' energy: -32.189
flat angles C4'-P-C4' energy: -39.659
flat angles P-C4'-P energy: -28.310
tors. eta vs tors. theta energy: -57.463
Dist. restrs. and SS energy: 6.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -556.207998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.207998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.870206 (E_RNA)
where:
Base-Base interactions energy: -386.331
where: short stacking energy: -168.642
Base-Backbone interact. energy: -0.073
local terms energy: -175.465989
where:
bonds (distance) C4'-P energy: -23.714
bonds (distance) P-C4' energy: -32.953
flat angles C4'-P-C4' energy: -38.156
flat angles P-C4'-P energy: -27.078
tors. eta vs tors. theta energy: -53.565
Dist. restrs. and SS energy: 5.662 (S_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: 390
Temperature: 1.050000
Total energy: -558.725425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.725425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.137469 (E_RNA)
where:
Base-Base interactions energy: -387.921
where: short stacking energy: -159.574
Base-Backbone interact. energy: -0.871
local terms energy: -176.345611
where:
bonds (distance) C4'-P energy: -32.818
bonds (distance) P-C4' energy: -33.894
flat angles C4'-P-C4' energy: -35.965
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -52.630
Dist. restrs. and SS energy: 6.412 (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: 8
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -442.387137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.387137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.203035 (E_RNA)
where:
Base-Base interactions energy: -284.237
where: short stacking energy: -129.608
Base-Backbone interact. energy: -0.194
local terms energy: -163.772384
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -42.533
flat angles C4'-P-C4' energy: -28.656
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -38.174
Dist. restrs. and SS energy: 5.816 (S_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: 390
Temperature: 1.150000
Total energy: -448.063519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.063519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.837462 (E_RNA)
where:
Base-Base interactions energy: -310.128
where: short stacking energy: -141.372
Base-Backbone interact. energy: -0.096
local terms energy: -144.612922
where:
bonds (distance) C4'-P energy: -21.244
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -32.902
flat angles P-C4'-P energy: -21.282
tors. eta vs tors. theta energy: -37.772
Dist. restrs. and SS energy: 6.774 (S_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: 390
Temperature: 1.200000
Total energy: -439.422289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.422289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.555124 (E_RNA)
where:
Base-Base interactions energy: -298.382
where: short stacking energy: -134.877
Base-Backbone interact. energy: -0.220
local terms energy: -146.953270
where:
bonds (distance) C4'-P energy: -25.254
bonds (distance) P-C4' energy: -23.659
flat angles C4'-P-C4' energy: -34.764
flat angles P-C4'-P energy: -23.818
tors. eta vs tors. theta energy: -39.459
Dist. restrs. and SS energy: 6.133 (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: 3
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -392.095248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.095248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.028696 (E_RNA)
where:
Base-Base interactions energy: -279.083
where: short stacking energy: -118.008
Base-Backbone interact. energy: 1.168
local terms energy: -122.113041
where:
bonds (distance) C4'-P energy: -29.324
bonds (distance) P-C4' energy: -32.678
flat angles C4'-P-C4' energy: -22.538
flat angles P-C4'-P energy: -11.222
tors. eta vs tors. theta energy: -26.351
Dist. restrs. and SS energy: 7.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -341.872931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.872931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.096345 (E_RNA)
where:
Base-Base interactions energy: -232.689
where: short stacking energy: -110.232
Base-Backbone interact. energy: 0.067
local terms energy: -114.475265
where:
bonds (distance) C4'-P energy: -24.307
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -21.442
flat angles P-C4'-P energy: -19.110
tors. eta vs tors. theta energy: -24.643
Dist. restrs. and SS energy: 5.223 (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: 5
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -270.260902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.260902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.927376 (E_RNA)
where:
Base-Base interactions energy: -159.335
where: short stacking energy: -63.720
Base-Backbone interact. energy: -0.408
local terms energy: -115.184380
where:
bonds (distance) C4'-P energy: -26.411
bonds (distance) P-C4' energy: -36.710
flat angles C4'-P-C4' energy: -28.419
flat angles P-C4'-P energy: -16.068
tors. eta vs tors. theta energy: -7.576
Dist. restrs. and SS energy: 4.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -584.284682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.284682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.146701 (E_RNA)
where:
Base-Base interactions energy: -395.983
where: short stacking energy: -182.430
Base-Backbone interact. energy: -0.022
local terms energy: -193.141795
where:
bonds (distance) C4'-P energy: -32.214
bonds (distance) P-C4' energy: -34.219
flat angles C4'-P-C4' energy: -42.234
flat angles P-C4'-P energy: -24.090
tors. eta vs tors. theta energy: -60.385
Dist. restrs. and SS energy: 4.862 (S_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: 391
Temperature: 0.950000
Total energy: -559.981638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.981638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.865226 (E_RNA)
where:
Base-Base interactions energy: -386.591
where: short stacking energy: -170.041
Base-Backbone interact. energy: -0.405
local terms energy: -178.868647
where:
bonds (distance) C4'-P energy: -29.787
bonds (distance) P-C4' energy: -33.592
flat angles C4'-P-C4' energy: -35.832
flat angles P-C4'-P energy: -27.790
tors. eta vs tors. theta energy: -51.867
Dist. restrs. and SS energy: 5.884 (S_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: 391
Temperature: 1.000000
Total energy: -552.647321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.647321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.623722 (E_RNA)
where:
Base-Base interactions energy: -377.166
where: short stacking energy: -167.605
Base-Backbone interact. energy: -0.086
local terms energy: -181.372064
where:
bonds (distance) C4'-P energy: -34.913
bonds (distance) P-C4' energy: -32.515
flat angles C4'-P-C4' energy: -38.192
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -52.642
Dist. restrs. and SS energy: 5.976 (S_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: 391
Temperature: 1.050000
Total energy: -534.887890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.887890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.544113 (E_RNA)
where:
Base-Base interactions energy: -360.986
where: short stacking energy: -163.993
Base-Backbone interact. energy: 0.902
local terms energy: -182.236817
where:
bonds (distance) C4'-P energy: -32.461
bonds (distance) P-C4' energy: -35.419
flat angles C4'-P-C4' energy: -34.425
flat angles P-C4'-P energy: -27.491
tors. eta vs tors. theta energy: -52.441
Dist. restrs. and SS energy: 5.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -449.799602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.799602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.382757 (E_RNA)
where:
Base-Base interactions energy: -304.255
where: short stacking energy: -149.111
Base-Backbone interact. energy: -0.768
local terms energy: -151.360059
where:
bonds (distance) C4'-P energy: -30.633
bonds (distance) P-C4' energy: -27.375
flat angles C4'-P-C4' energy: -29.624
flat angles P-C4'-P energy: -19.448
tors. eta vs tors. theta energy: -44.280
Dist. restrs. and SS energy: 6.583 (S_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: 391
Temperature: 1.150000
Total energy: -442.604387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.604387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.070754 (E_RNA)
where:
Base-Base interactions energy: -301.795
where: short stacking energy: -138.477
Base-Backbone interact. energy: -0.479
local terms energy: -145.796878
where:
bonds (distance) C4'-P energy: -33.318
bonds (distance) P-C4' energy: -20.762
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -16.803
tors. eta vs tors. theta energy: -41.420
Dist. restrs. and SS energy: 5.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -431.058789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.058789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.053801 (E_RNA)
where:
Base-Base interactions energy: -290.674
where: short stacking energy: -127.822
Base-Backbone interact. energy: 1.031
local terms energy: -150.410215
where:
bonds (distance) C4'-P energy: -37.668
bonds (distance) P-C4' energy: -27.652
flat angles C4'-P-C4' energy: -24.512
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -39.249
Dist. restrs. and SS energy: 8.995 (S_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: 391
Temperature: 1.250000
Total energy: -356.385858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.385858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.145967 (E_RNA)
where:
Base-Base interactions energy: -241.088
where: short stacking energy: -109.872
Base-Backbone interact. energy: -1.581
local terms energy: -120.477151
where:
bonds (distance) C4'-P energy: -21.362
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -25.749
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -23.266
Dist. restrs. and SS energy: 6.760 (S_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: 391
Temperature: 1.300000
Total energy: -403.854580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.854580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.972922 (E_RNA)
where:
Base-Base interactions energy: -276.207
where: short stacking energy: -116.966
Base-Backbone interact. energy: -0.374
local terms energy: -133.391491
where:
bonds (distance) C4'-P energy: -29.703
bonds (distance) P-C4' energy: -35.267
flat angles C4'-P-C4' energy: -19.781
flat angles P-C4'-P energy: -17.125
tors. eta vs tors. theta energy: -31.515
Dist. restrs. and SS energy: 6.118 (S_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: 391
Temperature: 1.350000
Total energy: -266.245976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.245976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.821598 (E_RNA)
where:
Base-Base interactions energy: -157.684
where: short stacking energy: -76.346
Base-Backbone interact. energy: 4.414
local terms energy: -119.552101
where:
bonds (distance) C4'-P energy: -22.273
bonds (distance) P-C4' energy: -28.223
flat angles C4'-P-C4' energy: -28.928
flat angles P-C4'-P energy: -27.259
tors. eta vs tors. theta energy: -12.867
Dist. restrs. and SS energy: 6.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -568.081641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.081641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.667736 (E_RNA)
where:
Base-Base interactions energy: -380.478
where: short stacking energy: -174.883
Base-Backbone interact. energy: -0.194
local terms energy: -191.996170
where:
bonds (distance) C4'-P energy: -36.101
bonds (distance) P-C4' energy: -37.527
flat angles C4'-P-C4' energy: -37.699
flat angles P-C4'-P energy: -25.028
tors. eta vs tors. theta energy: -55.641
Dist. restrs. and SS energy: 4.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -568.592469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.592469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.836046 (E_RNA)
where:
Base-Base interactions energy: -385.727
where: short stacking energy: -172.595
Base-Backbone interact. energy: -0.045
local terms energy: -188.077038
where:
bonds (distance) C4'-P energy: -30.354
bonds (distance) P-C4' energy: -35.555
flat angles C4'-P-C4' energy: -39.515
flat angles P-C4'-P energy: -23.307
tors. eta vs tors. theta energy: -59.345
Dist. restrs. and SS energy: 5.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -540.457670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.457670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.368017 (E_RNA)
where:
Base-Base interactions energy: -370.504
where: short stacking energy: -162.362
Base-Backbone interact. energy: -0.654
local terms energy: -175.658232
where:
bonds (distance) C4'-P energy: -30.388
bonds (distance) P-C4' energy: -31.071
flat angles C4'-P-C4' energy: -38.007
flat angles P-C4'-P energy: -24.670
tors. eta vs tors. theta energy: -51.522
Dist. restrs. and SS energy: 5.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -547.281064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.281064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.633222 (E_RNA)
where:
Base-Base interactions energy: -385.024
where: short stacking energy: -165.905
Base-Backbone interact. energy: -0.433
local terms energy: -167.176407
where:
bonds (distance) C4'-P energy: -30.086
bonds (distance) P-C4' energy: -31.265
flat angles C4'-P-C4' energy: -29.264
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -52.120
Dist. restrs. and SS energy: 5.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -440.154662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.154662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.284167 (E_RNA)
where:
Base-Base interactions energy: -290.037
where: short stacking energy: -147.979
Base-Backbone interact. energy: -0.133
local terms energy: -156.114279
where:
bonds (distance) C4'-P energy: -25.578
bonds (distance) P-C4' energy: -29.903
flat angles C4'-P-C4' energy: -32.068
flat angles P-C4'-P energy: -27.658
tors. eta vs tors. theta energy: -40.908
Dist. restrs. and SS energy: 6.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -463.441281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.441281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.026982 (E_RNA)
where:
Base-Base interactions energy: -318.132
where: short stacking energy: -144.175
Base-Backbone interact. energy: -0.996
local terms energy: -148.899023
where:
bonds (distance) C4'-P energy: -28.927
bonds (distance) P-C4' energy: -34.381
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -12.900
tors. eta vs tors. theta energy: -43.113
Dist. restrs. and SS energy: 4.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -444.739933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.739933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.502083 (E_RNA)
where:
Base-Base interactions energy: -293.865
where: short stacking energy: -126.383
Base-Backbone interact. energy: -0.476
local terms energy: -156.160955
where:
bonds (distance) C4'-P energy: -30.360
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -25.986
tors. eta vs tors. theta energy: -38.182
Dist. restrs. and SS energy: 5.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -348.921865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.921865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.119239 (E_RNA)
where:
Base-Base interactions energy: -210.009
where: short stacking energy: -112.437
Base-Backbone interact. energy: -0.049
local terms energy: -144.061089
where:
bonds (distance) C4'-P energy: -34.352
bonds (distance) P-C4' energy: -28.256
flat angles C4'-P-C4' energy: -28.639
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -28.986
Dist. restrs. and SS energy: 5.197 (S_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: 392
Temperature: 1.300000
Total energy: -356.055516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.055516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.720305 (E_RNA)
where:
Base-Base interactions energy: -240.317
where: short stacking energy: -103.731
Base-Backbone interact. energy: 0.359
local terms energy: -123.762481
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -15.873
tors. eta vs tors. theta energy: -24.081
Dist. restrs. and SS energy: 7.665 (S_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: 392
Temperature: 1.350000
Total energy: -239.269175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.269175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.099331 (E_RNA)
where:
Base-Base interactions energy: -131.171
where: short stacking energy: -64.490
Base-Backbone interact. energy: -0.764
local terms energy: -115.164617
where:
bonds (distance) C4'-P energy: -28.834
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: -6.453
Dist. restrs. and SS energy: 7.830 (S_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: 393
Temperature: 0.900000
Total energy: -565.557459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.557459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.656899 (E_RNA)
where:
Base-Base interactions energy: -395.438
where: short stacking energy: -167.531
Base-Backbone interact. energy: -0.655
local terms energy: -176.563988
where:
bonds (distance) C4'-P energy: -32.160
bonds (distance) P-C4' energy: -36.363
flat angles C4'-P-C4' energy: -36.795
flat angles P-C4'-P energy: -19.491
tors. eta vs tors. theta energy: -51.756
Dist. restrs. and SS energy: 7.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -555.725224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.725224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.385074 (E_RNA)
where:
Base-Base interactions energy: -373.331
where: short stacking energy: -164.688
Base-Backbone interact. energy: 0.149
local terms energy: -189.304295
where:
bonds (distance) C4'-P energy: -35.114
bonds (distance) P-C4' energy: -36.074
flat angles C4'-P-C4' energy: -35.617
flat angles P-C4'-P energy: -28.473
tors. eta vs tors. theta energy: -54.026
Dist. restrs. and SS energy: 5.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -564.095275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.095275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.026003 (E_RNA)
where:
Base-Base interactions energy: -382.851
where: short stacking energy: -172.347
Base-Backbone interact. energy: -0.451
local terms energy: -184.767188
where:
bonds (distance) C4'-P energy: -33.631
bonds (distance) P-C4' energy: -31.668
flat angles C4'-P-C4' energy: -36.361
flat angles P-C4'-P energy: -27.408
tors. eta vs tors. theta energy: -55.699
Dist. restrs. and SS energy: 3.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -539.875486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.875486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.596875 (E_RNA)
where:
Base-Base interactions energy: -392.372
where: short stacking energy: -177.622
Base-Backbone interact. energy: -0.927
local terms energy: -153.297371
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -23.980
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -16.208
tors. eta vs tors. theta energy: -55.749
Dist. restrs. and SS energy: 6.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -458.698963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.698963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.026405 (E_RNA)
where:
Base-Base interactions energy: -311.009
where: short stacking energy: -144.871
Base-Backbone interact. energy: -0.210
local terms energy: -154.808139
where:
bonds (distance) C4'-P energy: -27.612
bonds (distance) P-C4' energy: -26.503
flat angles C4'-P-C4' energy: -36.158
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -42.071
Dist. restrs. and SS energy: 7.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -486.833143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.833143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.500486 (E_RNA)
where:
Base-Base interactions energy: -345.763
where: short stacking energy: -156.965
Base-Backbone interact. energy: -0.476
local terms energy: -146.260695
where:
bonds (distance) C4'-P energy: -29.394
bonds (distance) P-C4' energy: -24.634
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -17.790
tors. eta vs tors. theta energy: -43.945
Dist. restrs. and SS energy: 5.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -428.641227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.641227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.169675 (E_RNA)
where:
Base-Base interactions energy: -287.745
where: short stacking energy: -127.377
Base-Backbone interact. energy: -0.393
local terms energy: -146.030937
where:
bonds (distance) C4'-P energy: -25.827
bonds (distance) P-C4' energy: -31.156
flat angles C4'-P-C4' energy: -33.709
flat angles P-C4'-P energy: -17.193
tors. eta vs tors. theta energy: -38.147
Dist. restrs. and SS energy: 5.528 (S_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: 393
Temperature: 1.250000
Total energy: -357.796074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.796074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.561293 (E_RNA)
where:
Base-Base interactions energy: -230.080
where: short stacking energy: -90.572
Base-Backbone interact. energy: 0.719
local terms energy: -133.200630
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -31.407
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -24.900
Dist. restrs. and SS energy: 4.765 (S_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: 393
Temperature: 1.300000
Total energy: -336.848837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.848837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.599650 (E_RNA)
where:
Base-Base interactions energy: -218.494
where: short stacking energy: -98.088
Base-Backbone interact. energy: -0.204
local terms energy: -123.995744
where:
bonds (distance) C4'-P energy: -26.073
bonds (distance) P-C4' energy: -34.263
flat angles C4'-P-C4' energy: -28.832
flat angles P-C4'-P energy: -13.161
tors. eta vs tors. theta energy: -21.666
Dist. restrs. and SS energy: 5.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -258.576171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.576171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.751318 (E_RNA)
where:
Base-Base interactions energy: -161.281
where: short stacking energy: -75.043
Base-Backbone interact. energy: 0.377
local terms energy: -103.847521
where:
bonds (distance) C4'-P energy: -21.698
bonds (distance) P-C4' energy: -23.101
flat angles C4'-P-C4' energy: -26.935
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -13.774
Dist. restrs. and SS energy: 6.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -567.354747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.354747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.194045 (E_RNA)
where:
Base-Base interactions energy: -384.466
where: short stacking energy: -184.333
Base-Backbone interact. energy: -0.308
local terms energy: -188.420777
where:
bonds (distance) C4'-P energy: -27.864
bonds (distance) P-C4' energy: -37.859
flat angles C4'-P-C4' energy: -41.562
flat angles P-C4'-P energy: -25.028
tors. eta vs tors. theta energy: -56.108
Dist. restrs. and SS energy: 5.839 (S_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: 394
Temperature: 0.950000
Total energy: -559.562539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.562539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.127916 (E_RNA)
where:
Base-Base interactions energy: -381.403
where: short stacking energy: -173.363
Base-Backbone interact. energy: -0.305
local terms energy: -183.420169
where:
bonds (distance) C4'-P energy: -31.803
bonds (distance) P-C4' energy: -32.867
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -27.528
tors. eta vs tors. theta energy: -58.564
Dist. restrs. and SS energy: 5.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -561.402101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.402101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.767138 (E_RNA)
where:
Base-Base interactions energy: -379.475
where: short stacking energy: -184.258
Base-Backbone interact. energy: -0.045
local terms energy: -187.247100
where:
bonds (distance) C4'-P energy: -30.643
bonds (distance) P-C4' energy: -37.272
flat angles C4'-P-C4' energy: -37.260
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -60.118
Dist. restrs. and SS energy: 5.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -528.483114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.483114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.377588 (E_RNA)
where:
Base-Base interactions energy: -362.307
where: short stacking energy: -150.991
Base-Backbone interact. energy: -0.289
local terms energy: -171.780941
where:
bonds (distance) C4'-P energy: -28.696
bonds (distance) P-C4' energy: -34.750
flat angles C4'-P-C4' energy: -29.239
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -54.491
Dist. restrs. and SS energy: 5.894 (S_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: 394
Temperature: 1.100000
Total energy: -519.692448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.692448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.602232 (E_RNA)
where:
Base-Base interactions energy: -348.774
where: short stacking energy: -158.949
Base-Backbone interact. energy: -0.060
local terms energy: -176.768694
where:
bonds (distance) C4'-P energy: -34.453
bonds (distance) P-C4' energy: -30.890
flat angles C4'-P-C4' energy: -34.699
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -54.693
Dist. restrs. and SS energy: 5.910 (S_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: 394
Temperature: 1.150000
Total energy: -448.163769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.163769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.718263 (E_RNA)
where:
Base-Base interactions energy: -297.349
where: short stacking energy: -128.753
Base-Backbone interact. energy: 0.370
local terms energy: -156.738443
where:
bonds (distance) C4'-P energy: -32.105
bonds (distance) P-C4' energy: -23.710
flat angles C4'-P-C4' energy: -32.989
flat angles P-C4'-P energy: -27.099
tors. eta vs tors. theta energy: -40.836
Dist. restrs. and SS energy: 5.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -379.428892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.428892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.069335 (E_RNA)
where:
Base-Base interactions energy: -245.991
where: short stacking energy: -109.724
Base-Backbone interact. energy: -0.165
local terms energy: -138.066670
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -27.581
flat angles C4'-P-C4' energy: -27.291
flat angles P-C4'-P energy: -25.494
tors. eta vs tors. theta energy: -32.480
Dist. restrs. and SS energy: 4.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -420.812337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.812337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.418940 (E_RNA)
where:
Base-Base interactions energy: -289.911
where: short stacking energy: -135.076
Base-Backbone interact. energy: 0.070
local terms energy: -135.577624
where:
bonds (distance) C4'-P energy: -30.024
bonds (distance) P-C4' energy: -21.251
flat angles C4'-P-C4' energy: -31.225
flat angles P-C4'-P energy: -14.559
tors. eta vs tors. theta energy: -38.518
Dist. restrs. and SS energy: 4.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -335.925914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.925914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.100071 (E_RNA)
where:
Base-Base interactions energy: -203.087
where: short stacking energy: -87.102
Base-Backbone interact. energy: -0.232
local terms energy: -138.780855
where:
bonds (distance) C4'-P energy: -27.215
bonds (distance) P-C4' energy: -36.624
flat angles C4'-P-C4' energy: -32.068
flat angles P-C4'-P energy: -16.761
tors. eta vs tors. theta energy: -26.113
Dist. restrs. and SS energy: 6.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -260.067240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.067240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.964669 (E_RNA)
where:
Base-Base interactions energy: -166.336
where: short stacking energy: -78.279
Base-Backbone interact. energy: 0.096
local terms energy: -99.724749
where:
bonds (distance) C4'-P energy: -14.346
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -29.109
flat angles P-C4'-P energy: -15.253
tors. eta vs tors. theta energy: -13.546
Dist. restrs. and SS energy: 5.897 (S_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: 395
Temperature: 0.900000
Total energy: -574.692802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.692802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.589516 (E_RNA)
where:
Base-Base interactions energy: -382.007
where: short stacking energy: -178.328
Base-Backbone interact. energy: -0.160
local terms energy: -198.625614
where:
bonds (distance) C4'-P energy: -37.865
bonds (distance) P-C4' energy: -38.001
flat angles C4'-P-C4' energy: -35.870
flat angles P-C4'-P energy: -26.888
tors. eta vs tors. theta energy: -60.001
Dist. restrs. and SS energy: 4.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -562.018513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.018513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.318363 (E_RNA)
where:
Base-Base interactions energy: -385.698
where: short stacking energy: -169.692
Base-Backbone interact. energy: -0.196
local terms energy: -183.392281
where:
bonds (distance) C4'-P energy: -32.233
bonds (distance) P-C4' energy: -37.265
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -21.058
tors. eta vs tors. theta energy: -57.154
Dist. restrs. and SS energy: 6.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -567.177199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.177199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.329819 (E_RNA)
where:
Base-Base interactions energy: -389.044
where: short stacking energy: -179.701
Base-Backbone interact. energy: -0.581
local terms energy: -183.631279
where:
bonds (distance) C4'-P energy: -32.534
bonds (distance) P-C4' energy: -34.200
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -27.172
tors. eta vs tors. theta energy: -58.088
Dist. restrs. and SS energy: 5.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -516.945137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.945137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.171976 (E_RNA)
where:
Base-Base interactions energy: -342.820
where: short stacking energy: -149.945
Base-Backbone interact. energy: -0.167
local terms energy: -179.184447
where:
bonds (distance) C4'-P energy: -29.272
bonds (distance) P-C4' energy: -36.490
flat angles C4'-P-C4' energy: -32.994
flat angles P-C4'-P energy: -29.556
tors. eta vs tors. theta energy: -50.871
Dist. restrs. and SS energy: 5.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -519.177830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.177830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.559997 (E_RNA)
where:
Base-Base interactions energy: -369.790
where: short stacking energy: -163.286
Base-Backbone interact. energy: -1.230
local terms energy: -153.539130
where:
bonds (distance) C4'-P energy: -24.815
bonds (distance) P-C4' energy: -25.162
flat angles C4'-P-C4' energy: -38.738
flat angles P-C4'-P energy: -19.126
tors. eta vs tors. theta energy: -45.698
Dist. restrs. and SS energy: 5.382 (S_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: 395
Temperature: 1.150000
Total energy: -441.668847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.668847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.667438 (E_RNA)
where:
Base-Base interactions energy: -301.064
where: short stacking energy: -132.563
Base-Backbone interact. energy: -0.719
local terms energy: -145.884496
where:
bonds (distance) C4'-P energy: -22.100
bonds (distance) P-C4' energy: -36.019
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -17.090
tors. eta vs tors. theta energy: -41.223
Dist. restrs. and SS energy: 5.999 (S_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: 395
Temperature: 1.200000
Total energy: -358.070764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.070764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.026624 (E_RNA)
where:
Base-Base interactions energy: -229.421
where: short stacking energy: -104.165
Base-Backbone interact. energy: 0.449
local terms energy: -134.054075
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -28.771
flat angles C4'-P-C4' energy: -32.607
flat angles P-C4'-P energy: -26.960
tors. eta vs tors. theta energy: -21.497
Dist. restrs. and SS energy: 4.956 (S_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: 395
Temperature: 1.250000
Total energy: -400.445605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.445605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.722224 (E_RNA)
where:
Base-Base interactions energy: -271.075
where: short stacking energy: -120.887
Base-Backbone interact. energy: -0.303
local terms energy: -142.344261
where:
bonds (distance) C4'-P energy: -18.926
bonds (distance) P-C4' energy: -36.956
flat angles C4'-P-C4' energy: -28.266
flat angles P-C4'-P energy: -19.376
tors. eta vs tors. theta energy: -38.820
Dist. restrs. and SS energy: 13.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -363.978879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.978879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.922865 (E_RNA)
where:
Base-Base interactions energy: -246.647
where: short stacking energy: -102.620
Base-Backbone interact. energy: 0.202
local terms energy: -124.477879
where:
bonds (distance) C4'-P energy: -28.591
bonds (distance) P-C4' energy: -23.170
flat angles C4'-P-C4' energy: -26.332
flat angles P-C4'-P energy: -19.308
tors. eta vs tors. theta energy: -27.077
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -205.469661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.469661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.560324 (E_RNA)
where:
Base-Base interactions energy: -97.502
where: short stacking energy: -42.145
Base-Backbone interact. energy: -1.170
local terms energy: -112.888548
where:
bonds (distance) C4'-P energy: -34.747
bonds (distance) P-C4' energy: -32.732
flat angles C4'-P-C4' energy: -26.432
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: 4.048
Dist. restrs. and SS energy: 6.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -581.871908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.871908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.728615 (E_RNA)
where:
Base-Base interactions energy: -397.185
where: short stacking energy: -177.715
Base-Backbone interact. energy: -0.065
local terms energy: -188.478303
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -39.291
flat angles C4'-P-C4' energy: -38.175
flat angles P-C4'-P energy: -29.908
tors. eta vs tors. theta energy: -55.204
Dist. restrs. and SS energy: 3.857 (S_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: 396
Temperature: 0.950000
Total energy: -551.553958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.553958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.891314 (E_RNA)
where:
Base-Base interactions energy: -378.098
where: short stacking energy: -170.129
Base-Backbone interact. energy: 0.669
local terms energy: -180.462314
where:
bonds (distance) C4'-P energy: -31.986
bonds (distance) P-C4' energy: -34.214
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -28.080
tors. eta vs tors. theta energy: -53.434
Dist. restrs. and SS energy: 6.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -561.489144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.489144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.367157 (E_RNA)
where:
Base-Base interactions energy: -377.639
where: short stacking energy: -167.386
Base-Backbone interact. energy: -0.258
local terms energy: -189.470334
where:
bonds (distance) C4'-P energy: -29.877
bonds (distance) P-C4' energy: -33.245
flat angles C4'-P-C4' energy: -36.841
flat angles P-C4'-P energy: -31.850
tors. eta vs tors. theta energy: -57.658
Dist. restrs. and SS energy: 5.878 (S_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: 396
Temperature: 1.050000
Total energy: -526.436412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.436412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.102146 (E_RNA)
where:
Base-Base interactions energy: -363.299
where: short stacking energy: -149.337
Base-Backbone interact. energy: -0.526
local terms energy: -169.276850
where:
bonds (distance) C4'-P energy: -30.335
bonds (distance) P-C4' energy: -31.262
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -49.801
Dist. restrs. and SS energy: 6.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -517.915556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.915556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.100974 (E_RNA)
where:
Base-Base interactions energy: -348.196
where: short stacking energy: -157.167
Base-Backbone interact. energy: -0.424
local terms energy: -176.480995
where:
bonds (distance) C4'-P energy: -36.767
bonds (distance) P-C4' energy: -32.153
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -51.273
Dist. restrs. and SS energy: 7.185 (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: 8
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -445.872171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.872171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.099161 (E_RNA)
where:
Base-Base interactions energy: -291.776
where: short stacking energy: -121.993
Base-Backbone interact. energy: -0.668
local terms energy: -158.655557
where:
bonds (distance) C4'-P energy: -32.898
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -34.603
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -39.059
Dist. restrs. and SS energy: 5.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -422.799739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.799739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.858844 (E_RNA)
where:
Base-Base interactions energy: -272.067
where: short stacking energy: -118.727
Base-Backbone interact. energy: -0.891
local terms energy: -153.900766
where:
bonds (distance) C4'-P energy: -33.874
bonds (distance) P-C4' energy: -29.754
flat angles C4'-P-C4' energy: -28.586
flat angles P-C4'-P energy: -24.173
tors. eta vs tors. theta energy: -37.514
Dist. restrs. and SS energy: 4.059 (S_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: 396
Temperature: 1.250000
Total energy: -360.393788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.393788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.919109 (E_RNA)
where:
Base-Base interactions energy: -230.359
where: short stacking energy: -116.080
Base-Backbone interact. energy: -1.174
local terms energy: -134.386385
where:
bonds (distance) C4'-P energy: -35.094
bonds (distance) P-C4' energy: -34.604
flat angles C4'-P-C4' energy: -24.403
flat angles P-C4'-P energy: -13.119
tors. eta vs tors. theta energy: -27.167
Dist. restrs. and SS energy: 5.525 (S_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: 396
Temperature: 1.300000
Total energy: -339.421023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.421023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.886461 (E_RNA)
where:
Base-Base interactions energy: -210.268
where: short stacking energy: -107.184
Base-Backbone interact. energy: -0.060
local terms energy: -137.558453
where:
bonds (distance) C4'-P energy: -24.551
bonds (distance) P-C4' energy: -29.707
flat angles C4'-P-C4' energy: -30.439
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -30.322
Dist. restrs. and SS energy: 8.465 (S_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: 396
Temperature: 1.350000
Total energy: -193.670472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.670472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.470383 (E_RNA)
where:
Base-Base interactions energy: -100.240
where: short stacking energy: -48.253
Base-Backbone interact. energy: -0.596
local terms energy: -103.634598
where:
bonds (distance) C4'-P energy: -21.135
bonds (distance) P-C4' energy: -21.353
flat angles C4'-P-C4' energy: -35.315
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -5.982
Dist. restrs. and SS energy: 10.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -592.312468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.312468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.261454 (E_RNA)
where:
Base-Base interactions energy: -414.186
where: short stacking energy: -183.567
Base-Backbone interact. energy: -0.010
local terms energy: -183.065290
where:
bonds (distance) C4'-P energy: -29.533
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -40.579
flat angles P-C4'-P energy: -28.873
tors. eta vs tors. theta energy: -57.039
Dist. restrs. and SS energy: 4.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -556.609251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.609251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.483957 (E_RNA)
where:
Base-Base interactions energy: -390.131
where: short stacking energy: -174.270
Base-Backbone interact. energy: -0.368
local terms energy: -171.985351
where:
bonds (distance) C4'-P energy: -35.804
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -33.066
flat angles P-C4'-P energy: -21.248
tors. eta vs tors. theta energy: -52.637
Dist. restrs. and SS energy: 5.875 (S_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: 397
Temperature: 1.000000
Total energy: -560.528296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.528296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.101711 (E_RNA)
where:
Base-Base interactions energy: -388.629
where: short stacking energy: -179.598
Base-Backbone interact. energy: -0.344
local terms energy: -178.128431
where:
bonds (distance) C4'-P energy: -34.458
bonds (distance) P-C4' energy: -24.420
flat angles C4'-P-C4' energy: -37.424
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -55.896
Dist. restrs. and SS energy: 6.573 (S_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: 397
Temperature: 1.050000
Total energy: -545.677427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.677427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.018477 (E_RNA)
where:
Base-Base interactions energy: -373.213
where: short stacking energy: -167.492
Base-Backbone interact. energy: -0.463
local terms energy: -177.342659
where:
bonds (distance) C4'-P energy: -34.588
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -25.525
tors. eta vs tors. theta energy: -53.041
Dist. restrs. and SS energy: 5.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -512.727959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.727959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.444832 (E_RNA)
where:
Base-Base interactions energy: -356.406
where: short stacking energy: -161.672
Base-Backbone interact. energy: -0.770
local terms energy: -164.268925
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -37.125
flat angles P-C4'-P energy: -25.718
tors. eta vs tors. theta energy: -50.186
Dist. restrs. and SS energy: 8.717 (S_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: 397
Temperature: 1.150000
Total energy: -422.073921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.073921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.336685 (E_RNA)
where:
Base-Base interactions energy: -279.275
where: short stacking energy: -128.560
Base-Backbone interact. energy: -0.726
local terms energy: -149.335168
where:
bonds (distance) C4'-P energy: -25.321
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -32.128
flat angles P-C4'-P energy: -24.844
tors. eta vs tors. theta energy: -37.827
Dist. restrs. and SS energy: 7.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -456.474782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.474782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.312162 (E_RNA)
where:
Base-Base interactions energy: -301.689
where: short stacking energy: -142.017
Base-Backbone interact. energy: -0.522
local terms energy: -160.101111
where:
bonds (distance) C4'-P energy: -30.662
bonds (distance) P-C4' energy: -35.555
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -19.499
tors. eta vs tors. theta energy: -44.383
Dist. restrs. and SS energy: 5.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -349.444653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.444653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.754547 (E_RNA)
where:
Base-Base interactions energy: -225.992
where: short stacking energy: -97.467
Base-Backbone interact. energy: -0.154
local terms energy: -129.608683
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -27.784
flat angles C4'-P-C4' energy: -24.656
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -27.739
Dist. restrs. and SS energy: 6.310 (S_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: 397
Temperature: 1.300000
Total energy: -375.840300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.840300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.790087 (E_RNA)
where:
Base-Base interactions energy: -238.823
where: short stacking energy: -105.969
Base-Backbone interact. energy: -0.964
local terms energy: -141.003802
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -25.172
tors. eta vs tors. theta energy: -27.915
Dist. restrs. and SS energy: 4.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -222.497192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.497192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.912519 (E_RNA)
where:
Base-Base interactions energy: -116.889
where: short stacking energy: -58.916
Base-Backbone interact. energy: -0.327
local terms energy: -111.695908
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -21.863
flat angles P-C4'-P energy: -21.302
tors. eta vs tors. theta energy: -9.982
Dist. restrs. and SS energy: 6.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -586.397162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.397162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.065741 (E_RNA)
where:
Base-Base interactions energy: -400.474
where: short stacking energy: -178.564
Base-Backbone interact. energy: -1.018
local terms energy: -190.573703
where:
bonds (distance) C4'-P energy: -37.931
bonds (distance) P-C4' energy: -33.623
flat angles C4'-P-C4' energy: -34.598
flat angles P-C4'-P energy: -25.967
tors. eta vs tors. theta energy: -58.453
Dist. restrs. and SS energy: 5.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -557.021035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.021035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.593890 (E_RNA)
where:
Base-Base interactions energy: -388.969
where: short stacking energy: -170.037
Base-Backbone interact. energy: -0.426
local terms energy: -176.816468
where:
bonds (distance) C4'-P energy: -33.994
bonds (distance) P-C4' energy: -36.104
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -19.290
tors. eta vs tors. theta energy: -54.619
Dist. restrs. and SS energy: 6.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -563.302828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.302828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.241281 (E_RNA)
where:
Base-Base interactions energy: -383.046
where: short stacking energy: -179.669
Base-Backbone interact. energy: -0.326
local terms energy: -185.869656
where:
bonds (distance) C4'-P energy: -34.067
bonds (distance) P-C4' energy: -35.844
flat angles C4'-P-C4' energy: -36.374
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -58.845
Dist. restrs. and SS energy: 5.938 (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: 398
Temperature: 1.050000
Total energy: -538.941157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.941157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.525731 (E_RNA)
where:
Base-Base interactions energy: -375.491
where: short stacking energy: -163.773
Base-Backbone interact. energy: -0.126
local terms energy: -167.908916
where:
bonds (distance) C4'-P energy: -29.779
bonds (distance) P-C4' energy: -33.319
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -53.854
Dist. restrs. and SS energy: 4.585 (S_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: 398
Temperature: 1.100000
Total energy: -509.143944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.143944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.629855 (E_RNA)
where:
Base-Base interactions energy: -343.609
where: short stacking energy: -154.240
Base-Backbone interact. energy: -0.186
local terms energy: -171.834872
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -32.081
flat angles C4'-P-C4' energy: -37.750
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -53.320
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -425.137100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.137100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.018402 (E_RNA)
where:
Base-Base interactions energy: -289.153
where: short stacking energy: -129.522
Base-Backbone interact. energy: -0.242
local terms energy: -141.623779
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -34.977
flat angles P-C4'-P energy: -18.860
tors. eta vs tors. theta energy: -31.296
Dist. restrs. and SS energy: 5.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -453.618048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.618048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.648628 (E_RNA)
where:
Base-Base interactions energy: -306.611
where: short stacking energy: -128.991
Base-Backbone interact. energy: -0.839
local terms energy: -153.199417
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -29.875
flat angles C4'-P-C4' energy: -37.400
flat angles P-C4'-P energy: -27.188
tors. eta vs tors. theta energy: -34.990
Dist. restrs. and SS energy: 7.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -353.286802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.286802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.184462 (E_RNA)
where:
Base-Base interactions energy: -215.672
where: short stacking energy: -108.975
Base-Backbone interact. energy: -0.258
local terms energy: -142.254953
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -32.615
flat angles C4'-P-C4' energy: -38.332
flat angles P-C4'-P energy: -19.557
tors. eta vs tors. theta energy: -28.815
Dist. restrs. and SS energy: 4.898 (S_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: 398
Temperature: 1.300000
Total energy: -338.186050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.186050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.913308 (E_RNA)
where:
Base-Base interactions energy: -218.958
where: short stacking energy: -113.463
Base-Backbone interact. energy: 0.580
local terms energy: -125.535016
where:
bonds (distance) C4'-P energy: -20.668
bonds (distance) P-C4' energy: -33.511
flat angles C4'-P-C4' energy: -37.976
flat angles P-C4'-P energy: -7.968
tors. eta vs tors. theta energy: -25.412
Dist. restrs. and SS energy: 5.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -180.681490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.681490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.478452 (E_RNA)
where:
Base-Base interactions energy: -110.085
where: short stacking energy: -57.934
Base-Backbone interact. energy: -0.378
local terms energy: -79.014860
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -24.256
flat angles C4'-P-C4' energy: -23.240
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: 2.964
Dist. restrs. and SS energy: 8.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -583.939644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.939644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.142619 (E_RNA)
where:
Base-Base interactions energy: -394.665
where: short stacking energy: -179.855
Base-Backbone interact. energy: -0.346
local terms energy: -195.755605
where:
bonds (distance) C4'-P energy: -36.764
bonds (distance) P-C4' energy: -35.494
flat angles C4'-P-C4' energy: -39.942
flat angles P-C4'-P energy: -26.725
tors. eta vs tors. theta energy: -56.831
Dist. restrs. and SS energy: 6.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -573.975746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.975746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.539540 (E_RNA)
where:
Base-Base interactions energy: -389.422
where: short stacking energy: -180.632
Base-Backbone interact. energy: -0.004
local terms energy: -191.936822
where:
bonds (distance) C4'-P energy: -34.462
bonds (distance) P-C4' energy: -31.568
flat angles C4'-P-C4' energy: -36.837
flat angles P-C4'-P energy: -30.993
tors. eta vs tors. theta energy: -58.076
Dist. restrs. and SS energy: 5.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -551.744519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.744519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.847177 (E_RNA)
where:
Base-Base interactions energy: -373.633
where: short stacking energy: -171.775
Base-Backbone interact. energy: -0.599
local terms energy: -183.615310
where:
bonds (distance) C4'-P energy: -34.605
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -41.204
flat angles P-C4'-P energy: -26.455
tors. eta vs tors. theta energy: -53.377
Dist. restrs. and SS energy: 6.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -533.297882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.297882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.925307 (E_RNA)
where:
Base-Base interactions energy: -371.835
where: short stacking energy: -156.850
Base-Backbone interact. energy: -0.028
local terms energy: -167.062048
where:
bonds (distance) C4'-P energy: -39.691
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -33.942
flat angles P-C4'-P energy: -17.575
tors. eta vs tors. theta energy: -46.720
Dist. restrs. and SS energy: 5.627 (S_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: 399
Temperature: 1.100000
Total energy: -500.668272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.668272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.149279 (E_RNA)
where:
Base-Base interactions energy: -352.067
where: short stacking energy: -144.609
Base-Backbone interact. energy: -0.032
local terms energy: -154.050422
where:
bonds (distance) C4'-P energy: -27.598
bonds (distance) P-C4' energy: -31.670
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -43.307
Dist. restrs. and SS energy: 5.481 (S_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: 399
Temperature: 1.150000
Total energy: -471.841908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.841908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.841497 (E_RNA)
where:
Base-Base interactions energy: -327.292
where: short stacking energy: -134.393
Base-Backbone interact. energy: -0.088
local terms energy: -148.530801
where:
bonds (distance) C4'-P energy: -34.379
bonds (distance) P-C4' energy: -32.532
flat angles C4'-P-C4' energy: -26.427
flat angles P-C4'-P energy: -17.380
tors. eta vs tors. theta energy: -37.812
Dist. restrs. and SS energy: 4.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -451.000197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.000197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.519933 (E_RNA)
where:
Base-Base interactions energy: -306.501
where: short stacking energy: -136.837
Base-Backbone interact. energy: -0.480
local terms energy: -149.539639
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -29.383
flat angles C4'-P-C4' energy: -26.834
flat angles P-C4'-P energy: -25.778
tors. eta vs tors. theta energy: -39.827
Dist. restrs. and SS energy: 5.520 (S_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: 399
Temperature: 1.250000
Total energy: -295.440849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.440849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.500939 (E_RNA)
where:
Base-Base interactions energy: -178.727
where: short stacking energy: -83.802
Base-Backbone interact. energy: -0.025
local terms energy: -121.748227
where:
bonds (distance) C4'-P energy: -30.880
bonds (distance) P-C4' energy: -36.615
flat angles C4'-P-C4' energy: -27.040
flat angles P-C4'-P energy: -13.771
tors. eta vs tors. theta energy: -13.442
Dist. restrs. and SS energy: 5.060 (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: 1
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -346.997605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.997605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.744444 (E_RNA)
where:
Base-Base interactions energy: -208.135
where: short stacking energy: -96.973
Base-Backbone interact. energy: -1.265
local terms energy: -144.344046
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -36.788
flat angles C4'-P-C4' energy: -30.303
flat angles P-C4'-P energy: -21.319
tors. eta vs tors. theta energy: -28.311
Dist. restrs. and SS energy: 6.747 (S_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: 399
Temperature: 1.350000
Total energy: -203.224753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.224753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.353366 (E_RNA)
where:
Base-Base interactions energy: -115.868
where: short stacking energy: -57.823
Base-Backbone interact. energy: 1.565
local terms energy: -96.049801
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -24.318
flat angles C4'-P-C4' energy: -30.964
flat angles P-C4'-P energy: -15.550
tors. eta vs tors. theta energy: -1.156
Dist. restrs. and SS energy: 7.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -581.050398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.050398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.188792 (E_RNA)
where:
Base-Base interactions energy: -388.289
where: short stacking energy: -175.498
Base-Backbone interact. energy: -0.861
local terms energy: -197.477477
where:
bonds (distance) C4'-P energy: -32.730
bonds (distance) P-C4' energy: -33.664
flat angles C4'-P-C4' energy: -40.556
flat angles P-C4'-P energy: -31.915
tors. eta vs tors. theta energy: -58.613
Dist. restrs. and SS energy: 5.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -565.895979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.895979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.523448 (E_RNA)
where:
Base-Base interactions energy: -398.528
where: short stacking energy: -164.401
Base-Backbone interact. energy: -0.308
local terms energy: -175.453062
where:
bonds (distance) C4'-P energy: -35.171
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -34.312
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -50.490
Dist. restrs. and SS energy: 6.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -561.606831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.606831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.104597 (E_RNA)
where:
Base-Base interactions energy: -387.313
where: short stacking energy: -168.673
Base-Backbone interact. energy: -0.404
local terms energy: -179.616979
where:
bonds (distance) C4'-P energy: -34.481
bonds (distance) P-C4' energy: -22.509
flat angles C4'-P-C4' energy: -37.903
flat angles P-C4'-P energy: -26.218
tors. eta vs tors. theta energy: -58.505
Dist. restrs. and SS energy: 5.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -542.596686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.596686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.572304 (E_RNA)
where:
Base-Base interactions energy: -374.272
where: short stacking energy: -169.258
Base-Backbone interact. energy: -0.402
local terms energy: -173.979822
where:
bonds (distance) C4'-P energy: -27.855
bonds (distance) P-C4' energy: -35.827
flat angles C4'-P-C4' energy: -34.529
flat angles P-C4'-P energy: -25.080
tors. eta vs tors. theta energy: -50.688
Dist. restrs. and SS energy: 5.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -486.061929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.061929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.381856 (E_RNA)
where:
Base-Base interactions energy: -325.250
where: short stacking energy: -141.309
Base-Backbone interact. energy: -0.890
local terms energy: -166.242117
where:
bonds (distance) C4'-P energy: -34.554
bonds (distance) P-C4' energy: -33.016
flat angles C4'-P-C4' energy: -34.483
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -39.864
Dist. restrs. and SS energy: 6.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -520.610116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.610116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.321425 (E_RNA)
where:
Base-Base interactions energy: -366.516
where: short stacking energy: -157.618
Base-Backbone interact. energy: -0.427
local terms energy: -160.378040
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -36.295
flat angles C4'-P-C4' energy: -24.540
flat angles P-C4'-P energy: -26.283
tors. eta vs tors. theta energy: -48.785
Dist. restrs. and SS energy: 6.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -476.364893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.364893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.760415 (E_RNA)
where:
Base-Base interactions energy: -325.947
where: short stacking energy: -144.617
Base-Backbone interact. energy: -0.054
local terms energy: -155.759523
where:
bonds (distance) C4'-P energy: -31.327
bonds (distance) P-C4' energy: -27.123
flat angles C4'-P-C4' energy: -33.041
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -44.857
Dist. restrs. and SS energy: 5.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -304.687819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.687819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.526650 (E_RNA)
where:
Base-Base interactions energy: -185.623
where: short stacking energy: -91.737
Base-Backbone interact. energy: 0.150
local terms energy: -124.053510
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -24.726
flat angles C4'-P-C4' energy: -33.437
flat angles P-C4'-P energy: -20.066
tors. eta vs tors. theta energy: -20.688
Dist. restrs. and SS energy: 4.839 (S_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: 400
Temperature: 1.300000
Total energy: -339.651297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.651297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.614048 (E_RNA)
where:
Base-Base interactions energy: -224.564
where: short stacking energy: -107.259
Base-Backbone interact. energy: -0.123
local terms energy: -119.926426
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -16.971
tors. eta vs tors. theta energy: -23.401
Dist. restrs. and SS energy: 4.963 (S_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: 400
Temperature: 1.350000
Total energy: -183.971033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.971033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.043759 (E_RNA)
where:
Base-Base interactions energy: -87.174
where: short stacking energy: -49.371
Base-Backbone interact. energy: -0.425
local terms energy: -101.444936
where:
bonds (distance) C4'-P energy: -23.504
bonds (distance) P-C4' energy: -33.727
flat angles C4'-P-C4' energy: -22.866
flat angles P-C4'-P energy: -17.180
tors. eta vs tors. theta energy: -4.168
Dist. restrs. and SS energy: 5.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -582.656557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.656557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.396070 (E_RNA)
where:
Base-Base interactions energy: -414.163
where: short stacking energy: -182.920
Base-Backbone interact. energy: -0.258
local terms energy: -173.975681
where:
bonds (distance) C4'-P energy: -22.962
bonds (distance) P-C4' energy: -36.584
flat angles C4'-P-C4' energy: -37.705
flat angles P-C4'-P energy: -20.054
tors. eta vs tors. theta energy: -56.670
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -575.358208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.358208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.700460 (E_RNA)
where:
Base-Base interactions energy: -397.185
where: short stacking energy: -177.747
Base-Backbone interact. energy: -0.316
local terms energy: -183.199611
where:
bonds (distance) C4'-P energy: -31.392
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -37.410
flat angles P-C4'-P energy: -27.882
tors. eta vs tors. theta energy: -57.042
Dist. restrs. and SS energy: 5.342 (S_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: 401
Temperature: 1.000000
Total energy: -545.236331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.236331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.292468 (E_RNA)
where:
Base-Base interactions energy: -375.540
where: short stacking energy: -162.768
Base-Backbone interact. energy: -0.032
local terms energy: -175.876560
where:
bonds (distance) C4'-P energy: -37.273
bonds (distance) P-C4' energy: -33.555
flat angles C4'-P-C4' energy: -29.246
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -52.993
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -532.434598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.434598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.124194 (E_RNA)
where:
Base-Base interactions energy: -366.928
where: short stacking energy: -175.133
Base-Backbone interact. energy: -0.375
local terms energy: -170.821738
where:
bonds (distance) C4'-P energy: -29.900
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -26.054
tors. eta vs tors. theta energy: -55.562
Dist. restrs. and SS energy: 5.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -483.541422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.541422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.056537 (E_RNA)
where:
Base-Base interactions energy: -325.647
where: short stacking energy: -146.583
Base-Backbone interact. energy: -0.956
local terms energy: -162.452695
where:
bonds (distance) C4'-P energy: -26.196
bonds (distance) P-C4' energy: -30.190
flat angles C4'-P-C4' energy: -30.861
flat angles P-C4'-P energy: -25.755
tors. eta vs tors. theta energy: -49.450
Dist. restrs. and SS energy: 5.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -508.913982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.913982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.511533 (E_RNA)
where:
Base-Base interactions energy: -355.806
where: short stacking energy: -149.221
Base-Backbone interact. energy: -0.050
local terms energy: -158.655484
where:
bonds (distance) C4'-P energy: -33.416
bonds (distance) P-C4' energy: -25.166
flat angles C4'-P-C4' energy: -30.934
flat angles P-C4'-P energy: -18.832
tors. eta vs tors. theta energy: -50.308
Dist. restrs. and SS energy: 5.598 (S_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: 401
Temperature: 1.200000
Total energy: -478.208020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.208020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.278134 (E_RNA)
where:
Base-Base interactions energy: -334.455
where: short stacking energy: -148.800
Base-Backbone interact. energy: -0.169
local terms energy: -150.654297
where:
bonds (distance) C4'-P energy: -25.388
bonds (distance) P-C4' energy: -31.424
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -45.459
Dist. restrs. and SS energy: 7.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -360.289391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.289391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.072981 (E_RNA)
where:
Base-Base interactions energy: -237.170
where: short stacking energy: -101.604
Base-Backbone interact. energy: -1.639
local terms energy: -128.264170
where:
bonds (distance) C4'-P energy: -23.521
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -35.003
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -23.130
Dist. restrs. and SS energy: 6.784 (S_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: 401
Temperature: 1.300000
Total energy: -306.196170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.196170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.363964 (E_RNA)
where:
Base-Base interactions energy: -187.487
where: short stacking energy: -98.602
Base-Backbone interact. energy: 0.200
local terms energy: -124.076634
where:
bonds (distance) C4'-P energy: -17.905
bonds (distance) P-C4' energy: -34.691
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -19.729
Dist. restrs. and SS energy: 5.168 (S_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: 401
Temperature: 1.350000
Total energy: -180.796526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.796526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.793991 (E_RNA)
where:
Base-Base interactions energy: -88.253
where: short stacking energy: -44.932
Base-Backbone interact. energy: -0.965
local terms energy: -97.575832
where:
bonds (distance) C4'-P energy: -27.535
bonds (distance) P-C4' energy: -24.971
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -18.181
tors. eta vs tors. theta energy: 2.489
Dist. restrs. and SS energy: 5.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -570.812254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.812254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.293069 (E_RNA)
where:
Base-Base interactions energy: -389.516
where: short stacking energy: -168.612
Base-Backbone interact. energy: -0.181
local terms energy: -186.595992
where:
bonds (distance) C4'-P energy: -34.733
bonds (distance) P-C4' energy: -35.679
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -58.833
Dist. restrs. and SS energy: 5.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -579.345148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.345148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.850014 (E_RNA)
where:
Base-Base interactions energy: -398.366
where: short stacking energy: -174.537
Base-Backbone interact. energy: -0.155
local terms energy: -186.329639
where:
bonds (distance) C4'-P energy: -30.268
bonds (distance) P-C4' energy: -37.294
flat angles C4'-P-C4' energy: -39.706
flat angles P-C4'-P energy: -25.315
tors. eta vs tors. theta energy: -53.747
Dist. restrs. and SS energy: 5.505 (S_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: 402
Temperature: 1.000000
Total energy: -544.017350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.017350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.125043 (E_RNA)
where:
Base-Base interactions energy: -377.049
where: short stacking energy: -171.967
Base-Backbone interact. energy: -0.285
local terms energy: -172.791430
where:
bonds (distance) C4'-P energy: -29.357
bonds (distance) P-C4' energy: -32.065
flat angles C4'-P-C4' energy: -39.001
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -50.009
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -543.746572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.746572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.189304 (E_RNA)
where:
Base-Base interactions energy: -369.950
where: short stacking energy: -150.745
Base-Backbone interact. energy: -0.083
local terms energy: -179.156775
where:
bonds (distance) C4'-P energy: -31.433
bonds (distance) P-C4' energy: -36.909
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -55.374
Dist. restrs. and SS energy: 5.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -487.146887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.146887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.315674 (E_RNA)
where:
Base-Base interactions energy: -327.637
where: short stacking energy: -147.652
Base-Backbone interact. energy: -0.867
local terms energy: -163.811568
where:
bonds (distance) C4'-P energy: -33.063
bonds (distance) P-C4' energy: -28.587
flat angles C4'-P-C4' energy: -36.750
flat angles P-C4'-P energy: -24.953
tors. eta vs tors. theta energy: -40.459
Dist. restrs. and SS energy: 5.169 (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: 2
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -500.556946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.556946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.377026 (E_RNA)
where:
Base-Base interactions energy: -347.918
where: short stacking energy: -153.425
Base-Backbone interact. energy: -0.301
local terms energy: -159.757442
where:
bonds (distance) C4'-P energy: -24.386
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -35.815
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -47.236
Dist. restrs. and SS energy: 5.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -483.874916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.874916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.947941 (E_RNA)
where:
Base-Base interactions energy: -331.560
where: short stacking energy: -148.931
Base-Backbone interact. energy: -0.094
local terms energy: -158.294167
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -31.455
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -25.337
tors. eta vs tors. theta energy: -46.274
Dist. restrs. and SS energy: 6.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -363.662217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.662217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.381144 (E_RNA)
where:
Base-Base interactions energy: -230.467
where: short stacking energy: -104.776
Base-Backbone interact. energy: -1.694
local terms energy: -136.220618
where:
bonds (distance) C4'-P energy: -28.146
bonds (distance) P-C4' energy: -30.637
flat angles C4'-P-C4' energy: -28.636
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -28.426
Dist. restrs. and SS energy: 4.719 (S_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: 402
Temperature: 1.300000
Total energy: -266.935448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.935448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.413980 (E_RNA)
where:
Base-Base interactions energy: -156.862
where: short stacking energy: -73.332
Base-Backbone interact. energy: 0.729
local terms energy: -120.280855
where:
bonds (distance) C4'-P energy: -32.518
bonds (distance) P-C4' energy: -30.592
flat angles C4'-P-C4' energy: -30.758
flat angles P-C4'-P energy: -17.267
tors. eta vs tors. theta energy: -9.146
Dist. restrs. and SS energy: 9.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -154.927328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.927328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.066312 (E_RNA)
where:
Base-Base interactions energy: -69.960
where: short stacking energy: -48.466
Base-Backbone interact. energy: -0.517
local terms energy: -94.668627
where:
bonds (distance) C4'-P energy: -32.954
bonds (distance) P-C4' energy: -26.399
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -6.094
tors. eta vs tors. theta energy: 1.495
Dist. restrs. and SS energy: 10.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -585.290516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.290516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.109275 (E_RNA)
where:
Base-Base interactions energy: -409.654
where: short stacking energy: -182.747
Base-Backbone interact. energy: -0.616
local terms energy: -181.839174
where:
bonds (distance) C4'-P energy: -30.943
bonds (distance) P-C4' energy: -33.035
flat angles C4'-P-C4' energy: -38.517
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -57.078
Dist. restrs. and SS energy: 6.819 (S_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: 403
Temperature: 0.950000
Total energy: -554.279787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.279787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.915303 (E_RNA)
where:
Base-Base interactions energy: -388.211
where: short stacking energy: -155.474
Base-Backbone interact. energy: -0.011
local terms energy: -171.692436
where:
bonds (distance) C4'-P energy: -33.436
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -34.665
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -53.072
Dist. restrs. and SS energy: 5.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -557.503585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.503585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.822783 (E_RNA)
where:
Base-Base interactions energy: -385.214
where: short stacking energy: -172.155
Base-Backbone interact. energy: -0.207
local terms energy: -179.703722
where:
bonds (distance) C4'-P energy: -31.678
bonds (distance) P-C4' energy: -35.848
flat angles C4'-P-C4' energy: -35.656
flat angles P-C4'-P energy: -26.209
tors. eta vs tors. theta energy: -50.313
Dist. restrs. and SS energy: 5.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -539.542012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.542012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.689720 (E_RNA)
where:
Base-Base interactions energy: -380.072
where: short stacking energy: -158.606
Base-Backbone interact. energy: -0.822
local terms energy: -163.857068
where:
bonds (distance) C4'-P energy: -31.966
bonds (distance) P-C4' energy: -22.893
flat angles C4'-P-C4' energy: -36.936
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -53.066
Dist. restrs. and SS energy: 5.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -486.821507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.821507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.666884 (E_RNA)
where:
Base-Base interactions energy: -331.060
where: short stacking energy: -144.234
Base-Backbone interact. energy: 0.224
local terms energy: -161.831270
where:
bonds (distance) C4'-P energy: -32.640
bonds (distance) P-C4' energy: -27.238
flat angles C4'-P-C4' energy: -31.441
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -45.901
Dist. restrs. and SS energy: 5.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -504.901205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.901205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.654756 (E_RNA)
where:
Base-Base interactions energy: -349.177
where: short stacking energy: -157.511
Base-Backbone interact. energy: -0.605
local terms energy: -160.872641
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -33.598
flat angles P-C4'-P energy: -25.597
tors. eta vs tors. theta energy: -49.950
Dist. restrs. and SS energy: 5.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -486.256081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.256081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.815262 (E_RNA)
where:
Base-Base interactions energy: -343.024
where: short stacking energy: -151.346
Base-Backbone interact. energy: -0.523
local terms energy: -148.268381
where:
bonds (distance) C4'-P energy: -18.971
bonds (distance) P-C4' energy: -25.479
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -49.578
Dist. restrs. and SS energy: 5.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -319.613219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.613219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.590355 (E_RNA)
where:
Base-Base interactions energy: -197.246
where: short stacking energy: -91.306
Base-Backbone interact. energy: 0.152
local terms energy: -127.496302
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -23.845
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -22.968
tors. eta vs tors. theta energy: -19.814
Dist. restrs. and SS energy: 4.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -287.883417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.883417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.880814 (E_RNA)
where:
Base-Base interactions energy: -172.806
where: short stacking energy: -86.218
Base-Backbone interact. energy: -0.397
local terms energy: -119.678146
where:
bonds (distance) C4'-P energy: -26.702
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -14.848
Dist. restrs. and SS energy: 4.997 (S_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: 403
Temperature: 1.350000
Total energy: -166.991290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.991290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.284083 (E_RNA)
where:
Base-Base interactions energy: -79.187
where: short stacking energy: -50.265
Base-Backbone interact. energy: 0.257
local terms energy: -99.354518
where:
bonds (distance) C4'-P energy: -34.603
bonds (distance) P-C4' energy: -33.552
flat angles C4'-P-C4' energy: -16.833
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: 1.022
Dist. restrs. and SS energy: 11.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -581.383372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.383372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.834995 (E_RNA)
where:
Base-Base interactions energy: -398.448
where: short stacking energy: -180.554
Base-Backbone interact. energy: -0.007
local terms energy: -190.220557
where:
bonds (distance) C4'-P energy: -33.104
bonds (distance) P-C4' energy: -39.253
flat angles C4'-P-C4' energy: -37.582
flat angles P-C4'-P energy: -24.042
tors. eta vs tors. theta energy: -56.239
Dist. restrs. and SS energy: 6.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -578.847044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.847044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.191046 (E_RNA)
where:
Base-Base interactions energy: -399.508
where: short stacking energy: -177.723
Base-Backbone interact. energy: -0.044
local terms energy: -186.057684
where:
bonds (distance) C4'-P energy: -30.777
bonds (distance) P-C4' energy: -35.234
flat angles C4'-P-C4' energy: -35.622
flat angles P-C4'-P energy: -26.908
tors. eta vs tors. theta energy: -57.516
Dist. restrs. and SS energy: 6.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -549.596840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.596840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.823732 (E_RNA)
where:
Base-Base interactions energy: -373.958
where: short stacking energy: -163.064
Base-Backbone interact. energy: 2.736
local terms energy: -186.220854
where:
bonds (distance) C4'-P energy: -32.608
bonds (distance) P-C4' energy: -34.152
flat angles C4'-P-C4' energy: -37.173
flat angles P-C4'-P energy: -30.810
tors. eta vs tors. theta energy: -51.478
Dist. restrs. and SS energy: 5.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.619 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -551.769094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.769094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.363657 (E_RNA)
where:
Base-Base interactions energy: -383.559
where: short stacking energy: -171.180
Base-Backbone interact. energy: -0.008
local terms energy: -174.796482
where:
bonds (distance) C4'-P energy: -23.456
bonds (distance) P-C4' energy: -36.655
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -24.346
tors. eta vs tors. theta energy: -56.839
Dist. restrs. and SS energy: 6.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -503.377218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.377218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.846154 (E_RNA)
where:
Base-Base interactions energy: -325.082
where: short stacking energy: -159.835
Base-Backbone interact. energy: -0.043
local terms energy: -182.721154
where:
bonds (distance) C4'-P energy: -31.008
bonds (distance) P-C4' energy: -34.253
flat angles C4'-P-C4' energy: -37.556
flat angles P-C4'-P energy: -26.407
tors. eta vs tors. theta energy: -53.497
Dist. restrs. and SS energy: 4.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -483.438331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.438331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.864185 (E_RNA)
where:
Base-Base interactions energy: -328.819
where: short stacking energy: -148.091
Base-Backbone interact. energy: 0.243
local terms energy: -161.288467
where:
bonds (distance) C4'-P energy: -32.019
bonds (distance) P-C4' energy: -32.307
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -23.991
tors. eta vs tors. theta energy: -43.311
Dist. restrs. and SS energy: 6.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -487.480251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.480251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.395396 (E_RNA)
where:
Base-Base interactions energy: -341.850
where: short stacking energy: -144.149
Base-Backbone interact. energy: -0.014
local terms energy: -152.531145
where:
bonds (distance) C4'-P energy: -23.313
bonds (distance) P-C4' energy: -34.028
flat angles C4'-P-C4' energy: -32.086
flat angles P-C4'-P energy: -19.751
tors. eta vs tors. theta energy: -43.353
Dist. restrs. and SS energy: 6.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -324.935984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.935984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.347024 (E_RNA)
where:
Base-Base interactions energy: -202.431
where: short stacking energy: -98.106
Base-Backbone interact. energy: 0.369
local terms energy: -129.285328
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -22.020
tors. eta vs tors. theta energy: -19.597
Dist. restrs. and SS energy: 6.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -279.691312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.691312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.325875 (E_RNA)
where:
Base-Base interactions energy: -163.831
where: short stacking energy: -78.073
Base-Backbone interact. energy: -0.475
local terms energy: -124.019906
where:
bonds (distance) C4'-P energy: -26.507
bonds (distance) P-C4' energy: -34.741
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -15.208
Dist. restrs. and SS energy: 8.635 (S_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: 404
Temperature: 1.350000
Total energy: -166.645990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.645990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.517190 (E_RNA)
where:
Base-Base interactions energy: -78.679
where: short stacking energy: -45.042
Base-Backbone interact. energy: -0.282
local terms energy: -95.556787
where:
bonds (distance) C4'-P energy: -23.889
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -28.425
flat angles P-C4'-P energy: -9.508
tors. eta vs tors. theta energy: -5.798
Dist. restrs. and SS energy: 7.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -582.410754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.410754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.039894 (E_RNA)
where:
Base-Base interactions energy: -398.599
where: short stacking energy: -181.155
Base-Backbone interact. energy: -0.004
local terms energy: -189.460777
where:
bonds (distance) C4'-P energy: -32.742
bonds (distance) P-C4' energy: -35.012
flat angles C4'-P-C4' energy: -38.041
flat angles P-C4'-P energy: -25.510
tors. eta vs tors. theta energy: -58.156
Dist. restrs. and SS energy: 5.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -570.140217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.140217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.129932 (E_RNA)
where:
Base-Base interactions energy: -385.917
where: short stacking energy: -176.554
Base-Backbone interact. energy: -0.049
local terms energy: -189.163531
where:
bonds (distance) C4'-P energy: -34.255
bonds (distance) P-C4' energy: -33.056
flat angles C4'-P-C4' energy: -35.821
flat angles P-C4'-P energy: -26.755
tors. eta vs tors. theta energy: -59.276
Dist. restrs. and SS energy: 4.990 (S_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: 405
Temperature: 1.000000
Total energy: -570.560700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.560700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.560439 (E_RNA)
where:
Base-Base interactions energy: -389.077
where: short stacking energy: -179.203
Base-Backbone interact. energy: -0.031
local terms energy: -188.091814
where:
bonds (distance) C4'-P energy: -31.509
bonds (distance) P-C4' energy: -31.945
flat angles C4'-P-C4' energy: -39.999
flat angles P-C4'-P energy: -25.888
tors. eta vs tors. theta energy: -58.751
Dist. restrs. and SS energy: 6.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -545.356581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.356581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.155823 (E_RNA)
where:
Base-Base interactions energy: -374.195
where: short stacking energy: -172.157
Base-Backbone interact. energy: -0.026
local terms energy: -176.340685
where:
bonds (distance) C4'-P energy: -37.294
bonds (distance) P-C4' energy: -28.306
flat angles C4'-P-C4' energy: -37.960
flat angles P-C4'-P energy: -17.296
tors. eta vs tors. theta energy: -55.485
Dist. restrs. and SS energy: 4.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -492.072814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.072814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.526054 (E_RNA)
where:
Base-Base interactions energy: -332.104
where: short stacking energy: -150.606
Base-Backbone interact. energy: -0.138
local terms energy: -166.838764
where:
bonds (distance) C4'-P energy: -25.892
bonds (distance) P-C4' energy: -36.342
flat angles C4'-P-C4' energy: -32.250
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -49.866
Dist. restrs. and SS energy: 6.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -521.386133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.386133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.990647 (E_RNA)
where:
Base-Base interactions energy: -354.180
where: short stacking energy: -153.511
Base-Backbone interact. energy: -0.073
local terms energy: -172.737614
where:
bonds (distance) C4'-P energy: -34.083
bonds (distance) P-C4' energy: -31.570
flat angles C4'-P-C4' energy: -36.997
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -48.377
Dist. restrs. and SS energy: 5.605 (S_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: 405
Temperature: 1.200000
Total energy: -488.565064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.565064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.169988 (E_RNA)
where:
Base-Base interactions energy: -336.720
where: short stacking energy: -146.579
Base-Backbone interact. energy: -0.556
local terms energy: -157.894211
where:
bonds (distance) C4'-P energy: -27.540
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -29.221
flat angles P-C4'-P energy: -26.123
tors. eta vs tors. theta energy: -46.103
Dist. restrs. and SS energy: 6.605 (S_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: 405
Temperature: 1.250000
Total energy: -325.799475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.799475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.883509 (E_RNA)
where:
Base-Base interactions energy: -207.067
where: short stacking energy: -85.740
Base-Backbone interact. energy: -1.182
local terms energy: -124.634354
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -31.274
flat angles C4'-P-C4' energy: -33.309
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -13.468
Dist. restrs. and SS energy: 7.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -284.728917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.728917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.189064 (E_RNA)
where:
Base-Base interactions energy: -160.600
where: short stacking energy: -80.298
Base-Backbone interact. energy: -0.927
local terms energy: -128.662076
where:
bonds (distance) C4'-P energy: -32.366
bonds (distance) P-C4' energy: -31.385
flat angles C4'-P-C4' energy: -36.449
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: -12.608
Dist. restrs. and SS energy: 5.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -176.581350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.581350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.088603 (E_RNA)
where:
Base-Base interactions energy: -96.479
where: short stacking energy: -62.196
Base-Backbone interact. energy: -0.348
local terms energy: -95.262139
where:
bonds (distance) C4'-P energy: -22.821
bonds (distance) P-C4' energy: -21.484
flat angles C4'-P-C4' energy: -26.621
flat angles P-C4'-P energy: -19.430
tors. eta vs tors. theta energy: -4.906
Dist. restrs. and SS energy: 15.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -583.568466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.568466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.192630 (E_RNA)
where:
Base-Base interactions energy: -388.788
where: short stacking energy: -176.991
Base-Backbone interact. energy: -0.077
local terms energy: -200.328082
where:
bonds (distance) C4'-P energy: -35.177
bonds (distance) P-C4' energy: -39.382
flat angles C4'-P-C4' energy: -40.090
flat angles P-C4'-P energy: -25.437
tors. eta vs tors. theta energy: -60.242
Dist. restrs. and SS energy: 5.624 (S_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: 406
Temperature: 0.950000
Total energy: -560.941737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.941737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.445766 (E_RNA)
where:
Base-Base interactions energy: -381.544
where: short stacking energy: -178.294
Base-Backbone interact. energy: -0.006
local terms energy: -184.896151
where:
bonds (distance) C4'-P energy: -28.732
bonds (distance) P-C4' energy: -36.360
flat angles C4'-P-C4' energy: -38.347
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -57.273
Dist. restrs. and SS energy: 5.504 (S_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: 406
Temperature: 1.000000
Total energy: -551.664669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.664669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.308427 (E_RNA)
where:
Base-Base interactions energy: -387.758
where: short stacking energy: -177.036
Base-Backbone interact. energy: 2.101
local terms energy: -170.651664
where:
bonds (distance) C4'-P energy: -33.621
bonds (distance) P-C4' energy: -29.040
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -17.823
tors. eta vs tors. theta energy: -57.408
Dist. restrs. and SS energy: 4.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -538.603973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.603973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.671408 (E_RNA)
where:
Base-Base interactions energy: -368.572
where: short stacking energy: -154.796
Base-Backbone interact. energy: 0.530
local terms energy: -175.788400
where:
bonds (distance) C4'-P energy: -30.507
bonds (distance) P-C4' energy: -28.752
flat angles C4'-P-C4' energy: -35.069
flat angles P-C4'-P energy: -30.529
tors. eta vs tors. theta energy: -50.932
Dist. restrs. and SS energy: 5.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -513.484786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.484786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.016500 (E_RNA)
where:
Base-Base interactions energy: -348.288
where: short stacking energy: -154.650
Base-Backbone interact. energy: -0.292
local terms energy: -171.436828
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -31.021
flat angles C4'-P-C4' energy: -34.188
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -54.398
Dist. restrs. and SS energy: 6.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -512.567930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.567930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.306258 (E_RNA)
where:
Base-Base interactions energy: -364.773
where: short stacking energy: -158.140
Base-Backbone interact. energy: -0.969
local terms energy: -152.563882
where:
bonds (distance) C4'-P energy: -18.361
bonds (distance) P-C4' energy: -31.674
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -20.234
tors. eta vs tors. theta energy: -49.855
Dist. restrs. and SS energy: 5.738 (S_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: 406
Temperature: 1.200000
Total energy: -468.028193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.028193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.311769 (E_RNA)
where:
Base-Base interactions energy: -320.571
where: short stacking energy: -141.471
Base-Backbone interact. energy: -0.274
local terms energy: -155.334485
where:
bonds (distance) C4'-P energy: -23.620
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -28.646
flat angles P-C4'-P energy: -28.391
tors. eta vs tors. theta energy: -44.540
Dist. restrs. and SS energy: 6.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -352.926250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.926250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.601740 (E_RNA)
where:
Base-Base interactions energy: -229.656
where: short stacking energy: -112.209
Base-Backbone interact. energy: -0.105
local terms energy: -129.840861
where:
bonds (distance) C4'-P energy: -28.226
bonds (distance) P-C4' energy: -25.356
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -20.118
tors. eta vs tors. theta energy: -26.254
Dist. restrs. and SS energy: 6.675 (S_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: 406
Temperature: 1.300000
Total energy: -298.215717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.215717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.945604 (E_RNA)
where:
Base-Base interactions energy: -186.965
where: short stacking energy: -92.225
Base-Backbone interact. energy: -0.077
local terms energy: -116.903318
where:
bonds (distance) C4'-P energy: -27.958
bonds (distance) P-C4' energy: -20.386
flat angles C4'-P-C4' energy: -27.742
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -18.215
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -168.240832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.240832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.709060 (E_RNA)
where:
Base-Base interactions energy: -57.166
where: short stacking energy: -45.182
Base-Backbone interact. energy: 0.700
local terms energy: -120.718152
where:
bonds (distance) C4'-P energy: -31.137
bonds (distance) P-C4' energy: -31.338
flat angles C4'-P-C4' energy: -29.218
flat angles P-C4'-P energy: -21.049
tors. eta vs tors. theta energy: -7.977
Dist. restrs. and SS energy: 8.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -589.395996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.395996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.658934 (E_RNA)
where:
Base-Base interactions energy: -405.162
where: short stacking energy: -184.004
Base-Backbone interact. energy: -0.218
local terms energy: -190.279201
where:
bonds (distance) C4'-P energy: -30.936
bonds (distance) P-C4' energy: -30.619
flat angles C4'-P-C4' energy: -41.315
flat angles P-C4'-P energy: -26.186
tors. eta vs tors. theta energy: -61.223
Dist. restrs. and SS energy: 6.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -563.123593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.123593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.197338 (E_RNA)
where:
Base-Base interactions energy: -390.363
where: short stacking energy: -168.362
Base-Backbone interact. energy: -0.150
local terms energy: -179.145342
where:
bonds (distance) C4'-P energy: -32.916
bonds (distance) P-C4' energy: -31.969
flat angles C4'-P-C4' energy: -36.811
flat angles P-C4'-P energy: -27.110
tors. eta vs tors. theta energy: -50.339
Dist. restrs. and SS energy: 6.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -545.182706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.182706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.469406 (E_RNA)
where:
Base-Base interactions energy: -377.139
where: short stacking energy: -166.522
Base-Backbone interact. energy: -1.133
local terms energy: -173.197356
where:
bonds (distance) C4'-P energy: -33.999
bonds (distance) P-C4' energy: -30.258
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -52.061
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -519.079311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.079311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.377877 (E_RNA)
where:
Base-Base interactions energy: -357.488
where: short stacking energy: -154.515
Base-Backbone interact. energy: -0.135
local terms energy: -168.195672
where:
bonds (distance) C4'-P energy: -17.854
bonds (distance) P-C4' energy: -35.577
flat angles C4'-P-C4' energy: -35.270
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -53.402
Dist. restrs. and SS energy: 6.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -487.640226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.640226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.684586 (E_RNA)
where:
Base-Base interactions energy: -337.791
where: short stacking energy: -150.448
Base-Backbone interact. energy: -0.481
local terms energy: -155.412656
where:
bonds (distance) C4'-P energy: -25.042
bonds (distance) P-C4' energy: -25.440
flat angles C4'-P-C4' energy: -34.704
flat angles P-C4'-P energy: -20.039
tors. eta vs tors. theta energy: -50.187
Dist. restrs. and SS energy: 6.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -519.562572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.562572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.312636 (E_RNA)
where:
Base-Base interactions energy: -368.135
where: short stacking energy: -164.020
Base-Backbone interact. energy: -0.049
local terms energy: -157.329235
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -29.244
flat angles C4'-P-C4' energy: -32.636
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -53.416
Dist. restrs. and SS energy: 5.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -472.216309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.216309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.217027 (E_RNA)
where:
Base-Base interactions energy: -326.135
where: short stacking energy: -133.237
Base-Backbone interact. energy: -1.330
local terms energy: -151.752094
where:
bonds (distance) C4'-P energy: -23.490
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -30.815
flat angles P-C4'-P energy: -24.901
tors. eta vs tors. theta energy: -39.770
Dist. restrs. and SS energy: 7.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -372.340637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.340637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.366111 (E_RNA)
where:
Base-Base interactions energy: -244.057
where: short stacking energy: -122.331
Base-Backbone interact. energy: 0.172
local terms energy: -133.481269
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -32.326
flat angles C4'-P-C4' energy: -26.845
flat angles P-C4'-P energy: -16.580
tors. eta vs tors. theta energy: -31.992
Dist. restrs. and SS energy: 5.025 (S_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: 407
Temperature: 1.300000
Total energy: -265.875857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.875857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.453135 (E_RNA)
where:
Base-Base interactions energy: -145.317
where: short stacking energy: -78.192
Base-Backbone interact. energy: -0.226
local terms energy: -125.910298
where:
bonds (distance) C4'-P energy: -23.627
bonds (distance) P-C4' energy: -32.849
flat angles C4'-P-C4' energy: -31.671
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -18.373
Dist. restrs. and SS energy: 5.577 (S_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: 407
Temperature: 1.350000
Total energy: -210.278326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.278326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.847321 (E_RNA)
where:
Base-Base interactions energy: -133.956
where: short stacking energy: -68.959
Base-Backbone interact. energy: -1.223
local terms energy: -85.668379
where:
bonds (distance) C4'-P energy: -13.878
bonds (distance) P-C4' energy: -21.702
flat angles C4'-P-C4' energy: -22.254
flat angles P-C4'-P energy: -18.011
tors. eta vs tors. theta energy: -9.823
Dist. restrs. and SS energy: 10.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -577.873758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.873758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.115181 (E_RNA)
where:
Base-Base interactions energy: -406.444
where: short stacking energy: -165.247
Base-Backbone interact. energy: -0.236
local terms energy: -176.435299
where:
bonds (distance) C4'-P energy: -34.409
bonds (distance) P-C4' energy: -32.017
flat angles C4'-P-C4' energy: -35.793
flat angles P-C4'-P energy: -23.846
tors. eta vs tors. theta energy: -50.371
Dist. restrs. and SS energy: 5.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -541.509960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.509960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.812222 (E_RNA)
where:
Base-Base interactions energy: -357.138
where: short stacking energy: -156.855
Base-Backbone interact. energy: -0.172
local terms energy: -189.502374
where:
bonds (distance) C4'-P energy: -37.689
bonds (distance) P-C4' energy: -34.334
flat angles C4'-P-C4' energy: -37.790
flat angles P-C4'-P energy: -30.067
tors. eta vs tors. theta energy: -49.623
Dist. restrs. and SS energy: 5.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -539.946341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.946341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.579375 (E_RNA)
where:
Base-Base interactions energy: -373.912
where: short stacking energy: -154.298
Base-Backbone interact. energy: -0.060
local terms energy: -171.607594
where:
bonds (distance) C4'-P energy: -28.829
bonds (distance) P-C4' energy: -29.550
flat angles C4'-P-C4' energy: -35.872
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -50.662
Dist. restrs. and SS energy: 5.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -519.396854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.396854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.356603 (E_RNA)
where:
Base-Base interactions energy: -361.924
where: short stacking energy: -152.717
Base-Backbone interact. energy: -0.099
local terms energy: -162.333765
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -30.972
flat angles C4'-P-C4' energy: -32.207
flat angles P-C4'-P energy: -27.357
tors. eta vs tors. theta energy: -48.505
Dist. restrs. and SS energy: 4.960 (S_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: 408
Temperature: 1.100000
Total energy: -507.919086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.919086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.169542 (E_RNA)
where:
Base-Base interactions energy: -358.335
where: short stacking energy: -159.131
Base-Backbone interact. energy: -0.578
local terms energy: -154.255888
where:
bonds (distance) C4'-P energy: -33.230
bonds (distance) P-C4' energy: -21.151
flat angles C4'-P-C4' energy: -37.276
flat angles P-C4'-P energy: -15.137
tors. eta vs tors. theta energy: -47.461
Dist. restrs. and SS energy: 5.250 (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: 9
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -474.782045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.782045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.539280 (E_RNA)
where:
Base-Base interactions energy: -331.941
where: short stacking energy: -135.972
Base-Backbone interact. energy: -0.354
local terms energy: -149.244264
where:
bonds (distance) C4'-P energy: -36.521
bonds (distance) P-C4' energy: -30.404
flat angles C4'-P-C4' energy: -31.742
flat angles P-C4'-P energy: -10.844
tors. eta vs tors. theta energy: -39.733
Dist. restrs. and SS energy: 6.757 (S_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: 408
Temperature: 1.200000
Total energy: -475.318680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.318680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.677530 (E_RNA)
where:
Base-Base interactions energy: -333.758
where: short stacking energy: -140.238
Base-Backbone interact. energy: -0.108
local terms energy: -150.324798
where:
bonds (distance) C4'-P energy: -29.545
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -24.047
tors. eta vs tors. theta energy: -39.933
Dist. restrs. and SS energy: 6.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -364.893890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.893890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.187330 (E_RNA)
where:
Base-Base interactions energy: -225.526
where: short stacking energy: -87.481
Base-Backbone interact. energy: -0.163
local terms energy: -144.498005
where:
bonds (distance) C4'-P energy: -38.386
bonds (distance) P-C4' energy: -29.114
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -18.114
tors. eta vs tors. theta energy: -25.276
Dist. restrs. and SS energy: 5.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -270.036695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.036695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.596633 (E_RNA)
where:
Base-Base interactions energy: -149.928
where: short stacking energy: -81.314
Base-Backbone interact. energy: 1.381
local terms energy: -127.050023
where:
bonds (distance) C4'-P energy: -35.884
bonds (distance) P-C4' energy: -35.188
flat angles C4'-P-C4' energy: -25.191
flat angles P-C4'-P energy: -15.245
tors. eta vs tors. theta energy: -15.542
Dist. restrs. and SS energy: 5.560 (S_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: 408
Temperature: 1.350000
Total energy: -172.216595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.216595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.438475 (E_RNA)
where:
Base-Base interactions energy: -75.803
where: short stacking energy: -43.649
Base-Backbone interact. energy: -1.349
local terms energy: -103.286515
where:
bonds (distance) C4'-P energy: -30.580
bonds (distance) P-C4' energy: -36.995
flat angles C4'-P-C4' energy: -18.964
flat angles P-C4'-P energy: -17.824
tors. eta vs tors. theta energy: 1.076
Dist. restrs. and SS energy: 8.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -562.972793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.972793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.780886 (E_RNA)
where:
Base-Base interactions energy: -396.402
where: short stacking energy: -174.300
Base-Backbone interact. energy: -0.075
local terms energy: -171.574325
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -39.918
flat angles C4'-P-C4' energy: -39.832
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -49.829
Dist. restrs. and SS energy: 4.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -575.694642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.694642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.635503 (E_RNA)
where:
Base-Base interactions energy: -384.810
where: short stacking energy: -163.585
Base-Backbone interact. energy: 0.509
local terms energy: -196.334054
where:
bonds (distance) C4'-P energy: -37.823
bonds (distance) P-C4' energy: -37.195
flat angles C4'-P-C4' energy: -39.555
flat angles P-C4'-P energy: -25.604
tors. eta vs tors. theta energy: -56.156
Dist. restrs. and SS energy: 4.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -549.821827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.821827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.052121 (E_RNA)
where:
Base-Base interactions energy: -384.451
where: short stacking energy: -164.394
Base-Backbone interact. energy: 0.398
local terms energy: -170.998343
where:
bonds (distance) C4'-P energy: -33.878
bonds (distance) P-C4' energy: -23.821
flat angles C4'-P-C4' energy: -34.800
flat angles P-C4'-P energy: -24.838
tors. eta vs tors. theta energy: -53.662
Dist. restrs. and SS energy: 5.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -502.383386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.383386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.604713 (E_RNA)
where:
Base-Base interactions energy: -346.814
where: short stacking energy: -144.814
Base-Backbone interact. energy: -0.201
local terms energy: -160.674169
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -30.081
flat angles C4'-P-C4' energy: -40.154
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -38.277
Dist. restrs. and SS energy: 5.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -511.551662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.551662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.543599 (E_RNA)
where:
Base-Base interactions energy: -356.935
where: short stacking energy: -150.521
Base-Backbone interact. energy: -0.078
local terms energy: -160.531131
where:
bonds (distance) C4'-P energy: -30.885
bonds (distance) P-C4' energy: -24.675
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -26.782
tors. eta vs tors. theta energy: -46.483
Dist. restrs. and SS energy: 5.992 (S_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: 409
Temperature: 1.150000
Total energy: -482.104458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.104458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.621908 (E_RNA)
where:
Base-Base interactions energy: -330.827
where: short stacking energy: -145.617
Base-Backbone interact. energy: -0.233
local terms energy: -157.561804
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -50.583
Dist. restrs. and SS energy: 6.517 (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: 9
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -441.445028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.445028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.173414 (E_RNA)
where:
Base-Base interactions energy: -283.246
where: short stacking energy: -123.489
Base-Backbone interact. energy: -0.557
local terms energy: -163.370775
where:
bonds (distance) C4'-P energy: -32.695
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -31.593
flat angles P-C4'-P energy: -28.726
tors. eta vs tors. theta energy: -42.815
Dist. restrs. and SS energy: 5.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -317.674758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.674758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.090493 (E_RNA)
where:
Base-Base interactions energy: -200.100
where: short stacking energy: -101.097
Base-Backbone interact. energy: 1.511
local terms energy: -126.501347
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -23.622
flat angles C4'-P-C4' energy: -30.060
flat angles P-C4'-P energy: -16.751
tors. eta vs tors. theta energy: -27.977
Dist. restrs. and SS energy: 7.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -376.388287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.388287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.667357 (E_RNA)
where:
Base-Base interactions energy: -245.688
where: short stacking energy: -100.509
Base-Backbone interact. energy: -0.155
local terms energy: -135.824573
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -33.600
flat angles C4'-P-C4' energy: -28.941
flat angles P-C4'-P energy: -14.765
tors. eta vs tors. theta energy: -30.722
Dist. restrs. and SS energy: 5.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -154.359716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.359716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.256401 (E_RNA)
where:
Base-Base interactions energy: -53.514
where: short stacking energy: -37.090
Base-Backbone interact. energy: -0.305
local terms energy: -107.437771
where:
bonds (distance) C4'-P energy: -39.844
bonds (distance) P-C4' energy: -24.780
flat angles C4'-P-C4' energy: -27.350
flat angles P-C4'-P energy: -12.785
tors. eta vs tors. theta energy: -2.679
Dist. restrs. and SS energy: 6.897 (S_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: 410
Temperature: 0.900000
Total energy: -577.591448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.591448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.514386 (E_RNA)
where:
Base-Base interactions energy: -397.782
where: short stacking energy: -176.783
Base-Backbone interact. energy: -0.254
local terms energy: -187.352343
where:
bonds (distance) C4'-P energy: -31.770
bonds (distance) P-C4' energy: -31.778
flat angles C4'-P-C4' energy: -38.010
flat angles P-C4'-P energy: -27.739
tors. eta vs tors. theta energy: -58.056
Dist. restrs. and SS energy: 5.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -572.951766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.951766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.632862 (E_RNA)
where:
Base-Base interactions energy: -390.005
where: short stacking energy: -166.651
Base-Backbone interact. energy: -0.076
local terms energy: -187.804920
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -34.455
flat angles C4'-P-C4' energy: -41.463
flat angles P-C4'-P energy: -25.547
tors. eta vs tors. theta energy: -56.773
Dist. restrs. and SS energy: 4.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -560.416688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.416688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.867105 (E_RNA)
where:
Base-Base interactions energy: -399.772
where: short stacking energy: -170.176
Base-Backbone interact. energy: -0.271
local terms energy: -166.824352
where:
bonds (distance) C4'-P energy: -31.216
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -38.129
flat angles P-C4'-P energy: -14.374
tors. eta vs tors. theta energy: -51.740
Dist. restrs. and SS energy: 6.450 (S_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: 410
Temperature: 1.050000
Total energy: -494.493752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.493752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.136436 (E_RNA)
where:
Base-Base interactions energy: -328.813
where: short stacking energy: -148.080
Base-Backbone interact. energy: -0.164
local terms energy: -171.159706
where:
bonds (distance) C4'-P energy: -29.915
bonds (distance) P-C4' energy: -35.886
flat angles C4'-P-C4' energy: -35.820
flat angles P-C4'-P energy: -23.678
tors. eta vs tors. theta energy: -45.860
Dist. restrs. and SS energy: 5.643 (S_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: 410
Temperature: 1.100000
Total energy: -523.530051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.530051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.091783 (E_RNA)
where:
Base-Base interactions energy: -370.917
where: short stacking energy: -165.849
Base-Backbone interact. energy: -0.170
local terms energy: -158.004882
where:
bonds (distance) C4'-P energy: -24.032
bonds (distance) P-C4' energy: -28.411
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -25.570
tors. eta vs tors. theta energy: -49.723
Dist. restrs. and SS energy: 5.562 (S_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: 410
Temperature: 1.150000
Total energy: -481.331009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.331009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.772436 (E_RNA)
where:
Base-Base interactions energy: -345.235
where: short stacking energy: -140.211
Base-Backbone interact. energy: -0.810
local terms energy: -142.727802
where:
bonds (distance) C4'-P energy: -28.441
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -26.024
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -36.712
Dist. restrs. and SS energy: 7.441 (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: 9
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -438.832408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.832408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.131670 (E_RNA)
where:
Base-Base interactions energy: -295.726
where: short stacking energy: -134.731
Base-Backbone interact. energy: -0.113
local terms energy: -148.292773
where:
bonds (distance) C4'-P energy: -27.652
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -33.148
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -40.845
Dist. restrs. and SS energy: 5.299 (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: 3
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -318.065669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.065669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.662152 (E_RNA)
where:
Base-Base interactions energy: -193.143
where: short stacking energy: -119.552
Base-Backbone interact. energy: 0.446
local terms energy: -129.965219
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -26.348
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -15.528
tors. eta vs tors. theta energy: -29.471
Dist. restrs. and SS energy: 4.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -362.445015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.445015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.732927 (E_RNA)
where:
Base-Base interactions energy: -238.398
where: short stacking energy: -103.561
Base-Backbone interact. energy: -0.710
local terms energy: -129.625114
where:
bonds (distance) C4'-P energy: -21.499
bonds (distance) P-C4' energy: -32.643
flat angles C4'-P-C4' energy: -27.057
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -28.406
Dist. restrs. and SS energy: 6.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -187.085435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.085435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.511538 (E_RNA)
where:
Base-Base interactions energy: -95.374
where: short stacking energy: -51.587
Base-Backbone interact. energy: 2.913
local terms energy: -101.051253
where:
bonds (distance) C4'-P energy: -29.995
bonds (distance) P-C4' energy: -36.565
flat angles C4'-P-C4' energy: -21.434
flat angles P-C4'-P energy: -10.783
tors. eta vs tors. theta energy: -2.274
Dist. restrs. and SS energy: 6.426 (S_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: 411
Temperature: 0.900000
Total energy: -583.525876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.525876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.021716 (E_RNA)
where:
Base-Base interactions energy: -400.617
where: short stacking energy: -175.966
Base-Backbone interact. energy: -0.006
local terms energy: -188.398398
where:
bonds (distance) C4'-P energy: -34.678
bonds (distance) P-C4' energy: -34.773
flat angles C4'-P-C4' energy: -40.934
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -58.702
Dist. restrs. and SS energy: 5.496 (S_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: 411
Temperature: 0.950000
Total energy: -549.808016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.808016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.658369 (E_RNA)
where:
Base-Base interactions energy: -375.492
where: short stacking energy: -167.053
Base-Backbone interact. energy: -0.241
local terms energy: -179.924867
where:
bonds (distance) C4'-P energy: -37.540
bonds (distance) P-C4' energy: -27.652
flat angles C4'-P-C4' energy: -36.629
flat angles P-C4'-P energy: -24.560
tors. eta vs tors. theta energy: -53.544
Dist. restrs. and SS energy: 5.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -534.974550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.974550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.965947 (E_RNA)
where:
Base-Base interactions energy: -369.726
where: short stacking energy: -167.200
Base-Backbone interact. energy: 0.810
local terms energy: -172.955631
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -34.141
flat angles C4'-P-C4' energy: -35.247
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -51.946
Dist. restrs. and SS energy: 5.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -537.397877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.397877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.320773 (E_RNA)
where:
Base-Base interactions energy: -371.982
where: short stacking energy: -161.438
Base-Backbone interact. energy: -0.137
local terms energy: -171.293919
where:
bonds (distance) C4'-P energy: -32.591
bonds (distance) P-C4' energy: -33.412
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -49.259
Dist. restrs. and SS energy: 4.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -480.997151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.997151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.291059 (E_RNA)
where:
Base-Base interactions energy: -327.260
where: short stacking energy: -152.452
Base-Backbone interact. energy: -0.161
local terms energy: -159.870304
where:
bonds (distance) C4'-P energy: -29.312
bonds (distance) P-C4' energy: -28.805
flat angles C4'-P-C4' energy: -36.645
flat angles P-C4'-P energy: -25.979
tors. eta vs tors. theta energy: -39.130
Dist. restrs. and SS energy: 6.294 (S_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: 411
Temperature: 1.150000
Total energy: -475.424438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.424438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.321615 (E_RNA)
where:
Base-Base interactions energy: -327.175
where: short stacking energy: -139.024
Base-Backbone interact. energy: -0.355
local terms energy: -153.791470
where:
bonds (distance) C4'-P energy: -28.564
bonds (distance) P-C4' energy: -27.868
flat angles C4'-P-C4' energy: -32.240
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -42.766
Dist. restrs. and SS energy: 5.897 (S_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: 411
Temperature: 1.200000
Total energy: -469.949739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.949739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.131514 (E_RNA)
where:
Base-Base interactions energy: -300.564
where: short stacking energy: -135.985
Base-Backbone interact. energy: -0.570
local terms energy: -173.997879
where:
bonds (distance) C4'-P energy: -35.572
bonds (distance) P-C4' energy: -37.232
flat angles C4'-P-C4' energy: -32.599
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -45.281
Dist. restrs. and SS energy: 5.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -372.319023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.319023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.782613 (E_RNA)
where:
Base-Base interactions energy: -247.897
where: short stacking energy: -109.226
Base-Backbone interact. energy: -0.254
local terms energy: -129.631618
where:
bonds (distance) C4'-P energy: -27.114
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -16.373
tors. eta vs tors. theta energy: -32.861
Dist. restrs. and SS energy: 5.464 (S_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: 411
Temperature: 1.300000
Total energy: -233.902078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.902078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.098937 (E_RNA)
where:
Base-Base interactions energy: -125.576
where: short stacking energy: -64.065
Base-Backbone interact. energy: -0.527
local terms energy: -111.996159
where:
bonds (distance) C4'-P energy: -29.519
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -9.674
tors. eta vs tors. theta energy: -12.891
Dist. restrs. and SS energy: 4.197 (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: 5
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -175.893556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.893556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.506635 (E_RNA)
where:
Base-Base interactions energy: -80.435
where: short stacking energy: -51.074
Base-Backbone interact. energy: 1.954
local terms energy: -103.024816
where:
bonds (distance) C4'-P energy: -29.713
bonds (distance) P-C4' energy: -29.747
flat angles C4'-P-C4' energy: -25.215
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -3.442
Dist. restrs. and SS energy: 5.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -566.642346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.642346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.357839 (E_RNA)
where:
Base-Base interactions energy: -395.134
where: short stacking energy: -167.709
Base-Backbone interact. energy: -0.345
local terms energy: -176.879303
where:
bonds (distance) C4'-P energy: -23.609
bonds (distance) P-C4' energy: -31.505
flat angles C4'-P-C4' energy: -40.313
flat angles P-C4'-P energy: -27.166
tors. eta vs tors. theta energy: -54.286
Dist. restrs. and SS energy: 5.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -566.386775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.386775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.670379 (E_RNA)
where:
Base-Base interactions energy: -395.864
where: short stacking energy: -176.483
Base-Backbone interact. energy: -0.002
local terms energy: -177.995199
where:
bonds (distance) C4'-P energy: -33.547
bonds (distance) P-C4' energy: -35.650
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -20.991
tors. eta vs tors. theta energy: -56.816
Dist. restrs. and SS energy: 5.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -553.138803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.138803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.648404 (E_RNA)
where:
Base-Base interactions energy: -389.082
where: short stacking energy: -161.549
Base-Backbone interact. energy: -0.098
local terms energy: -170.551382
where:
bonds (distance) C4'-P energy: -28.815
bonds (distance) P-C4' energy: -32.770
flat angles C4'-P-C4' energy: -35.116
flat angles P-C4'-P energy: -21.673
tors. eta vs tors. theta energy: -52.178
Dist. restrs. and SS energy: 6.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -530.512018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.512018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.500454 (E_RNA)
where:
Base-Base interactions energy: -355.992
where: short stacking energy: -155.799
Base-Backbone interact. energy: -0.388
local terms energy: -179.897975
where:
bonds (distance) C4'-P energy: -32.320
bonds (distance) P-C4' energy: -33.009
flat angles C4'-P-C4' energy: -41.787
flat angles P-C4'-P energy: -21.160
tors. eta vs tors. theta energy: -51.622
Dist. restrs. and SS energy: 4.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -486.241363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.241363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.710971 (E_RNA)
where:
Base-Base interactions energy: -348.160
where: short stacking energy: -151.411
Base-Backbone interact. energy: 0.551
local terms energy: -145.102007
where:
bonds (distance) C4'-P energy: -25.706
bonds (distance) P-C4' energy: -10.659
flat angles C4'-P-C4' energy: -38.492
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -46.369
Dist. restrs. and SS energy: 6.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -484.657575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.657575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.392551 (E_RNA)
where:
Base-Base interactions energy: -336.760
where: short stacking energy: -135.725
Base-Backbone interact. energy: 0.365
local terms energy: -153.997588
where:
bonds (distance) C4'-P energy: -25.661
bonds (distance) P-C4' energy: -32.807
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -22.613
tors. eta vs tors. theta energy: -43.247
Dist. restrs. and SS energy: 5.735 (S_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: 412
Temperature: 1.200000
Total energy: -431.961183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.961183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.404259 (E_RNA)
where:
Base-Base interactions energy: -280.896
where: short stacking energy: -116.297
Base-Backbone interact. energy: -0.109
local terms energy: -158.399025
where:
bonds (distance) C4'-P energy: -31.473
bonds (distance) P-C4' energy: -28.941
flat angles C4'-P-C4' energy: -31.810
flat angles P-C4'-P energy: -24.494
tors. eta vs tors. theta energy: -41.681
Dist. restrs. and SS energy: 7.443 (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: 1
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -363.527744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.527744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.784069 (E_RNA)
where:
Base-Base interactions energy: -244.353
where: short stacking energy: -102.393
Base-Backbone interact. energy: -0.859
local terms energy: -124.571901
where:
bonds (distance) C4'-P energy: -25.243
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -22.731
flat angles P-C4'-P energy: -18.750
tors. eta vs tors. theta energy: -29.049
Dist. restrs. and SS energy: 6.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -220.244360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.244360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.639998 (E_RNA)
where:
Base-Base interactions energy: -125.412
where: short stacking energy: -62.129
Base-Backbone interact. energy: -0.494
local terms energy: -102.734122
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -38.509
flat angles C4'-P-C4' energy: -20.092
flat angles P-C4'-P energy: -8.160
tors. eta vs tors. theta energy: -9.685
Dist. restrs. and SS energy: 8.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -261.069576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.069576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.773189 (E_RNA)
where:
Base-Base interactions energy: -164.333
where: short stacking energy: -89.947
Base-Backbone interact. energy: 0.892
local terms energy: -104.779832
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -25.211
flat angles C4'-P-C4' energy: -16.617
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -17.527
Dist. restrs. and SS energy: 5.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -576.115822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.115822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.404105 (E_RNA)
where:
Base-Base interactions energy: -400.326
where: short stacking energy: -179.517
Base-Backbone interact. energy: -0.099
local terms energy: -180.978837
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -34.547
flat angles C4'-P-C4' energy: -38.797
flat angles P-C4'-P energy: -27.676
tors. eta vs tors. theta energy: -53.144
Dist. restrs. and SS energy: 5.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -580.033864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.033864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.167537 (E_RNA)
where:
Base-Base interactions energy: -394.896
where: short stacking energy: -173.282
Base-Backbone interact. energy: 0.550
local terms energy: -191.821188
where:
bonds (distance) C4'-P energy: -35.802
bonds (distance) P-C4' energy: -34.468
flat angles C4'-P-C4' energy: -34.767
flat angles P-C4'-P energy: -28.977
tors. eta vs tors. theta energy: -57.807
Dist. restrs. and SS energy: 6.134 (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: 4
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -563.495033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.495033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.424073 (E_RNA)
where:
Base-Base interactions energy: -390.705
where: short stacking energy: -172.104
Base-Backbone interact. energy: 0.314
local terms energy: -179.033000
where:
bonds (distance) C4'-P energy: -32.008
bonds (distance) P-C4' energy: -33.704
flat angles C4'-P-C4' energy: -33.638
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -54.790
Dist. restrs. and SS energy: 5.929 (S_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: 413
Temperature: 1.050000
Total energy: -494.736525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.736525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.586221 (E_RNA)
where:
Base-Base interactions energy: -327.281
where: short stacking energy: -136.497
Base-Backbone interact. energy: -0.367
local terms energy: -172.938328
where:
bonds (distance) C4'-P energy: -32.598
bonds (distance) P-C4' energy: -33.436
flat angles C4'-P-C4' energy: -36.227
flat angles P-C4'-P energy: -21.358
tors. eta vs tors. theta energy: -49.320
Dist. restrs. and SS energy: 5.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -519.354920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.354920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.407570 (E_RNA)
where:
Base-Base interactions energy: -352.929
where: short stacking energy: -153.690
Base-Backbone interact. energy: -0.688
local terms energy: -173.841059
where:
bonds (distance) C4'-P energy: -33.251
bonds (distance) P-C4' energy: -34.520
flat angles C4'-P-C4' energy: -35.046
flat angles P-C4'-P energy: -23.211
tors. eta vs tors. theta energy: -47.813
Dist. restrs. and SS energy: 7.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -504.336864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.336864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.220368 (E_RNA)
where:
Base-Base interactions energy: -347.274
where: short stacking energy: -157.418
Base-Backbone interact. energy: -0.036
local terms energy: -163.909913
where:
bonds (distance) C4'-P energy: -32.127
bonds (distance) P-C4' energy: -34.128
flat angles C4'-P-C4' energy: -34.670
flat angles P-C4'-P energy: -16.964
tors. eta vs tors. theta energy: -46.021
Dist. restrs. and SS energy: 6.884 (S_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: 413
Temperature: 1.200000
Total energy: -403.555033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.555033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.999624 (E_RNA)
where:
Base-Base interactions energy: -272.226
where: short stacking energy: -114.883
Base-Backbone interact. energy: -0.084
local terms energy: -136.689521
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -24.823
flat angles C4'-P-C4' energy: -34.992
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -29.180
Dist. restrs. and SS energy: 5.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -403.964760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.964760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.024834 (E_RNA)
where:
Base-Base interactions energy: -263.026
where: short stacking energy: -105.655
Base-Backbone interact. energy: -0.927
local terms energy: -144.071628
where:
bonds (distance) C4'-P energy: -33.233
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -29.428
flat angles P-C4'-P energy: -22.132
tors. eta vs tors. theta energy: -26.982
Dist. restrs. and SS energy: 4.060 (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: 5
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -237.688612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.688612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.917218 (E_RNA)
where:
Base-Base interactions energy: -140.565
where: short stacking energy: -58.615
Base-Backbone interact. energy: 0.799
local terms energy: -103.150350
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -35.600
flat angles C4'-P-C4' energy: -28.259
flat angles P-C4'-P energy: -8.914
tors. eta vs tors. theta energy: -3.302
Dist. restrs. and SS energy: 5.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -272.921951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.921951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.933857 (E_RNA)
where:
Base-Base interactions energy: -156.547
where: short stacking energy: -72.555
Base-Backbone interact. energy: -0.379
local terms energy: -122.007692
where:
bonds (distance) C4'-P energy: -33.965
bonds (distance) P-C4' energy: -36.731
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -10.088
tors. eta vs tors. theta energy: -12.813
Dist. restrs. and SS energy: 6.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -559.342125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.342125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.559390 (E_RNA)
where:
Base-Base interactions energy: -398.646
where: short stacking energy: -165.397
Base-Backbone interact. energy: 2.031
local terms energy: -168.944451
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -32.520
flat angles C4'-P-C4' energy: -39.668
flat angles P-C4'-P energy: -17.805
tors. eta vs tors. theta energy: -50.817
Dist. restrs. and SS energy: 6.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -566.335533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.335533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.017927 (E_RNA)
where:
Base-Base interactions energy: -384.221
where: short stacking energy: -162.292
Base-Backbone interact. energy: -0.109
local terms energy: -189.587683
where:
bonds (distance) C4'-P energy: -33.797
bonds (distance) P-C4' energy: -37.657
flat angles C4'-P-C4' energy: -38.808
flat angles P-C4'-P energy: -23.959
tors. eta vs tors. theta energy: -55.365
Dist. restrs. and SS energy: 6.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -559.496003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.496003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.109454 (E_RNA)
where:
Base-Base interactions energy: -389.849
where: short stacking energy: -176.078
Base-Backbone interact. energy: -0.697
local terms energy: -177.541882
where:
bonds (distance) C4'-P energy: -33.169
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -36.748
flat angles P-C4'-P energy: -19.313
tors. eta vs tors. theta energy: -57.775
Dist. restrs. and SS energy: 6.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -501.829991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.829991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.722345 (E_RNA)
where:
Base-Base interactions energy: -336.531
where: short stacking energy: -140.673
Base-Backbone interact. energy: -0.433
local terms energy: -169.758864
where:
bonds (distance) C4'-P energy: -37.911
bonds (distance) P-C4' energy: -37.010
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -17.652
tors. eta vs tors. theta energy: -43.828
Dist. restrs. and SS energy: 4.892 (S_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: 414
Temperature: 1.100000
Total energy: -512.815817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.815817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.870496 (E_RNA)
where:
Base-Base interactions energy: -360.622
where: short stacking energy: -153.122
Base-Backbone interact. energy: -0.360
local terms energy: -157.888802
where:
bonds (distance) C4'-P energy: -28.860
bonds (distance) P-C4' energy: -31.402
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -47.637
Dist. restrs. and SS energy: 6.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -491.487860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.487860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.430138 (E_RNA)
where:
Base-Base interactions energy: -340.753
where: short stacking energy: -153.504
Base-Backbone interact. energy: -0.447
local terms energy: -155.230488
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -35.641
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -43.286
Dist. restrs. and SS energy: 4.942 (S_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: 414
Temperature: 1.200000
Total energy: -415.341894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.341894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.660575 (E_RNA)
where:
Base-Base interactions energy: -270.775
where: short stacking energy: -121.554
Base-Backbone interact. energy: -0.512
local terms energy: -150.373024
where:
bonds (distance) C4'-P energy: -28.580
bonds (distance) P-C4' energy: -37.591
flat angles C4'-P-C4' energy: -34.642
flat angles P-C4'-P energy: -14.384
tors. eta vs tors. theta energy: -35.177
Dist. restrs. and SS energy: 6.319 (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: 414
Temperature: 1.250000
Total energy: -371.762064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.762064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.472320 (E_RNA)
where:
Base-Base interactions energy: -244.989
where: short stacking energy: -101.570
Base-Backbone interact. energy: 0.681
local terms energy: -133.164504
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -30.204
flat angles C4'-P-C4' energy: -32.423
flat angles P-C4'-P energy: -20.879
tors. eta vs tors. theta energy: -22.455
Dist. restrs. and SS energy: 5.710 (S_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: 414
Temperature: 1.300000
Total energy: -304.694485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.694485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.694394 (E_RNA)
where:
Base-Base interactions energy: -177.461
where: short stacking energy: -92.014
Base-Backbone interact. energy: -0.148
local terms energy: -132.086290
where:
bonds (distance) C4'-P energy: -27.491
bonds (distance) P-C4' energy: -31.361
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -17.627
tors. eta vs tors. theta energy: -23.876
Dist. restrs. and SS energy: 5.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -228.623199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.623199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.313556 (E_RNA)
where:
Base-Base interactions energy: -133.574
where: short stacking energy: -74.950
Base-Backbone interact. energy: -0.205
local terms energy: -100.534588
where:
bonds (distance) C4'-P energy: -25.045
bonds (distance) P-C4' energy: -22.369
flat angles C4'-P-C4' energy: -28.895
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -8.015
Dist. restrs. and SS energy: 5.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -578.728166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.728166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.225613 (E_RNA)
where:
Base-Base interactions energy: -395.969
where: short stacking energy: -164.344
Base-Backbone interact. energy: -0.220
local terms energy: -189.036861
where:
bonds (distance) C4'-P energy: -31.396
bonds (distance) P-C4' energy: -35.454
flat angles C4'-P-C4' energy: -38.465
flat angles P-C4'-P energy: -28.716
tors. eta vs tors. theta energy: -55.005
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -576.425633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.425633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.668194 (E_RNA)
where:
Base-Base interactions energy: -394.923
where: short stacking energy: -174.928
Base-Backbone interact. energy: -0.165
local terms energy: -191.454483
where:
bonds (distance) C4'-P energy: -35.638
bonds (distance) P-C4' energy: -39.705
flat angles C4'-P-C4' energy: -35.987
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -57.542
Dist. restrs. and SS energy: 6.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.875 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -570.999780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.999780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.532769 (E_RNA)
where:
Base-Base interactions energy: -389.003
where: short stacking energy: -181.196
Base-Backbone interact. energy: -0.001
local terms energy: -188.082833
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -33.992
flat angles C4'-P-C4' energy: -39.619
flat angles P-C4'-P energy: -29.408
tors. eta vs tors. theta energy: -56.615
Dist. restrs. and SS energy: 5.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -522.956350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.956350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.649412 (E_RNA)
where:
Base-Base interactions energy: -374.596
where: short stacking energy: -161.607
Base-Backbone interact. energy: -0.364
local terms energy: -153.689754
where:
bonds (distance) C4'-P energy: -31.483
bonds (distance) P-C4' energy: -32.438
flat angles C4'-P-C4' energy: -26.314
flat angles P-C4'-P energy: -13.042
tors. eta vs tors. theta energy: -50.414
Dist. restrs. and SS energy: 5.693 (S_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: 415
Temperature: 1.100000
Total energy: -477.176287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.176287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.833524 (E_RNA)
where:
Base-Base interactions energy: -330.558
where: short stacking energy: -144.879
Base-Backbone interact. energy: 0.479
local terms energy: -153.754921
where:
bonds (distance) C4'-P energy: -30.029
bonds (distance) P-C4' energy: -37.397
flat angles C4'-P-C4' energy: -26.810
flat angles P-C4'-P energy: -17.507
tors. eta vs tors. theta energy: -42.012
Dist. restrs. and SS energy: 6.657 (S_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: 415
Temperature: 1.150000
Total energy: -471.484288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.484288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.734564 (E_RNA)
where:
Base-Base interactions energy: -330.747
where: short stacking energy: -138.629
Base-Backbone interact. energy: -0.602
local terms energy: -145.385879
where:
bonds (distance) C4'-P energy: -29.685
bonds (distance) P-C4' energy: -30.887
flat angles C4'-P-C4' energy: -26.679
flat angles P-C4'-P energy: -17.396
tors. eta vs tors. theta energy: -40.738
Dist. restrs. and SS energy: 5.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -408.830137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.830137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.547099 (E_RNA)
where:
Base-Base interactions energy: -258.198
where: short stacking energy: -138.915
Base-Backbone interact. energy: 1.865
local terms energy: -157.213687
where:
bonds (distance) C4'-P energy: -35.589
bonds (distance) P-C4' energy: -35.335
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -33.194
Dist. restrs. and SS energy: 4.717 (S_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: 415
Temperature: 1.250000
Total energy: -359.846523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.846523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.727708 (E_RNA)
where:
Base-Base interactions energy: -223.166
where: short stacking energy: -104.087
Base-Backbone interact. energy: -0.747
local terms energy: -141.813984
where:
bonds (distance) C4'-P energy: -25.789
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -28.287
tors. eta vs tors. theta energy: -28.897
Dist. restrs. and SS energy: 5.881 (S_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: 415
Temperature: 1.300000
Total energy: -300.695373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.695373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.887824 (E_RNA)
where:
Base-Base interactions energy: -191.220
where: short stacking energy: -89.740
Base-Backbone interact. energy: -0.225
local terms energy: -116.442734
where:
bonds (distance) C4'-P energy: -27.885
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -29.575
flat angles P-C4'-P energy: -17.817
tors. eta vs tors. theta energy: -16.785
Dist. restrs. and SS energy: 7.192 (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: 5
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -237.467700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.467700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.764040 (E_RNA)
where:
Base-Base interactions energy: -140.247
where: short stacking energy: -63.072
Base-Backbone interact. energy: -0.051
local terms energy: -103.466469
where:
bonds (distance) C4'-P energy: -22.752
bonds (distance) P-C4' energy: -24.404
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -14.753
tors. eta vs tors. theta energy: -10.923
Dist. restrs. and SS energy: 6.296 (S_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: 416
Temperature: 0.900000
Total energy: -574.709888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.709888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.054919 (E_RNA)
where:
Base-Base interactions energy: -394.985
where: short stacking energy: -175.730
Base-Backbone interact. energy: -0.164
local terms energy: -184.905640
where:
bonds (distance) C4'-P energy: -36.789
bonds (distance) P-C4' energy: -31.262
flat angles C4'-P-C4' energy: -38.624
flat angles P-C4'-P energy: -26.427
tors. eta vs tors. theta energy: -51.803
Dist. restrs. and SS energy: 5.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -571.139380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.139380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.862590 (E_RNA)
where:
Base-Base interactions energy: -396.442
where: short stacking energy: -176.891
Base-Backbone interact. energy: 0.964
local terms energy: -181.478460
where:
bonds (distance) C4'-P energy: -31.480
bonds (distance) P-C4' energy: -36.400
flat angles C4'-P-C4' energy: -35.817
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -54.265
Dist. restrs. and SS energy: 5.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -564.875460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.875460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.889523 (E_RNA)
where:
Base-Base interactions energy: -392.479
where: short stacking energy: -183.983
Base-Backbone interact. energy: -0.008
local terms energy: -178.622232
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -33.667
flat angles P-C4'-P energy: -26.958
tors. eta vs tors. theta energy: -56.863
Dist. restrs. and SS energy: 6.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -509.907177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.907177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.404727 (E_RNA)
where:
Base-Base interactions energy: -360.186
where: short stacking energy: -145.959
Base-Backbone interact. energy: -0.707
local terms energy: -160.451128
where:
bonds (distance) C4'-P energy: -26.153
bonds (distance) P-C4' energy: -35.349
flat angles C4'-P-C4' energy: -39.020
flat angles P-C4'-P energy: -20.865
tors. eta vs tors. theta energy: -39.064
Dist. restrs. and SS energy: 10.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -487.196498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.196498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.549603 (E_RNA)
where:
Base-Base interactions energy: -335.872
where: short stacking energy: -137.292
Base-Backbone interact. energy: -0.585
local terms energy: -159.765305
where:
bonds (distance) C4'-P energy: -30.339
bonds (distance) P-C4' energy: -26.889
flat angles C4'-P-C4' energy: -32.497
flat angles P-C4'-P energy: -24.904
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 7.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -507.805307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.805307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.238647 (E_RNA)
where:
Base-Base interactions energy: -364.825
where: short stacking energy: -151.560
Base-Backbone interact. energy: -1.122
local terms energy: -149.670463
where:
bonds (distance) C4'-P energy: -23.926
bonds (distance) P-C4' energy: -17.778
flat angles C4'-P-C4' energy: -34.782
flat angles P-C4'-P energy: -17.355
tors. eta vs tors. theta energy: -55.829
Dist. restrs. and SS energy: 7.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -383.786931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.786931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.775195 (E_RNA)
where:
Base-Base interactions energy: -256.113
where: short stacking energy: -113.887
Base-Backbone interact. energy: -0.147
local terms energy: -132.515366
where:
bonds (distance) C4'-P energy: -28.393
bonds (distance) P-C4' energy: -25.872
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -14.892
tors. eta vs tors. theta energy: -32.940
Dist. restrs. and SS energy: 4.988 (S_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: 416
Temperature: 1.250000
Total energy: -388.723542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.723542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.189218 (E_RNA)
where:
Base-Base interactions energy: -252.996
where: short stacking energy: -111.569
Base-Backbone interact. energy: -0.266
local terms energy: -141.927286
where:
bonds (distance) C4'-P energy: -29.597
bonds (distance) P-C4' energy: -30.970
flat angles C4'-P-C4' energy: -32.689
flat angles P-C4'-P energy: -10.154
tors. eta vs tors. theta energy: -38.516
Dist. restrs. and SS energy: 6.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -289.068528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.068528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.873941 (E_RNA)
where:
Base-Base interactions energy: -176.471
where: short stacking energy: -91.710
Base-Backbone interact. energy: -0.239
local terms energy: -119.164170
where:
bonds (distance) C4'-P energy: -28.260
bonds (distance) P-C4' energy: -33.596
flat angles C4'-P-C4' energy: -20.296
flat angles P-C4'-P energy: -17.569
tors. eta vs tors. theta energy: -19.443
Dist. restrs. and SS energy: 6.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -247.009866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.009866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.092646 (E_RNA)
where:
Base-Base interactions energy: -155.202
where: short stacking energy: -76.849
Base-Backbone interact. energy: 1.295
local terms energy: -101.185772
where:
bonds (distance) C4'-P energy: -27.735
bonds (distance) P-C4' energy: -21.608
flat angles C4'-P-C4' energy: -25.925
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: -12.926
Dist. restrs. and SS energy: 8.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -565.568582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.568582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.573747 (E_RNA)
where:
Base-Base interactions energy: -390.479
where: short stacking energy: -163.661
Base-Backbone interact. energy: -0.367
local terms energy: -179.727390
where:
bonds (distance) C4'-P energy: -36.623
bonds (distance) P-C4' energy: -30.626
flat angles C4'-P-C4' energy: -32.835
flat angles P-C4'-P energy: -29.860
tors. eta vs tors. theta energy: -49.784
Dist. restrs. and SS energy: 5.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -575.819589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.819589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.099186 (E_RNA)
where:
Base-Base interactions energy: -402.626
where: short stacking energy: -179.140
Base-Backbone interact. energy: -0.025
local terms energy: -179.530912
where:
bonds (distance) C4'-P energy: -31.057
bonds (distance) P-C4' energy: -30.957
flat angles C4'-P-C4' energy: -35.954
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -56.238
Dist. restrs. and SS energy: 6.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -565.020334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.020334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.277890 (E_RNA)
where:
Base-Base interactions energy: -391.620
where: short stacking energy: -181.627
Base-Backbone interact. energy: -0.005
local terms energy: -178.652685
where:
bonds (distance) C4'-P energy: -33.941
bonds (distance) P-C4' energy: -32.604
flat angles C4'-P-C4' energy: -33.756
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -56.233
Dist. restrs. and SS energy: 5.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -547.770999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.770999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.363177 (E_RNA)
where:
Base-Base interactions energy: -378.102
where: short stacking energy: -157.410
Base-Backbone interact. energy: -0.003
local terms energy: -175.258850
where:
bonds (distance) C4'-P energy: -33.433
bonds (distance) P-C4' energy: -32.156
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -25.951
tors. eta vs tors. theta energy: -51.894
Dist. restrs. and SS energy: 5.592 (S_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: 417
Temperature: 1.100000
Total energy: -485.680510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.680510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.822886 (E_RNA)
where:
Base-Base interactions energy: -333.620
where: short stacking energy: -139.850
Base-Backbone interact. energy: -0.529
local terms energy: -157.945675
where:
bonds (distance) C4'-P energy: -30.878
bonds (distance) P-C4' energy: -31.141
flat angles C4'-P-C4' energy: -34.972
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -39.342
Dist. restrs. and SS energy: 6.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -479.394508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.394508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.498281 (E_RNA)
where:
Base-Base interactions energy: -325.591
where: short stacking energy: -144.069
Base-Backbone interact. energy: -0.432
local terms energy: -160.008000
where:
bonds (distance) C4'-P energy: -27.104
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -35.192
flat angles P-C4'-P energy: -23.727
tors. eta vs tors. theta energy: -47.378
Dist. restrs. and SS energy: 5.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -394.810364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.810364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.831337 (E_RNA)
where:
Base-Base interactions energy: -257.332
where: short stacking energy: -125.700
Base-Backbone interact. energy: -0.306
local terms energy: -145.193240
where:
bonds (distance) C4'-P energy: -33.172
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -31.266
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -35.817
Dist. restrs. and SS energy: 8.021 (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: 9
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -397.472121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.472121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.640371 (E_RNA)
where:
Base-Base interactions energy: -258.609
where: short stacking energy: -122.658
Base-Backbone interact. energy: -0.173
local terms energy: -144.858271
where:
bonds (distance) C4'-P energy: -23.477
bonds (distance) P-C4' energy: -30.998
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -25.370
tors. eta vs tors. theta energy: -37.311
Dist. restrs. and SS energy: 6.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -293.252585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.252585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.164807 (E_RNA)
where:
Base-Base interactions energy: -190.692
where: short stacking energy: -90.141
Base-Backbone interact. energy: 0.520
local terms energy: -108.992506
where:
bonds (distance) C4'-P energy: -23.231
bonds (distance) P-C4' energy: -17.760
flat angles C4'-P-C4' energy: -33.919
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -15.795
Dist. restrs. and SS energy: 5.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -263.931443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.931443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.003886 (E_RNA)
where:
Base-Base interactions energy: -145.590
where: short stacking energy: -64.660
Base-Backbone interact. energy: 0.637
local terms energy: -124.051579
where:
bonds (distance) C4'-P energy: -36.106
bonds (distance) P-C4' energy: -29.286
flat angles C4'-P-C4' energy: -26.701
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -10.183
Dist. restrs. and SS energy: 5.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -572.085142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.085142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.573332 (E_RNA)
where:
Base-Base interactions energy: -388.918
where: short stacking energy: -184.419
Base-Backbone interact. energy: -0.291
local terms energy: -188.364558
where:
bonds (distance) C4'-P energy: -36.991
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -40.347
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -57.537
Dist. restrs. and SS energy: 5.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -560.516208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.516208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.209187 (E_RNA)
where:
Base-Base interactions energy: -394.620
where: short stacking energy: -168.489
Base-Backbone interact. energy: -0.726
local terms energy: -169.863521
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -35.491
flat angles C4'-P-C4' energy: -36.472
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -49.974
Dist. restrs. and SS energy: 4.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -555.475231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.475231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.471927 (E_RNA)
where:
Base-Base interactions energy: -379.368
where: short stacking energy: -177.381
Base-Backbone interact. energy: -0.074
local terms energy: -182.029631
where:
bonds (distance) C4'-P energy: -27.314
bonds (distance) P-C4' energy: -32.709
flat angles C4'-P-C4' energy: -38.375
flat angles P-C4'-P energy: -26.001
tors. eta vs tors. theta energy: -57.631
Dist. restrs. and SS energy: 5.997 (S_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: 418
Temperature: 1.050000
Total energy: -547.456192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.456192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.309674 (E_RNA)
where:
Base-Base interactions energy: -375.561
where: short stacking energy: -168.153
Base-Backbone interact. energy: -0.665
local terms energy: -177.083383
where:
bonds (distance) C4'-P energy: -33.758
bonds (distance) P-C4' energy: -33.623
flat angles C4'-P-C4' energy: -38.791
flat angles P-C4'-P energy: -18.713
tors. eta vs tors. theta energy: -52.198
Dist. restrs. and SS energy: 5.853 (S_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: 418
Temperature: 1.100000
Total energy: -507.835621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.835621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.638596 (E_RNA)
where:
Base-Base interactions energy: -353.205
where: short stacking energy: -157.442
Base-Backbone interact. energy: -0.115
local terms energy: -161.397797
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -32.271
flat angles C4'-P-C4' energy: -35.131
flat angles P-C4'-P energy: -16.932
tors. eta vs tors. theta energy: -49.115
Dist. restrs. and SS energy: 5.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -471.190326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.190326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.058420 (E_RNA)
where:
Base-Base interactions energy: -331.170
where: short stacking energy: -145.042
Base-Backbone interact. energy: -0.370
local terms energy: -145.764755
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -21.008
flat angles C4'-P-C4' energy: -33.309
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -47.660
Dist. restrs. and SS energy: 5.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -403.418906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.418906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.693454 (E_RNA)
where:
Base-Base interactions energy: -265.586
where: short stacking energy: -124.718
Base-Backbone interact. energy: -0.054
local terms energy: -143.053488
where:
bonds (distance) C4'-P energy: -27.495
bonds (distance) P-C4' energy: -29.752
flat angles C4'-P-C4' energy: -28.785
flat angles P-C4'-P energy: -18.713
tors. eta vs tors. theta energy: -38.308
Dist. restrs. and SS energy: 5.275 (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: 1
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -373.777579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.777579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.777239 (E_RNA)
where:
Base-Base interactions energy: -244.446
where: short stacking energy: -109.083
Base-Backbone interact. energy: -0.445
local terms energy: -135.886182
where:
bonds (distance) C4'-P energy: -23.468
bonds (distance) P-C4' energy: -30.940
flat angles C4'-P-C4' energy: -35.745
flat angles P-C4'-P energy: -19.237
tors. eta vs tors. theta energy: -26.496
Dist. restrs. and SS energy: 7.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -300.749018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.749018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.065215 (E_RNA)
where:
Base-Base interactions energy: -185.568
where: short stacking energy: -89.668
Base-Backbone interact. energy: 0.625
local terms energy: -122.122670
where:
bonds (distance) C4'-P energy: -37.496
bonds (distance) P-C4' energy: -32.107
flat angles C4'-P-C4' energy: -22.522
flat angles P-C4'-P energy: -11.421
tors. eta vs tors. theta energy: -18.576
Dist. restrs. and SS energy: 6.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -293.186544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.186544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.200679 (E_RNA)
where:
Base-Base interactions energy: -187.401
where: short stacking energy: -88.649
Base-Backbone interact. energy: -0.170
local terms energy: -110.629204
where:
bonds (distance) C4'-P energy: -12.458
bonds (distance) P-C4' energy: -29.518
flat angles C4'-P-C4' energy: -27.281
flat angles P-C4'-P energy: -18.947
tors. eta vs tors. theta energy: -22.425
Dist. restrs. and SS energy: 5.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -583.115164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.115164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.498136 (E_RNA)
where:
Base-Base interactions energy: -398.638
where: short stacking energy: -182.862
Base-Backbone interact. energy: -0.401
local terms energy: -189.951585
where:
bonds (distance) C4'-P energy: -33.164
bonds (distance) P-C4' energy: -33.966
flat angles C4'-P-C4' energy: -39.994
flat angles P-C4'-P energy: -23.610
tors. eta vs tors. theta energy: -59.218
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -570.345292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.345292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.391445 (E_RNA)
where:
Base-Base interactions energy: -391.099
where: short stacking energy: -172.917
Base-Backbone interact. energy: -0.763
local terms energy: -185.165551
where:
bonds (distance) C4'-P energy: -33.691
bonds (distance) P-C4' energy: -37.109
flat angles C4'-P-C4' energy: -35.604
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -54.365
Dist. restrs. and SS energy: 6.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -541.562291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.562291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.826788 (E_RNA)
where:
Base-Base interactions energy: -359.969
where: short stacking energy: -158.090
Base-Backbone interact. energy: 1.101
local terms energy: -187.958961
where:
bonds (distance) C4'-P energy: -33.679
bonds (distance) P-C4' energy: -35.006
flat angles C4'-P-C4' energy: -35.175
flat angles P-C4'-P energy: -28.537
tors. eta vs tors. theta energy: -55.562
Dist. restrs. and SS energy: 5.264 (S_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: 419
Temperature: 1.050000
Total energy: -541.953434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.953434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.069210 (E_RNA)
where:
Base-Base interactions energy: -370.728
where: short stacking energy: -169.083
Base-Backbone interact. energy: -0.225
local terms energy: -176.116875
where:
bonds (distance) C4'-P energy: -37.590
bonds (distance) P-C4' energy: -35.624
flat angles C4'-P-C4' energy: -35.167
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -50.030
Dist. restrs. and SS energy: 5.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -505.877917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.877917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.631263 (E_RNA)
where:
Base-Base interactions energy: -340.606
where: short stacking energy: -147.392
Base-Backbone interact. energy: -0.348
local terms energy: -169.678002
where:
bonds (distance) C4'-P energy: -33.907
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -33.534
flat angles P-C4'-P energy: -25.955
tors. eta vs tors. theta energy: -44.404
Dist. restrs. and SS energy: 4.753 (S_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: 419
Temperature: 1.150000
Total energy: -470.420884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.420884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.706475 (E_RNA)
where:
Base-Base interactions energy: -312.082
where: short stacking energy: -132.887
Base-Backbone interact. energy: -0.235
local terms energy: -164.389190
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -38.566
flat angles C4'-P-C4' energy: -35.866
flat angles P-C4'-P energy: -20.666
tors. eta vs tors. theta energy: -43.429
Dist. restrs. and SS energy: 6.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -395.516330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.516330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.325672 (E_RNA)
where:
Base-Base interactions energy: -256.826
where: short stacking energy: -126.478
Base-Backbone interact. energy: 0.614
local terms energy: -145.113559
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -30.681
flat angles C4'-P-C4' energy: -29.542
flat angles P-C4'-P energy: -20.151
tors. eta vs tors. theta energy: -36.145
Dist. restrs. and SS energy: 5.809 (S_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: 419
Temperature: 1.250000
Total energy: -386.521298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.521298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.703894 (E_RNA)
where:
Base-Base interactions energy: -248.845
where: short stacking energy: -113.127
Base-Backbone interact. energy: -0.411
local terms energy: -143.446984
where:
bonds (distance) C4'-P energy: -25.830
bonds (distance) P-C4' energy: -31.035
flat angles C4'-P-C4' energy: -34.145
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -33.342
Dist. restrs. and SS energy: 6.183 (S_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: 419
Temperature: 1.300000
Total energy: -280.380112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.380112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.232311 (E_RNA)
where:
Base-Base interactions energy: -173.884
where: short stacking energy: -72.373
Base-Backbone interact. energy: 1.530
local terms energy: -113.877825
where:
bonds (distance) C4'-P energy: -32.895
bonds (distance) P-C4' energy: -29.176
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -9.402
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -267.226362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.226362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.877271 (E_RNA)
where:
Base-Base interactions energy: -141.868
where: short stacking energy: -64.368
Base-Backbone interact. energy: -0.705
local terms energy: -131.304628
where:
bonds (distance) C4'-P energy: -34.787
bonds (distance) P-C4' energy: -36.833
flat angles C4'-P-C4' energy: -20.549
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -17.551
Dist. restrs. and SS energy: 6.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -578.602117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.602117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.790546 (E_RNA)
where:
Base-Base interactions energy: -395.628
where: short stacking energy: -181.820
Base-Backbone interact. energy: -0.002
local terms energy: -188.803760
where:
bonds (distance) C4'-P energy: -30.165
bonds (distance) P-C4' energy: -33.225
flat angles C4'-P-C4' energy: -38.964
flat angles P-C4'-P energy: -30.325
tors. eta vs tors. theta energy: -56.126
Dist. restrs. and SS energy: 5.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -564.222660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.222660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.740686 (E_RNA)
where:
Base-Base interactions energy: -389.237
where: short stacking energy: -181.823
Base-Backbone interact. energy: 0.310
local terms energy: -181.132858
where:
bonds (distance) C4'-P energy: -30.279
bonds (distance) P-C4' energy: -29.616
flat angles C4'-P-C4' energy: -38.832
flat angles P-C4'-P energy: -27.404
tors. eta vs tors. theta energy: -55.001
Dist. restrs. and SS energy: 4.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -549.760832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.760832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.064671 (E_RNA)
where:
Base-Base interactions energy: -376.057
where: short stacking energy: -165.026
Base-Backbone interact. energy: -0.962
local terms energy: -178.045334
where:
bonds (distance) C4'-P energy: -30.758
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -37.684
flat angles P-C4'-P energy: -25.538
tors. eta vs tors. theta energy: -57.756
Dist. restrs. and SS energy: 5.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -533.197064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.197064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.550161 (E_RNA)
where:
Base-Base interactions energy: -375.102
where: short stacking energy: -152.935
Base-Backbone interact. energy: 1.011
local terms energy: -166.459633
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -31.384
flat angles C4'-P-C4' energy: -35.890
flat angles P-C4'-P energy: -24.575
tors. eta vs tors. theta energy: -48.500
Dist. restrs. and SS energy: 7.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -510.690308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.690308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.958370 (E_RNA)
where:
Base-Base interactions energy: -369.858
where: short stacking energy: -163.920
Base-Backbone interact. energy: -0.241
local terms energy: -145.859564
where:
bonds (distance) C4'-P energy: -19.135
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -36.157
flat angles P-C4'-P energy: -17.859
tors. eta vs tors. theta energy: -45.229
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -491.175042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.175042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.286807 (E_RNA)
where:
Base-Base interactions energy: -334.719
where: short stacking energy: -131.877
Base-Backbone interact. energy: 0.859
local terms energy: -164.563436
where:
bonds (distance) C4'-P energy: -26.626
bonds (distance) P-C4' energy: -35.573
flat angles C4'-P-C4' energy: -34.794
flat angles P-C4'-P energy: -25.814
tors. eta vs tors. theta energy: -41.756
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -401.197788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.197788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.028983 (E_RNA)
where:
Base-Base interactions energy: -286.905
where: short stacking energy: -116.214
Base-Backbone interact. energy: 0.161
local terms energy: -120.284914
where:
bonds (distance) C4'-P energy: -21.200
bonds (distance) P-C4' energy: -16.807
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -16.974
tors. eta vs tors. theta energy: -33.082
Dist. restrs. and SS energy: 5.831 (S_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: 420
Temperature: 1.250000
Total energy: -389.643212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.643212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.592916 (E_RNA)
where:
Base-Base interactions energy: -258.982
where: short stacking energy: -120.374
Base-Backbone interact. energy: -2.604
local terms energy: -135.005985
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -33.180
flat angles C4'-P-C4' energy: -21.146
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -32.071
Dist. restrs. and SS energy: 6.950 (S_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: 420
Temperature: 1.300000
Total energy: -296.206085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.206085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.072855 (E_RNA)
where:
Base-Base interactions energy: -178.886
where: short stacking energy: -87.156
Base-Backbone interact. energy: -0.491
local terms energy: -122.695380
where:
bonds (distance) C4'-P energy: -29.999
bonds (distance) P-C4' energy: -20.291
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -17.824
Dist. restrs. and SS energy: 5.867 (S_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: 420
Temperature: 1.350000
Total energy: -298.561800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.561800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.320758 (E_RNA)
where:
Base-Base interactions energy: -182.494
where: short stacking energy: -92.849
Base-Backbone interact. energy: -0.563
local terms energy: -122.263172
where:
bonds (distance) C4'-P energy: -20.542
bonds (distance) P-C4' energy: -28.474
flat angles C4'-P-C4' energy: -28.594
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -20.219
Dist. restrs. and SS energy: 6.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -575.875125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.875125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.382390 (E_RNA)
where:
Base-Base interactions energy: -400.861
where: short stacking energy: -170.363
Base-Backbone interact. energy: -0.264
local terms energy: -180.257102
where:
bonds (distance) C4'-P energy: -31.937
bonds (distance) P-C4' energy: -34.346
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -56.087
Dist. restrs. and SS energy: 5.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -571.632559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.632559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.531159 (E_RNA)
where:
Base-Base interactions energy: -382.186
where: short stacking energy: -175.470
Base-Backbone interact. energy: -0.515
local terms energy: -194.829623
where:
bonds (distance) C4'-P energy: -32.299
bonds (distance) P-C4' energy: -36.810
flat angles C4'-P-C4' energy: -40.888
flat angles P-C4'-P energy: -29.405
tors. eta vs tors. theta energy: -55.428
Dist. restrs. and SS energy: 5.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -545.612427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.612427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.398866 (E_RNA)
where:
Base-Base interactions energy: -375.154
where: short stacking energy: -169.662
Base-Backbone interact. energy: -0.155
local terms energy: -176.823033
where:
bonds (distance) C4'-P energy: -28.496
bonds (distance) P-C4' energy: -33.867
flat angles C4'-P-C4' energy: -39.883
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -52.215
Dist. restrs. and SS energy: 5.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -535.255223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.255223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.450570 (E_RNA)
where:
Base-Base interactions energy: -374.810
where: short stacking energy: -154.307
Base-Backbone interact. energy: -0.916
local terms energy: -165.724990
where:
bonds (distance) C4'-P energy: -31.715
bonds (distance) P-C4' energy: -20.167
flat angles C4'-P-C4' energy: -38.363
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -52.802
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -494.803255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.803255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.450861 (E_RNA)
where:
Base-Base interactions energy: -358.763
where: short stacking energy: -149.214
Base-Backbone interact. energy: -0.003
local terms energy: -141.685120
where:
bonds (distance) C4'-P energy: -18.560
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -31.834
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -45.568
Dist. restrs. and SS energy: 5.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -465.458527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.458527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.838754 (E_RNA)
where:
Base-Base interactions energy: -312.177
where: short stacking energy: -147.436
Base-Backbone interact. energy: 1.101
local terms energy: -159.762639
where:
bonds (distance) C4'-P energy: -31.005
bonds (distance) P-C4' energy: -29.836
flat angles C4'-P-C4' energy: -38.635
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -42.878
Dist. restrs. and SS energy: 5.380 (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: 1
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -387.189200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.189200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.939677 (E_RNA)
where:
Base-Base interactions energy: -263.069
where: short stacking energy: -119.663
Base-Backbone interact. energy: -0.698
local terms energy: -128.172551
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -23.968
flat angles C4'-P-C4' energy: -34.963
flat angles P-C4'-P energy: -15.227
tors. eta vs tors. theta energy: -27.817
Dist. restrs. and SS energy: 4.750 (S_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: 421
Temperature: 1.250000
Total energy: -371.757314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.757314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.120828 (E_RNA)
where:
Base-Base interactions energy: -250.519
where: short stacking energy: -116.594
Base-Backbone interact. energy: -0.343
local terms energy: -126.259211
where:
bonds (distance) C4'-P energy: -26.741
bonds (distance) P-C4' energy: -24.785
flat angles C4'-P-C4' energy: -27.938
flat angles P-C4'-P energy: -20.437
tors. eta vs tors. theta energy: -26.359
Dist. restrs. and SS energy: 5.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -282.309235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.309235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.390643 (E_RNA)
where:
Base-Base interactions energy: -176.972
where: short stacking energy: -84.885
Base-Backbone interact. energy: 3.161
local terms energy: -118.580366
where:
bonds (distance) C4'-P energy: -32.164
bonds (distance) P-C4' energy: -28.596
flat angles C4'-P-C4' energy: -19.041
flat angles P-C4'-P energy: -15.006
tors. eta vs tors. theta energy: -23.773
Dist. restrs. and SS energy: 10.081 (S_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: 421
Temperature: 1.350000
Total energy: -245.132931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.132931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.642726 (E_RNA)
where:
Base-Base interactions energy: -149.267
where: short stacking energy: -89.775
Base-Backbone interact. energy: -0.313
local terms energy: -103.062124
where:
bonds (distance) C4'-P energy: -26.181
bonds (distance) P-C4' energy: -21.654
flat angles C4'-P-C4' energy: -21.844
flat angles P-C4'-P energy: -16.553
tors. eta vs tors. theta energy: -16.830
Dist. restrs. and SS energy: 7.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -580.154163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.154163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.719067 (E_RNA)
where:
Base-Base interactions energy: -403.868
where: short stacking energy: -182.602
Base-Backbone interact. energy: 0.051
local terms energy: -181.901896
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -32.963
flat angles C4'-P-C4' energy: -36.401
flat angles P-C4'-P energy: -24.749
tors. eta vs tors. theta energy: -58.844
Dist. restrs. and SS energy: 5.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -565.014822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.014822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.424931 (E_RNA)
where:
Base-Base interactions energy: -390.268
where: short stacking energy: -171.338
Base-Backbone interact. energy: -0.074
local terms energy: -179.098402
where:
bonds (distance) C4'-P energy: -30.562
bonds (distance) P-C4' energy: -37.247
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -25.186
tors. eta vs tors. theta energy: -54.183
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -540.768347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.768347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.261448 (E_RNA)
where:
Base-Base interactions energy: -375.597
where: short stacking energy: -168.361
Base-Backbone interact. energy: -0.024
local terms energy: -170.639991
where:
bonds (distance) C4'-P energy: -34.419
bonds (distance) P-C4' energy: -31.663
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -51.511
Dist. restrs. and SS energy: 5.493 (S_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: 422
Temperature: 1.050000
Total energy: -540.554351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.554351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.169219 (E_RNA)
where:
Base-Base interactions energy: -362.043
where: short stacking energy: -161.812
Base-Backbone interact. energy: 0.122
local terms energy: -184.248681
where:
bonds (distance) C4'-P energy: -33.974
bonds (distance) P-C4' energy: -31.096
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -30.277
tors. eta vs tors. theta energy: -55.401
Dist. restrs. and SS energy: 5.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -479.770584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.770584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.851618 (E_RNA)
where:
Base-Base interactions energy: -345.065
where: short stacking energy: -132.154
Base-Backbone interact. energy: -0.138
local terms energy: -139.648792
where:
bonds (distance) C4'-P energy: -20.677
bonds (distance) P-C4' energy: -31.384
flat angles C4'-P-C4' energy: -33.642
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -39.411
Dist. restrs. and SS energy: 5.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -493.556091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.556091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.490938 (E_RNA)
where:
Base-Base interactions energy: -339.848
where: short stacking energy: -153.799
Base-Backbone interact. energy: -0.274
local terms energy: -158.368565
where:
bonds (distance) C4'-P energy: -35.382
bonds (distance) P-C4' energy: -24.365
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -17.833
tors. eta vs tors. theta energy: -48.144
Dist. restrs. and SS energy: 4.935 (S_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: 422
Temperature: 1.200000
Total energy: -415.743857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.743857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.086856 (E_RNA)
where:
Base-Base interactions energy: -273.460
where: short stacking energy: -108.673
Base-Backbone interact. energy: -0.423
local terms energy: -146.203943
where:
bonds (distance) C4'-P energy: -33.890
bonds (distance) P-C4' energy: -33.347
flat angles C4'-P-C4' energy: -27.267
flat angles P-C4'-P energy: -21.502
tors. eta vs tors. theta energy: -30.198
Dist. restrs. and SS energy: 4.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -407.646653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.646653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.739394 (E_RNA)
where:
Base-Base interactions energy: -278.542
where: short stacking energy: -124.087
Base-Backbone interact. energy: -1.582
local terms energy: -133.615199
where:
bonds (distance) C4'-P energy: -30.889
bonds (distance) P-C4' energy: -21.141
flat angles C4'-P-C4' energy: -32.972
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -27.549
Dist. restrs. and SS energy: 6.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -285.638590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.638590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.736186 (E_RNA)
where:
Base-Base interactions energy: -154.069
where: short stacking energy: -90.875
Base-Backbone interact. energy: -0.217
local terms energy: -136.450564
where:
bonds (distance) C4'-P energy: -22.004
bonds (distance) P-C4' energy: -36.366
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -27.570
Dist. restrs. and SS energy: 5.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -224.855639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.855639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.271742 (E_RNA)
where:
Base-Base interactions energy: -114.774
where: short stacking energy: -62.329
Base-Backbone interact. energy: 1.090
local terms energy: -117.135237
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -34.191
flat angles C4'-P-C4' energy: -35.578
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -6.277
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -578.652025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.652025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.278381 (E_RNA)
where:
Base-Base interactions energy: -405.812
where: short stacking energy: -176.116
Base-Backbone interact. energy: -0.804
local terms energy: -178.294102
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -29.193
flat angles C4'-P-C4' energy: -40.125
flat angles P-C4'-P energy: -25.955
tors. eta vs tors. theta energy: -55.631
Dist. restrs. and SS energy: 5.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -566.564230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.564230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.065758 (E_RNA)
where:
Base-Base interactions energy: -392.334
where: short stacking energy: -177.369
Base-Backbone interact. energy: -0.225
local terms energy: -180.606771
where:
bonds (distance) C4'-P energy: -32.262
bonds (distance) P-C4' energy: -40.674
flat angles C4'-P-C4' energy: -33.278
flat angles P-C4'-P energy: -17.491
tors. eta vs tors. theta energy: -56.902
Dist. restrs. and SS energy: 6.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -557.084979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.084979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.034986 (E_RNA)
where:
Base-Base interactions energy: -388.577
where: short stacking energy: -158.767
Base-Backbone interact. energy: -0.452
local terms energy: -175.006017
where:
bonds (distance) C4'-P energy: -32.698
bonds (distance) P-C4' energy: -30.635
flat angles C4'-P-C4' energy: -34.447
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -51.447
Dist. restrs. and SS energy: 6.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -548.481091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.481091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.998738 (E_RNA)
where:
Base-Base interactions energy: -371.738
where: short stacking energy: -160.233
Base-Backbone interact. energy: -0.325
local terms energy: -181.935449
where:
bonds (distance) C4'-P energy: -35.648
bonds (distance) P-C4' energy: -31.064
flat angles C4'-P-C4' energy: -35.973
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -54.512
Dist. restrs. and SS energy: 5.518 (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: 8
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -480.207293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.207293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.965889 (E_RNA)
where:
Base-Base interactions energy: -331.165
where: short stacking energy: -148.289
Base-Backbone interact. energy: 0.073
local terms energy: -154.874556
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -25.033
flat angles C4'-P-C4' energy: -33.059
flat angles P-C4'-P energy: -23.138
tors. eta vs tors. theta energy: -43.996
Dist. restrs. and SS energy: 5.759 (S_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: 423
Temperature: 1.150000
Total energy: -503.824756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.824756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.069100 (E_RNA)
where:
Base-Base interactions energy: -347.997
where: short stacking energy: -155.464
Base-Backbone interact. energy: -0.234
local terms energy: -160.837692
where:
bonds (distance) C4'-P energy: -36.289
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -45.248
Dist. restrs. and SS energy: 5.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -411.406932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.406932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.901182 (E_RNA)
where:
Base-Base interactions energy: -276.890
where: short stacking energy: -131.349
Base-Backbone interact. energy: -0.031
local terms energy: -139.980660
where:
bonds (distance) C4'-P energy: -24.029
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -17.096
tors. eta vs tors. theta energy: -31.919
Dist. restrs. and SS energy: 5.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -392.546029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.546029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.400936 (E_RNA)
where:
Base-Base interactions energy: -265.596
where: short stacking energy: -118.836
Base-Backbone interact. energy: -0.816
local terms energy: -130.989064
where:
bonds (distance) C4'-P energy: -22.749
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -19.412
tors. eta vs tors. theta energy: -28.291
Dist. restrs. and SS energy: 4.855 (S_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: 423
Temperature: 1.300000
Total energy: -274.547233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.547233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.673788 (E_RNA)
where:
Base-Base interactions energy: -162.184
where: short stacking energy: -86.986
Base-Backbone interact. energy: 0.209
local terms energy: -117.698680
where:
bonds (distance) C4'-P energy: -23.077
bonds (distance) P-C4' energy: -29.808
flat angles C4'-P-C4' energy: -28.907
flat angles P-C4'-P energy: -17.056
tors. eta vs tors. theta energy: -18.850
Dist. restrs. and SS energy: 5.127 (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: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -238.387151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.387151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.544202 (E_RNA)
where:
Base-Base interactions energy: -137.734
where: short stacking energy: -65.523
Base-Backbone interact. energy: -0.816
local terms energy: -106.993432
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -18.675
flat angles P-C4'-P energy: -16.917
tors. eta vs tors. theta energy: -12.090
Dist. restrs. and SS energy: 7.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -590.052288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.052288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.371795 (E_RNA)
where:
Base-Base interactions energy: -399.331
where: short stacking energy: -175.182
Base-Backbone interact. energy: -0.103
local terms energy: -198.670950
where:
bonds (distance) C4'-P energy: -35.892
bonds (distance) P-C4' energy: -38.747
flat angles C4'-P-C4' energy: -37.039
flat angles P-C4'-P energy: -29.914
tors. eta vs tors. theta energy: -57.079
Dist. restrs. and SS energy: 6.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -562.718417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.718417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.857701 (E_RNA)
where:
Base-Base interactions energy: -391.724
where: short stacking energy: -166.752
Base-Backbone interact. energy: -0.514
local terms energy: -176.754279
where:
bonds (distance) C4'-P energy: -28.915
bonds (distance) P-C4' energy: -35.289
flat angles C4'-P-C4' energy: -35.115
flat angles P-C4'-P energy: -26.555
tors. eta vs tors. theta energy: -50.880
Dist. restrs. and SS energy: 6.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -560.801158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.801158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.691493 (E_RNA)
where:
Base-Base interactions energy: -394.748
where: short stacking energy: -163.418
Base-Backbone interact. energy: -0.036
local terms energy: -172.172588
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -32.520
flat angles C4'-P-C4' energy: -36.308
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -56.788
Dist. restrs. and SS energy: 5.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -537.555368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.555368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.341090 (E_RNA)
where:
Base-Base interactions energy: -375.923
where: short stacking energy: -162.230
Base-Backbone interact. energy: -0.404
local terms energy: -167.013963
where:
bonds (distance) C4'-P energy: -32.017
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -30.096
flat angles P-C4'-P energy: -25.587
tors. eta vs tors. theta energy: -51.399
Dist. restrs. and SS energy: 5.786 (S_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: 424
Temperature: 1.100000
Total energy: -521.650580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.650580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.669124 (E_RNA)
where:
Base-Base interactions energy: -365.629
where: short stacking energy: -157.710
Base-Backbone interact. energy: -0.683
local terms energy: -161.356636
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -30.894
flat angles C4'-P-C4' energy: -31.481
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -44.228
Dist. restrs. and SS energy: 6.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -471.771224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.771224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.111493 (E_RNA)
where:
Base-Base interactions energy: -318.406
where: short stacking energy: -136.106
Base-Backbone interact. energy: 0.323
local terms energy: -161.343189
where:
bonds (distance) C4'-P energy: -29.093
bonds (distance) P-C4' energy: -36.321
flat angles C4'-P-C4' energy: -29.837
flat angles P-C4'-P energy: -22.901
tors. eta vs tors. theta energy: -43.191
Dist. restrs. and SS energy: 6.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -397.438564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.438564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.854414 (E_RNA)
where:
Base-Base interactions energy: -261.140
where: short stacking energy: -113.558
Base-Backbone interact. energy: -0.775
local terms energy: -141.086751
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -29.401
flat angles P-C4'-P energy: -22.970
tors. eta vs tors. theta energy: -33.551
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -373.927917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.927917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.520089 (E_RNA)
where:
Base-Base interactions energy: -249.747
where: short stacking energy: -104.297
Base-Backbone interact. energy: -0.716
local terms energy: -129.057095
where:
bonds (distance) C4'-P energy: -35.285
bonds (distance) P-C4' energy: -22.757
flat angles C4'-P-C4' energy: -25.645
flat angles P-C4'-P energy: -15.681
tors. eta vs tors. theta energy: -29.689
Dist. restrs. and SS energy: 5.592 (S_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: 424
Temperature: 1.300000
Total energy: -271.566990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.566990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.946818 (E_RNA)
where:
Base-Base interactions energy: -162.011
where: short stacking energy: -79.901
Base-Backbone interact. energy: 0.188
local terms energy: -114.123913
where:
bonds (distance) C4'-P energy: -30.265
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -24.874
flat angles P-C4'-P energy: -16.429
tors. eta vs tors. theta energy: -14.956
Dist. restrs. and SS energy: 4.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -247.813195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.813195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.235418 (E_RNA)
where:
Base-Base interactions energy: -132.493
where: short stacking energy: -64.642
Base-Backbone interact. energy: -0.342
local terms energy: -120.401169
where:
bonds (distance) C4'-P energy: -19.633
bonds (distance) P-C4' energy: -29.455
flat angles C4'-P-C4' energy: -31.553
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -17.757
Dist. restrs. and SS energy: 5.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -576.751831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.751831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.916877 (E_RNA)
where:
Base-Base interactions energy: -401.254
where: short stacking energy: -172.356
Base-Backbone interact. energy: -0.055
local terms energy: -181.866923
where:
bonds (distance) C4'-P energy: -30.853
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -33.479
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -60.321
Dist. restrs. and SS energy: 6.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -576.229958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.229958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.821409 (E_RNA)
where:
Base-Base interactions energy: -383.181
where: short stacking energy: -172.449
Base-Backbone interact. energy: -0.407
local terms energy: -198.233844
where:
bonds (distance) C4'-P energy: -31.237
bonds (distance) P-C4' energy: -38.051
flat angles C4'-P-C4' energy: -42.588
flat angles P-C4'-P energy: -32.471
tors. eta vs tors. theta energy: -53.887
Dist. restrs. and SS energy: 5.591 (S_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: 425
Temperature: 1.000000
Total energy: -549.614081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.614081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.883445 (E_RNA)
where:
Base-Base interactions energy: -393.428
where: short stacking energy: -156.554
Base-Backbone interact. energy: -0.348
local terms energy: -162.107206
where:
bonds (distance) C4'-P energy: -30.405
bonds (distance) P-C4' energy: -32.383
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -20.193
tors. eta vs tors. theta energy: -48.167
Dist. restrs. and SS energy: 6.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -528.401061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.401061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.262753 (E_RNA)
where:
Base-Base interactions energy: -366.421
where: short stacking energy: -169.494
Base-Backbone interact. energy: -0.629
local terms energy: -166.212736
where:
bonds (distance) C4'-P energy: -30.856
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -33.844
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -51.206
Dist. restrs. and SS energy: 4.862 (S_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: 425
Temperature: 1.100000
Total energy: -511.198476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.198476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.290464 (E_RNA)
where:
Base-Base interactions energy: -347.944
where: short stacking energy: -152.884
Base-Backbone interact. energy: -0.110
local terms energy: -169.236332
where:
bonds (distance) C4'-P energy: -25.627
bonds (distance) P-C4' energy: -33.169
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -27.730
tors. eta vs tors. theta energy: -50.165
Dist. restrs. and SS energy: 6.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -473.069608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.069608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.973912 (E_RNA)
where:
Base-Base interactions energy: -332.146
where: short stacking energy: -140.497
Base-Backbone interact. energy: -0.186
local terms energy: -147.871215
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -29.138
flat angles C4'-P-C4' energy: -22.413
flat angles P-C4'-P energy: -20.398
tors. eta vs tors. theta energy: -48.191
Dist. restrs. and SS energy: 5.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -417.249865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.249865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.239100 (E_RNA)
where:
Base-Base interactions energy: -274.179
where: short stacking energy: -117.788
Base-Backbone interact. energy: -0.217
local terms energy: -148.843796
where:
bonds (distance) C4'-P energy: -27.648
bonds (distance) P-C4' energy: -35.402
flat angles C4'-P-C4' energy: -26.924
flat angles P-C4'-P energy: -25.508
tors. eta vs tors. theta energy: -33.361
Dist. restrs. and SS energy: 5.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -398.659704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.659704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.789127 (E_RNA)
where:
Base-Base interactions energy: -263.948
where: short stacking energy: -112.826
Base-Backbone interact. energy: -2.186
local terms energy: -140.655532
where:
bonds (distance) C4'-P energy: -34.002
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -25.430
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -32.663
Dist. restrs. and SS energy: 8.129 (S_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: 425
Temperature: 1.300000
Total energy: -272.006393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.006393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.306909 (E_RNA)
where:
Base-Base interactions energy: -165.724
where: short stacking energy: -80.600
Base-Backbone interact. energy: -0.655
local terms energy: -111.927571
where:
bonds (distance) C4'-P energy: -28.043
bonds (distance) P-C4' energy: -33.110
flat angles C4'-P-C4' energy: -23.964
flat angles P-C4'-P energy: -12.539
tors. eta vs tors. theta energy: -14.273
Dist. restrs. and SS energy: 6.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -232.883678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.883678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.567380 (E_RNA)
where:
Base-Base interactions energy: -123.527
where: short stacking energy: -67.460
Base-Backbone interact. energy: -0.243
local terms energy: -113.798116
where:
bonds (distance) C4'-P energy: -32.508
bonds (distance) P-C4' energy: -30.677
flat angles C4'-P-C4' energy: -24.092
flat angles P-C4'-P energy: -16.004
tors. eta vs tors. theta energy: -10.517
Dist. restrs. and SS energy: 4.684 (S_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: 426
Temperature: 0.900000
Total energy: -563.499064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.499064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.267267 (E_RNA)
where:
Base-Base interactions energy: -394.391
where: short stacking energy: -179.838
Base-Backbone interact. energy: 0.572
local terms energy: -175.790511
where:
bonds (distance) C4'-P energy: -25.569
bonds (distance) P-C4' energy: -32.405
flat angles C4'-P-C4' energy: -35.870
flat angles P-C4'-P energy: -26.159
tors. eta vs tors. theta energy: -55.789
Dist. restrs. and SS energy: 5.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -571.036304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.036304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.487345 (E_RNA)
where:
Base-Base interactions energy: -385.616
where: short stacking energy: -170.502
Base-Backbone interact. energy: -0.432
local terms energy: -190.438904
where:
bonds (distance) C4'-P energy: -29.885
bonds (distance) P-C4' energy: -34.304
flat angles C4'-P-C4' energy: -40.460
flat angles P-C4'-P energy: -27.982
tors. eta vs tors. theta energy: -57.808
Dist. restrs. and SS energy: 5.451 (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: 10
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -538.821617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.821617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.316631 (E_RNA)
where:
Base-Base interactions energy: -377.359
where: short stacking energy: -181.391
Base-Backbone interact. energy: -0.007
local terms energy: -166.950261
where:
bonds (distance) C4'-P energy: -18.874
bonds (distance) P-C4' energy: -29.469
flat angles C4'-P-C4' energy: -38.016
flat angles P-C4'-P energy: -22.763
tors. eta vs tors. theta energy: -57.830
Dist. restrs. and SS energy: 5.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -544.679104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.679104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.943496 (E_RNA)
where:
Base-Base interactions energy: -385.121
where: short stacking energy: -159.369
Base-Backbone interact. energy: -0.634
local terms energy: -165.188385
where:
bonds (distance) C4'-P energy: -32.486
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -20.561
tors. eta vs tors. theta energy: -51.321
Dist. restrs. and SS energy: 6.264 (S_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: 426
Temperature: 1.100000
Total energy: -492.028723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.028723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.316872 (E_RNA)
where:
Base-Base interactions energy: -345.100
where: short stacking energy: -151.662
Base-Backbone interact. energy: -0.483
local terms energy: -152.752449
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -29.234
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -41.497
Dist. restrs. and SS energy: 5.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -482.354750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.354750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.825456 (E_RNA)
where:
Base-Base interactions energy: -332.775
where: short stacking energy: -143.236
Base-Backbone interact. energy: -1.661
local terms energy: -154.388663
where:
bonds (distance) C4'-P energy: -28.152
bonds (distance) P-C4' energy: -31.479
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -18.871
tors. eta vs tors. theta energy: -44.071
Dist. restrs. and SS energy: 6.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -435.154262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.154262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.984201 (E_RNA)
where:
Base-Base interactions energy: -292.749
where: short stacking energy: -127.017
Base-Backbone interact. energy: 1.030
local terms energy: -150.265357
where:
bonds (distance) C4'-P energy: -25.267
bonds (distance) P-C4' energy: -35.035
flat angles C4'-P-C4' energy: -35.953
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -31.936
Dist. restrs. and SS energy: 6.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -426.140476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.140476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.555988 (E_RNA)
where:
Base-Base interactions energy: -284.316
where: short stacking energy: -123.577
Base-Backbone interact. energy: -0.596
local terms energy: -146.643430
where:
bonds (distance) C4'-P energy: -32.345
bonds (distance) P-C4' energy: -27.113
flat angles C4'-P-C4' energy: -29.327
flat angles P-C4'-P energy: -19.825
tors. eta vs tors. theta energy: -38.033
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -284.438852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.438852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.666225 (E_RNA)
where:
Base-Base interactions energy: -161.437
where: short stacking energy: -77.412
Base-Backbone interact. energy: 0.656
local terms energy: -128.885142
where:
bonds (distance) C4'-P energy: -32.256
bonds (distance) P-C4' energy: -35.564
flat angles C4'-P-C4' energy: -31.860
flat angles P-C4'-P energy: -16.996
tors. eta vs tors. theta energy: -12.210
Dist. restrs. and SS energy: 5.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -218.042810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.042810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.347598 (E_RNA)
where:
Base-Base interactions energy: -116.735
where: short stacking energy: -54.257
Base-Backbone interact. energy: -0.924
local terms energy: -108.688782
where:
bonds (distance) C4'-P energy: -31.524
bonds (distance) P-C4' energy: -25.449
flat angles C4'-P-C4' energy: -24.217
flat angles P-C4'-P energy: -19.234
tors. eta vs tors. theta energy: -8.264
Dist. restrs. and SS energy: 8.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -580.714113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.714113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.905253 (E_RNA)
where:
Base-Base interactions energy: -392.327
where: short stacking energy: -167.888
Base-Backbone interact. energy: -0.262
local terms energy: -194.557906
where:
bonds (distance) C4'-P energy: -37.093
bonds (distance) P-C4' energy: -33.309
flat angles C4'-P-C4' energy: -39.127
flat angles P-C4'-P energy: -31.115
tors. eta vs tors. theta energy: -53.913
Dist. restrs. and SS energy: 6.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -554.235997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.235997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.509866 (E_RNA)
where:
Base-Base interactions energy: -373.300
where: short stacking energy: -172.179
Base-Backbone interact. energy: 0.532
local terms energy: -186.741042
where:
bonds (distance) C4'-P energy: -30.587
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -40.657
flat angles P-C4'-P energy: -25.601
tors. eta vs tors. theta energy: -58.112
Dist. restrs. and SS energy: 5.274 (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: 4
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -556.785400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.785400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.580800 (E_RNA)
where:
Base-Base interactions energy: -398.423
where: short stacking energy: -164.729
Base-Backbone interact. energy: -0.216
local terms energy: -163.942295
where:
bonds (distance) C4'-P energy: -32.511
bonds (distance) P-C4' energy: -30.551
flat angles C4'-P-C4' energy: -27.342
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -52.286
Dist. restrs. and SS energy: 5.795 (S_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: 427
Temperature: 1.050000
Total energy: -533.869615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.869615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.947922 (E_RNA)
where:
Base-Base interactions energy: -371.487
where: short stacking energy: -152.528
Base-Backbone interact. energy: -0.735
local terms energy: -167.726038
where:
bonds (distance) C4'-P energy: -35.730
bonds (distance) P-C4' energy: -33.118
flat angles C4'-P-C4' energy: -32.564
flat angles P-C4'-P energy: -20.096
tors. eta vs tors. theta energy: -46.218
Dist. restrs. and SS energy: 6.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -479.632605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.632605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.630601 (E_RNA)
where:
Base-Base interactions energy: -325.316
where: short stacking energy: -145.213
Base-Backbone interact. energy: -0.445
local terms energy: -158.869641
where:
bonds (distance) C4'-P energy: -26.017
bonds (distance) P-C4' energy: -34.364
flat angles C4'-P-C4' energy: -31.531
flat angles P-C4'-P energy: -25.680
tors. eta vs tors. theta energy: -41.278
Dist. restrs. and SS energy: 4.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -479.737397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.737397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.021392 (E_RNA)
where:
Base-Base interactions energy: -336.695
where: short stacking energy: -152.204
Base-Backbone interact. energy: 0.154
local terms energy: -150.480581
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -14.076
tors. eta vs tors. theta energy: -47.416
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -426.576012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.576012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.490283 (E_RNA)
where:
Base-Base interactions energy: -294.192
where: short stacking energy: -117.801
Base-Backbone interact. energy: -0.371
local terms energy: -138.927475
where:
bonds (distance) C4'-P energy: -22.745
bonds (distance) P-C4' energy: -29.691
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -24.442
tors. eta vs tors. theta energy: -31.763
Dist. restrs. and SS energy: 6.914 (S_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: 427
Temperature: 1.250000
Total energy: -296.682266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.682266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.541445 (E_RNA)
where:
Base-Base interactions energy: -172.414
where: short stacking energy: -91.196
Base-Backbone interact. energy: -0.190
local terms energy: -128.937589
where:
bonds (distance) C4'-P energy: -24.065
bonds (distance) P-C4' energy: -39.501
flat angles C4'-P-C4' energy: -24.912
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -19.659
Dist. restrs. and SS energy: 4.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -379.595481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.595481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.622832 (E_RNA)
where:
Base-Base interactions energy: -253.728
where: short stacking energy: -108.281
Base-Backbone interact. energy: -0.112
local terms energy: -131.782388
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -34.024
flat angles C4'-P-C4' energy: -25.462
flat angles P-C4'-P energy: -15.147
tors. eta vs tors. theta energy: -30.265
Dist. restrs. and SS energy: 6.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -197.336527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.336527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.042296 (E_RNA)
where:
Base-Base interactions energy: -108.267
where: short stacking energy: -60.281
Base-Backbone interact. energy: -0.313
local terms energy: -104.045956
where:
bonds (distance) C4'-P energy: -32.774
bonds (distance) P-C4' energy: -31.646
flat angles C4'-P-C4' energy: -23.689
flat angles P-C4'-P energy: -12.057
tors. eta vs tors. theta energy: -3.880
Dist. restrs. and SS energy: 13.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -578.249572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.249572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.583223 (E_RNA)
where:
Base-Base interactions energy: -397.421
where: short stacking energy: -169.460
Base-Backbone interact. energy: 0.782
local terms energy: -190.423562
where:
bonds (distance) C4'-P energy: -34.294
bonds (distance) P-C4' energy: -34.606
flat angles C4'-P-C4' energy: -37.301
flat angles P-C4'-P energy: -27.435
tors. eta vs tors. theta energy: -56.788
Dist. restrs. and SS energy: 5.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.480 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -557.630271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.630271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.648544 (E_RNA)
where:
Base-Base interactions energy: -384.275
where: short stacking energy: -171.793
Base-Backbone interact. energy: -0.681
local terms energy: -178.693263
where:
bonds (distance) C4'-P energy: -30.322
bonds (distance) P-C4' energy: -38.093
flat angles C4'-P-C4' energy: -35.406
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -51.563
Dist. restrs. and SS energy: 6.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -557.761819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.761819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.524215 (E_RNA)
where:
Base-Base interactions energy: -380.251
where: short stacking energy: -170.744
Base-Backbone interact. energy: 1.803
local terms energy: -185.075877
where:
bonds (distance) C4'-P energy: -33.456
bonds (distance) P-C4' energy: -31.591
flat angles C4'-P-C4' energy: -34.743
flat angles P-C4'-P energy: -25.834
tors. eta vs tors. theta energy: -59.453
Dist. restrs. and SS energy: 5.762 (S_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: 428
Temperature: 1.050000
Total energy: -553.090789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.090789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.479366 (E_RNA)
where:
Base-Base interactions energy: -387.596
where: short stacking energy: -170.391
Base-Backbone interact. energy: -0.722
local terms energy: -170.301151
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -33.381
flat angles C4'-P-C4' energy: -36.175
flat angles P-C4'-P energy: -20.086
tors. eta vs tors. theta energy: -54.189
Dist. restrs. and SS energy: 5.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -511.440471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.440471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.411531 (E_RNA)
where:
Base-Base interactions energy: -343.371
where: short stacking energy: -148.930
Base-Backbone interact. energy: -0.517
local terms energy: -173.523707
where:
bonds (distance) C4'-P energy: -27.453
bonds (distance) P-C4' energy: -35.847
flat angles C4'-P-C4' energy: -39.216
flat angles P-C4'-P energy: -25.830
tors. eta vs tors. theta energy: -45.177
Dist. restrs. and SS energy: 5.971 (S_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: 428
Temperature: 1.150000
Total energy: -482.303864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.303864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.457374 (E_RNA)
where:
Base-Base interactions energy: -327.262
where: short stacking energy: -155.317
Base-Backbone interact. energy: -0.231
local terms energy: -160.964296
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -30.245
flat angles C4'-P-C4' energy: -30.575
flat angles P-C4'-P energy: -24.760
tors. eta vs tors. theta energy: -48.185
Dist. restrs. and SS energy: 6.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -406.752152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.752152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.064320 (E_RNA)
where:
Base-Base interactions energy: -284.169
where: short stacking energy: -133.151
Base-Backbone interact. energy: 5.200
local terms energy: -133.095023
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -23.623
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: -35.448
Dist. restrs. and SS energy: 5.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -336.342153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.342153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.203250 (E_RNA)
where:
Base-Base interactions energy: -204.897
where: short stacking energy: -87.481
Base-Backbone interact. energy: 1.777
local terms energy: -139.083762
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -24.583
tors. eta vs tors. theta energy: -21.192
Dist. restrs. and SS energy: 5.861 (S_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: 428
Temperature: 1.300000
Total energy: -350.051298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.051298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.321705 (E_RNA)
where:
Base-Base interactions energy: -219.196
where: short stacking energy: -105.214
Base-Backbone interact. energy: -1.144
local terms energy: -135.982006
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -36.941
flat angles P-C4'-P energy: -21.953
tors. eta vs tors. theta energy: -22.278
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -174.718356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.718356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.908723 (E_RNA)
where:
Base-Base interactions energy: -77.969
where: short stacking energy: -53.544
Base-Backbone interact. energy: -1.282
local terms energy: -102.657311
where:
bonds (distance) C4'-P energy: -23.357
bonds (distance) P-C4' energy: -31.309
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -7.304
Dist. restrs. and SS energy: 7.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -573.292517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.292517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.395234 (E_RNA)
where:
Base-Base interactions energy: -393.244
where: short stacking energy: -162.614
Base-Backbone interact. energy: 0.788
local terms energy: -186.224764
where:
bonds (distance) C4'-P energy: -31.143
bonds (distance) P-C4' energy: -34.572
flat angles C4'-P-C4' energy: -40.178
flat angles P-C4'-P energy: -25.511
tors. eta vs tors. theta energy: -54.820
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -552.267523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.259219 (E_RNA)
where:
Base-Base interactions energy: -383.520
where: short stacking energy: -171.343
Base-Backbone interact. energy: 0.340
local terms energy: -175.078962
where:
bonds (distance) C4'-P energy: -35.339
bonds (distance) P-C4' energy: -32.632
flat angles C4'-P-C4' energy: -34.134
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -51.896
Dist. restrs. and SS energy: 5.992 (S_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: 429
Temperature: 1.000000
Total energy: -557.893752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.893752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.775502 (E_RNA)
where:
Base-Base interactions energy: -393.053
where: short stacking energy: -168.965
Base-Backbone interact. energy: -0.247
local terms energy: -171.474982
where:
bonds (distance) C4'-P energy: -26.406
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -39.791
flat angles P-C4'-P energy: -26.330
tors. eta vs tors. theta energy: -49.730
Dist. restrs. and SS energy: 6.882 (S_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: 429
Temperature: 1.050000
Total energy: -527.627169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.627169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.194611 (E_RNA)
where:
Base-Base interactions energy: -361.760
where: short stacking energy: -156.252
Base-Backbone interact. energy: -0.134
local terms energy: -171.299961
where:
bonds (distance) C4'-P energy: -34.457
bonds (distance) P-C4' energy: -33.175
flat angles C4'-P-C4' energy: -31.623
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -48.599
Dist. restrs. and SS energy: 5.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -506.973782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.973782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.035436 (E_RNA)
where:
Base-Base interactions energy: -348.705
where: short stacking energy: -149.912
Base-Backbone interact. energy: -0.244
local terms energy: -164.085757
where:
bonds (distance) C4'-P energy: -29.464
bonds (distance) P-C4' energy: -30.038
flat angles C4'-P-C4' energy: -37.226
flat angles P-C4'-P energy: -20.516
tors. eta vs tors. theta energy: -46.842
Dist. restrs. and SS energy: 6.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -450.265115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.265115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.491215 (E_RNA)
where:
Base-Base interactions energy: -297.699
where: short stacking energy: -139.015
Base-Backbone interact. energy: -0.500
local terms energy: -158.292089
where:
bonds (distance) C4'-P energy: -31.147
bonds (distance) P-C4' energy: -22.223
flat angles C4'-P-C4' energy: -36.286
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -45.127
Dist. restrs. and SS energy: 6.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -487.327518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.327518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.585964 (E_RNA)
where:
Base-Base interactions energy: -332.412
where: short stacking energy: -145.703
Base-Backbone interact. energy: -0.708
local terms energy: -159.465979
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -31.588
flat angles C4'-P-C4' energy: -32.424
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -42.972
Dist. restrs. and SS energy: 5.258 (S_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: 429
Temperature: 1.250000
Total energy: -376.338728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.338728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.830397 (E_RNA)
where:
Base-Base interactions energy: -241.121
where: short stacking energy: -107.896
Base-Backbone interact. energy: -0.297
local terms energy: -140.412449
where:
bonds (distance) C4'-P energy: -27.060
bonds (distance) P-C4' energy: -35.424
flat angles C4'-P-C4' energy: -36.367
flat angles P-C4'-P energy: -7.402
tors. eta vs tors. theta energy: -34.159
Dist. restrs. and SS energy: 5.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -294.886482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.886482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.207433 (E_RNA)
where:
Base-Base interactions energy: -171.738
where: short stacking energy: -93.161
Base-Backbone interact. energy: -0.912
local terms energy: -127.557576
where:
bonds (distance) C4'-P energy: -28.212
bonds (distance) P-C4' energy: -33.173
flat angles C4'-P-C4' energy: -32.834
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -15.274
Dist. restrs. and SS energy: 5.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -198.896189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.896189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.201691 (E_RNA)
where:
Base-Base interactions energy: -104.272
where: short stacking energy: -54.912
Base-Backbone interact. energy: -1.126
local terms energy: -102.084557
where:
bonds (distance) C4'-P energy: -31.307
bonds (distance) P-C4' energy: -29.823
flat angles C4'-P-C4' energy: -18.363
flat angles P-C4'-P energy: -15.173
tors. eta vs tors. theta energy: -7.418
Dist. restrs. and SS energy: 8.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -567.873619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.873619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.974206 (E_RNA)
where:
Base-Base interactions energy: -394.108
where: short stacking energy: -177.595
Base-Backbone interact. energy: 0.604
local terms energy: -180.382349
where:
bonds (distance) C4'-P energy: -29.303
bonds (distance) P-C4' energy: -34.528
flat angles C4'-P-C4' energy: -38.577
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -54.173
Dist. restrs. and SS energy: 5.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -552.084545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.084545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.357340 (E_RNA)
where:
Base-Base interactions energy: -376.716
where: short stacking energy: -166.584
Base-Backbone interact. energy: -1.003
local terms energy: -180.638533
where:
bonds (distance) C4'-P energy: -32.636
bonds (distance) P-C4' energy: -31.828
flat angles C4'-P-C4' energy: -36.372
flat angles P-C4'-P energy: -24.112
tors. eta vs tors. theta energy: -55.690
Dist. restrs. and SS energy: 6.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -545.789916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.789916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.005793 (E_RNA)
where:
Base-Base interactions energy: -379.419
where: short stacking energy: -174.816
Base-Backbone interact. energy: -0.007
local terms energy: -172.579776
where:
bonds (distance) C4'-P energy: -25.068
bonds (distance) P-C4' energy: -30.133
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -26.939
tors. eta vs tors. theta energy: -57.079
Dist. restrs. and SS energy: 6.216 (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: 4
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -533.046262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.046262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.256279 (E_RNA)
where:
Base-Base interactions energy: -369.681
where: short stacking energy: -153.160
Base-Backbone interact. energy: -0.416
local terms energy: -169.159022
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -35.991
flat angles C4'-P-C4' energy: -36.221
flat angles P-C4'-P energy: -26.774
tors. eta vs tors. theta energy: -43.700
Dist. restrs. and SS energy: 6.210 (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: 1
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -469.731643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.731643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.581008 (E_RNA)
where:
Base-Base interactions energy: -319.419
where: short stacking energy: -139.614
Base-Backbone interact. energy: -0.734
local terms energy: -154.428234
where:
bonds (distance) C4'-P energy: -29.743
bonds (distance) P-C4' energy: -31.448
flat angles C4'-P-C4' energy: -35.150
flat angles P-C4'-P energy: -15.309
tors. eta vs tors. theta energy: -42.779
Dist. restrs. and SS energy: 4.849 (S_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: 430
Temperature: 1.150000
Total energy: -477.495738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.495738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.473984 (E_RNA)
where:
Base-Base interactions energy: -334.581
where: short stacking energy: -146.605
Base-Backbone interact. energy: -0.126
local terms energy: -149.766643
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -34.195
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -20.807
tors. eta vs tors. theta energy: -43.502
Dist. restrs. and SS energy: 6.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -480.093970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.093970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.139502 (E_RNA)
where:
Base-Base interactions energy: -338.391
where: short stacking energy: -141.057
Base-Backbone interact. energy: -0.605
local terms energy: -147.143500
where:
bonds (distance) C4'-P energy: -21.937
bonds (distance) P-C4' energy: -26.464
flat angles C4'-P-C4' energy: -36.121
flat angles P-C4'-P energy: -15.066
tors. eta vs tors. theta energy: -47.555
Dist. restrs. and SS energy: 6.046 (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: 430
Temperature: 1.250000
Total energy: -361.394956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.394956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.807403 (E_RNA)
where:
Base-Base interactions energy: -231.726
where: short stacking energy: -115.883
Base-Backbone interact. energy: -0.340
local terms energy: -136.741519
where:
bonds (distance) C4'-P energy: -27.636
bonds (distance) P-C4' energy: -30.619
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -27.772
Dist. restrs. and SS energy: 7.412 (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: 5
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -290.173354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.173354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.151311 (E_RNA)
where:
Base-Base interactions energy: -163.153
where: short stacking energy: -83.378
Base-Backbone interact. energy: -0.190
local terms energy: -131.808142
where:
bonds (distance) C4'-P energy: -20.739
bonds (distance) P-C4' energy: -37.923
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -18.693
tors. eta vs tors. theta energy: -21.277
Dist. restrs. and SS energy: 4.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -218.393333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.393333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.559268 (E_RNA)
where:
Base-Base interactions energy: -112.242
where: short stacking energy: -61.360
Base-Backbone interact. energy: -1.325
local terms energy: -113.764081
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -32.699
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -15.962
tors. eta vs tors. theta energy: -10.406
Dist. restrs. and SS energy: 8.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -574.761626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.761626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.599294 (E_RNA)
where:
Base-Base interactions energy: -392.501
where: short stacking energy: -174.380
Base-Backbone interact. energy: -0.118
local terms energy: -189.622484
where:
bonds (distance) C4'-P energy: -37.102
bonds (distance) P-C4' energy: -39.114
flat angles C4'-P-C4' energy: -30.005
flat angles P-C4'-P energy: -25.139
tors. eta vs tors. theta energy: -58.263
Dist. restrs. and SS energy: 5.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -556.249119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.249119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.577981 (E_RNA)
where:
Base-Base interactions energy: -387.045
where: short stacking energy: -171.535
Base-Backbone interact. energy: -0.149
local terms energy: -175.383109
where:
bonds (distance) C4'-P energy: -33.427
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -35.890
flat angles P-C4'-P energy: -22.349
tors. eta vs tors. theta energy: -54.563
Dist. restrs. and SS energy: 6.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -547.345305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.345305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.928725 (E_RNA)
where:
Base-Base interactions energy: -384.021
where: short stacking energy: -173.387
Base-Backbone interact. energy: -0.338
local terms energy: -168.569309
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -33.561
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -26.042
tors. eta vs tors. theta energy: -51.441
Dist. restrs. and SS energy: 5.583 (S_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: 431
Temperature: 1.050000
Total energy: -510.197558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.197558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.092380 (E_RNA)
where:
Base-Base interactions energy: -357.455
where: short stacking energy: -148.487
Base-Backbone interact. energy: 1.112
local terms energy: -159.749263
where:
bonds (distance) C4'-P energy: -27.225
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -36.933
flat angles P-C4'-P energy: -24.760
tors. eta vs tors. theta energy: -41.430
Dist. restrs. and SS energy: 5.895 (S_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: 431
Temperature: 1.100000
Total energy: -486.527191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.527191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.011930 (E_RNA)
where:
Base-Base interactions energy: -324.459
where: short stacking energy: -139.744
Base-Backbone interact. energy: -0.296
local terms energy: -167.256830
where:
bonds (distance) C4'-P energy: -30.581
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -37.041
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -47.149
Dist. restrs. and SS energy: 5.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -490.796188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.796188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.934231 (E_RNA)
where:
Base-Base interactions energy: -332.018
where: short stacking energy: -147.308
Base-Backbone interact. energy: -0.172
local terms energy: -164.744666
where:
bonds (distance) C4'-P energy: -25.094
bonds (distance) P-C4' energy: -33.270
flat angles C4'-P-C4' energy: -35.501
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -48.195
Dist. restrs. and SS energy: 6.138 (S_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: 431
Temperature: 1.200000
Total energy: -452.919328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.919328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.639625 (E_RNA)
where:
Base-Base interactions energy: -311.369
where: short stacking energy: -139.289
Base-Backbone interact. energy: -0.947
local terms energy: -146.323656
where:
bonds (distance) C4'-P energy: -23.717
bonds (distance) P-C4' energy: -27.173
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -42.261
Dist. restrs. and SS energy: 5.720 (S_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: 431
Temperature: 1.250000
Total energy: -352.822083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.822083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.128454 (E_RNA)
where:
Base-Base interactions energy: -220.786
where: short stacking energy: -103.678
Base-Backbone interact. energy: -0.143
local terms energy: -137.199649
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -33.853
flat angles P-C4'-P energy: -13.001
tors. eta vs tors. theta energy: -31.525
Dist. restrs. and SS energy: 5.306 (S_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: 431
Temperature: 1.300000
Total energy: -283.597969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.597969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.365945 (E_RNA)
where:
Base-Base interactions energy: -169.952
where: short stacking energy: -74.057
Base-Backbone interact. energy: 0.459
local terms energy: -119.873134
where:
bonds (distance) C4'-P energy: -30.890
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -24.171
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -11.947
Dist. restrs. and SS energy: 5.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -223.897502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.897502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.965545 (E_RNA)
where:
Base-Base interactions energy: -134.681
where: short stacking energy: -78.406
Base-Backbone interact. energy: -1.054
local terms energy: -97.275475
where:
bonds (distance) C4'-P energy: -23.466
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -15.881
flat angles P-C4'-P energy: -19.141
tors. eta vs tors. theta energy: -11.141
Dist. restrs. and SS energy: 9.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -577.083302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.083302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.390505 (E_RNA)
where:
Base-Base interactions energy: -388.970
where: short stacking energy: -178.831
Base-Backbone interact. energy: -0.015
local terms energy: -193.426995
where:
bonds (distance) C4'-P energy: -39.397
bonds (distance) P-C4' energy: -37.402
flat angles C4'-P-C4' energy: -39.305
flat angles P-C4'-P energy: -21.692
tors. eta vs tors. theta energy: -55.631
Dist. restrs. and SS energy: 5.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -570.827529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.827529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.666383 (E_RNA)
where:
Base-Base interactions energy: -398.664
where: short stacking energy: -178.192
Base-Backbone interact. energy: -0.219
local terms energy: -177.782951
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -33.560
flat angles C4'-P-C4' energy: -33.719
flat angles P-C4'-P energy: -25.024
tors. eta vs tors. theta energy: -57.784
Dist. restrs. and SS energy: 5.839 (S_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: 432
Temperature: 1.000000
Total energy: -540.801417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.801417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.387725 (E_RNA)
where:
Base-Base interactions energy: -360.295
where: short stacking energy: -155.677
Base-Backbone interact. energy: -0.982
local terms energy: -186.816753
where:
bonds (distance) C4'-P energy: -32.585
bonds (distance) P-C4' energy: -38.490
flat angles C4'-P-C4' energy: -35.802
flat angles P-C4'-P energy: -26.681
tors. eta vs tors. theta energy: -53.258
Dist. restrs. and SS energy: 6.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -529.031235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.031235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.802923 (E_RNA)
where:
Base-Base interactions energy: -360.975
where: short stacking energy: -163.320
Base-Backbone interact. energy: -0.015
local terms energy: -175.358575
where:
bonds (distance) C4'-P energy: -35.199
bonds (distance) P-C4' energy: -29.621
flat angles C4'-P-C4' energy: -35.109
flat angles P-C4'-P energy: -22.578
tors. eta vs tors. theta energy: -52.851
Dist. restrs. and SS energy: 5.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -485.880847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.880847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.274276 (E_RNA)
where:
Base-Base interactions energy: -333.902
where: short stacking energy: -150.431
Base-Backbone interact. energy: -0.328
local terms energy: -156.044268
where:
bonds (distance) C4'-P energy: -32.718
bonds (distance) P-C4' energy: -36.905
flat angles C4'-P-C4' energy: -26.902
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -38.915
Dist. restrs. and SS energy: 4.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -492.434409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.434409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.855413 (E_RNA)
where:
Base-Base interactions energy: -341.191
where: short stacking energy: -148.277
Base-Backbone interact. energy: -0.499
local terms energy: -156.165067
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -30.389
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -48.654
Dist. restrs. and SS energy: 5.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -457.793440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.793440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.324014 (E_RNA)
where:
Base-Base interactions energy: -306.038
where: short stacking energy: -141.441
Base-Backbone interact. energy: -0.874
local terms energy: -157.412086
where:
bonds (distance) C4'-P energy: -28.286
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -33.633
flat angles P-C4'-P energy: -29.671
tors. eta vs tors. theta energy: -39.706
Dist. restrs. and SS energy: 6.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -399.885552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.885552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.615902 (E_RNA)
where:
Base-Base interactions energy: -276.772
where: short stacking energy: -120.377
Base-Backbone interact. energy: 0.054
local terms energy: -128.897941
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -30.648
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -30.214
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -290.023703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.023703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.308829 (E_RNA)
where:
Base-Base interactions energy: -165.735
where: short stacking energy: -80.934
Base-Backbone interact. energy: -1.345
local terms energy: -128.228445
where:
bonds (distance) C4'-P energy: -30.573
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -17.880
Dist. restrs. and SS energy: 5.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -207.933462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.933462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.964523 (E_RNA)
where:
Base-Base interactions energy: -118.000
where: short stacking energy: -75.516
Base-Backbone interact. energy: -0.631
local terms energy: -99.094631
where:
bonds (distance) C4'-P energy: -20.041
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -3.972
tors. eta vs tors. theta energy: -15.524
Dist. restrs. and SS energy: 9.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -581.648332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.648332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.478435 (E_RNA)
where:
Base-Base interactions energy: -404.542
where: short stacking energy: -179.406
Base-Backbone interact. energy: -0.585
local terms energy: -184.506131
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -38.142
flat angles C4'-P-C4' energy: -38.529
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -57.226
Dist. restrs. and SS energy: 5.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -574.941783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.941783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.811581 (E_RNA)
where:
Base-Base interactions energy: -401.431
where: short stacking energy: -177.708
Base-Backbone interact. energy: -0.019
local terms energy: -179.361127
where:
bonds (distance) C4'-P energy: -31.273
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -35.023
flat angles P-C4'-P energy: -28.316
tors. eta vs tors. theta energy: -57.603
Dist. restrs. and SS energy: 5.870 (S_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: 433
Temperature: 1.000000
Total energy: -533.606674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.606674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.775538 (E_RNA)
where:
Base-Base interactions energy: -361.586
where: short stacking energy: -167.010
Base-Backbone interact. energy: -0.986
local terms energy: -176.203055
where:
bonds (distance) C4'-P energy: -36.694
bonds (distance) P-C4' energy: -30.065
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -54.783
Dist. restrs. and SS energy: 5.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -525.459022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.459022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.006917 (E_RNA)
where:
Base-Base interactions energy: -369.255
where: short stacking energy: -160.819
Base-Backbone interact. energy: -0.502
local terms energy: -161.250082
where:
bonds (distance) C4'-P energy: -24.828
bonds (distance) P-C4' energy: -32.760
flat angles C4'-P-C4' energy: -34.239
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -47.967
Dist. restrs. and SS energy: 5.548 (S_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: 433
Temperature: 1.100000
Total energy: -473.356376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.356376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.467989 (E_RNA)
where:
Base-Base interactions energy: -329.682
where: short stacking energy: -138.449
Base-Backbone interact. energy: -0.429
local terms energy: -149.356937
where:
bonds (distance) C4'-P energy: -24.820
bonds (distance) P-C4' energy: -30.203
flat angles C4'-P-C4' energy: -23.597
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -48.039
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -474.371157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.371157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.605575 (E_RNA)
where:
Base-Base interactions energy: -327.501
where: short stacking energy: -141.670
Base-Backbone interact. energy: -0.812
local terms energy: -154.292633
where:
bonds (distance) C4'-P energy: -30.789
bonds (distance) P-C4' energy: -26.766
flat angles C4'-P-C4' energy: -30.983
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -43.422
Dist. restrs. and SS energy: 8.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -475.848161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.848161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.803398 (E_RNA)
where:
Base-Base interactions energy: -330.840
where: short stacking energy: -132.509
Base-Backbone interact. energy: -0.633
local terms energy: -151.330191
where:
bonds (distance) C4'-P energy: -32.966
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -14.774
tors. eta vs tors. theta energy: -47.050
Dist. restrs. and SS energy: 6.955 (S_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: 433
Temperature: 1.250000
Total energy: -374.263109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.263109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.814381 (E_RNA)
where:
Base-Base interactions energy: -242.484
where: short stacking energy: -99.305
Base-Backbone interact. energy: -0.625
local terms energy: -136.705246
where:
bonds (distance) C4'-P energy: -25.159
bonds (distance) P-C4' energy: -30.497
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -22.197
tors. eta vs tors. theta energy: -26.578
Dist. restrs. and SS energy: 5.551 (S_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: 433
Temperature: 1.300000
Total energy: -313.846829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.846829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.375423 (E_RNA)
where:
Base-Base interactions energy: -198.037
where: short stacking energy: -90.424
Base-Backbone interact. energy: 0.601
local terms energy: -120.939774
where:
bonds (distance) C4'-P energy: -33.149
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -27.729
flat angles P-C4'-P energy: -13.916
tors. eta vs tors. theta energy: -18.251
Dist. restrs. and SS energy: 4.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -205.613159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.613159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.576352 (E_RNA)
where:
Base-Base interactions energy: -118.904
where: short stacking energy: -85.588
Base-Backbone interact. energy: 4.427
local terms energy: -101.100262
where:
bonds (distance) C4'-P energy: -18.560
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -25.561
flat angles P-C4'-P energy: -16.110
tors. eta vs tors. theta energy: -11.267
Dist. restrs. and SS energy: 9.963 (S_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: 434
Temperature: 0.900000
Total energy: -574.787976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.787976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.622879 (E_RNA)
where:
Base-Base interactions energy: -398.564
where: short stacking energy: -169.005
Base-Backbone interact. energy: -0.002
local terms energy: -182.056114
where:
bonds (distance) C4'-P energy: -30.450
bonds (distance) P-C4' energy: -33.029
flat angles C4'-P-C4' energy: -38.447
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -55.398
Dist. restrs. and SS energy: 5.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -572.177224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.177224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.184165 (E_RNA)
where:
Base-Base interactions energy: -389.776
where: short stacking energy: -169.438
Base-Backbone interact. energy: -0.005
local terms energy: -187.403183
where:
bonds (distance) C4'-P energy: -34.723
bonds (distance) P-C4' energy: -29.293
flat angles C4'-P-C4' energy: -41.671
flat angles P-C4'-P energy: -25.617
tors. eta vs tors. theta energy: -56.099
Dist. restrs. and SS energy: 5.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -544.027708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.027708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.383070 (E_RNA)
where:
Base-Base interactions energy: -369.732
where: short stacking energy: -161.619
Base-Backbone interact. energy: -0.177
local terms energy: -181.786233
where:
bonds (distance) C4'-P energy: -34.614
bonds (distance) P-C4' energy: -37.024
flat angles C4'-P-C4' energy: -29.206
flat angles P-C4'-P energy: -28.441
tors. eta vs tors. theta energy: -52.501
Dist. restrs. and SS energy: 6.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -544.339342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.339342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.854196 (E_RNA)
where:
Base-Base interactions energy: -387.589
where: short stacking energy: -164.236
Base-Backbone interact. energy: -0.292
local terms energy: -161.972481
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -25.366
flat angles C4'-P-C4' energy: -36.639
flat angles P-C4'-P energy: -28.547
tors. eta vs tors. theta energy: -44.122
Dist. restrs. and SS energy: 5.515 (S_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: 434
Temperature: 1.100000
Total energy: -494.998136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.998136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.206957 (E_RNA)
where:
Base-Base interactions energy: -337.586
where: short stacking energy: -144.194
Base-Backbone interact. energy: -0.102
local terms energy: -164.573640
where:
bonds (distance) C4'-P energy: -28.462
bonds (distance) P-C4' energy: -36.778
flat angles C4'-P-C4' energy: -29.402
flat angles P-C4'-P energy: -25.864
tors. eta vs tors. theta energy: -44.068
Dist. restrs. and SS energy: 7.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -461.721686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.721686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.998204 (E_RNA)
where:
Base-Base interactions energy: -326.707
where: short stacking energy: -148.639
Base-Backbone interact. energy: -0.195
local terms energy: -143.096440
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -27.402
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -18.937
tors. eta vs tors. theta energy: -34.988
Dist. restrs. and SS energy: 8.277 (S_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: 434
Temperature: 1.200000
Total energy: -471.217101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.217101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.042594 (E_RNA)
where:
Base-Base interactions energy: -325.220
where: short stacking energy: -128.640
Base-Backbone interact. energy: -0.116
local terms energy: -152.705857
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -27.225
flat angles C4'-P-C4' energy: -36.821
flat angles P-C4'-P energy: -22.249
tors. eta vs tors. theta energy: -45.189
Dist. restrs. and SS energy: 6.825 (S_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: 434
Temperature: 1.250000
Total energy: -373.580114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.580114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.816495 (E_RNA)
where:
Base-Base interactions energy: -225.507
where: short stacking energy: -104.139
Base-Backbone interact. energy: -0.666
local terms energy: -154.642775
where:
bonds (distance) C4'-P energy: -36.529
bonds (distance) P-C4' energy: -33.515
flat angles C4'-P-C4' energy: -27.566
flat angles P-C4'-P energy: -27.027
tors. eta vs tors. theta energy: -30.006
Dist. restrs. and SS energy: 7.236 (S_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: 434
Temperature: 1.300000
Total energy: -283.464995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.464995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.639361 (E_RNA)
where:
Base-Base interactions energy: -180.447
where: short stacking energy: -86.261
Base-Backbone interact. energy: -1.425
local terms energy: -107.768033
where:
bonds (distance) C4'-P energy: -26.948
bonds (distance) P-C4' energy: -21.203
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -14.634
tors. eta vs tors. theta energy: -13.544
Dist. restrs. and SS energy: 6.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -229.949841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.949841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.223402 (E_RNA)
where:
Base-Base interactions energy: -133.368
where: short stacking energy: -77.904
Base-Backbone interact. energy: -0.597
local terms energy: -103.258642
where:
bonds (distance) C4'-P energy: -28.912
bonds (distance) P-C4' energy: -21.988
flat angles C4'-P-C4' energy: -25.158
flat angles P-C4'-P energy: -14.984
tors. eta vs tors. theta energy: -12.217
Dist. restrs. and SS energy: 7.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -593.939361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.939361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.174581 (E_RNA)
where:
Base-Base interactions energy: -399.080
where: short stacking energy: -185.126
Base-Backbone interact. energy: -0.003
local terms energy: -201.091882
where:
bonds (distance) C4'-P energy: -34.053
bonds (distance) P-C4' energy: -34.839
flat angles C4'-P-C4' energy: -39.498
flat angles P-C4'-P energy: -29.482
tors. eta vs tors. theta energy: -63.220
Dist. restrs. and SS energy: 6.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -574.433017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.433017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.969908 (E_RNA)
where:
Base-Base interactions energy: -404.443
where: short stacking energy: -178.472
Base-Backbone interact. energy: -0.008
local terms energy: -175.769331
where:
bonds (distance) C4'-P energy: -23.503
bonds (distance) P-C4' energy: -33.498
flat angles C4'-P-C4' energy: -33.816
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -61.267
Dist. restrs. and SS energy: 5.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -553.651745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.651745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.653468 (E_RNA)
where:
Base-Base interactions energy: -370.124
where: short stacking energy: -162.349
Base-Backbone interact. energy: -0.005
local terms energy: -189.955360
where:
bonds (distance) C4'-P energy: -32.507
bonds (distance) P-C4' energy: -36.548
flat angles C4'-P-C4' energy: -39.773
flat angles P-C4'-P energy: -24.811
tors. eta vs tors. theta energy: -56.315
Dist. restrs. and SS energy: 5.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -535.664114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.664114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.376427 (E_RNA)
where:
Base-Base interactions energy: -362.444
where: short stacking energy: -156.694
Base-Backbone interact. energy: 1.361
local terms energy: -181.293769
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -36.244
flat angles C4'-P-C4' energy: -36.122
flat angles P-C4'-P energy: -22.507
tors. eta vs tors. theta energy: -56.820
Dist. restrs. and SS energy: 6.712 (S_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: 435
Temperature: 1.100000
Total energy: -498.625380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.625380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.257605 (E_RNA)
where:
Base-Base interactions energy: -339.776
where: short stacking energy: -144.091
Base-Backbone interact. energy: -0.890
local terms energy: -164.591126
where:
bonds (distance) C4'-P energy: -30.468
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -34.985
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -46.187
Dist. restrs. and SS energy: 6.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -482.218607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.218607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.185767 (E_RNA)
where:
Base-Base interactions energy: -335.446
where: short stacking energy: -144.897
Base-Backbone interact. energy: -0.048
local terms energy: -152.691480
where:
bonds (distance) C4'-P energy: -25.445
bonds (distance) P-C4' energy: -27.630
flat angles C4'-P-C4' energy: -40.752
flat angles P-C4'-P energy: -12.113
tors. eta vs tors. theta energy: -46.750
Dist. restrs. and SS energy: 5.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -447.210958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.210958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.599056 (E_RNA)
where:
Base-Base interactions energy: -299.336
where: short stacking energy: -137.212
Base-Backbone interact. energy: -0.300
local terms energy: -152.962557
where:
bonds (distance) C4'-P energy: -40.009
bonds (distance) P-C4' energy: -24.798
flat angles C4'-P-C4' energy: -32.966
flat angles P-C4'-P energy: -17.402
tors. eta vs tors. theta energy: -37.789
Dist. restrs. and SS energy: 5.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -370.617836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.617836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.267522 (E_RNA)
where:
Base-Base interactions energy: -243.635
where: short stacking energy: -114.802
Base-Backbone interact. energy: -0.073
local terms energy: -133.559543
where:
bonds (distance) C4'-P energy: -31.686
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -23.172
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -32.154
Dist. restrs. and SS energy: 6.650 (S_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: 435
Temperature: 1.300000
Total energy: -313.944250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.944250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.675524 (E_RNA)
where:
Base-Base interactions energy: -204.819
where: short stacking energy: -87.885
Base-Backbone interact. energy: 0.711
local terms energy: -120.568013
where:
bonds (distance) C4'-P energy: -31.774
bonds (distance) P-C4' energy: -35.782
flat angles C4'-P-C4' energy: -18.287
flat angles P-C4'-P energy: -19.559
tors. eta vs tors. theta energy: -15.165
Dist. restrs. and SS energy: 10.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -227.819219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.819219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.487089 (E_RNA)
where:
Base-Base interactions energy: -126.248
where: short stacking energy: -60.328
Base-Backbone interact. energy: -0.111
local terms energy: -108.128027
where:
bonds (distance) C4'-P energy: -26.476
bonds (distance) P-C4' energy: -36.498
flat angles C4'-P-C4' energy: -18.043
flat angles P-C4'-P energy: -14.975
tors. eta vs tors. theta energy: -12.136
Dist. restrs. and SS energy: 6.668 (S_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: 436
Temperature: 0.900000
Total energy: -578.743595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.743595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.302988 (E_RNA)
where:
Base-Base interactions energy: -395.803
where: short stacking energy: -169.876
Base-Backbone interact. energy: -0.169
local terms energy: -189.196242
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -36.110
flat angles C4'-P-C4' energy: -36.868
flat angles P-C4'-P energy: -30.044
tors. eta vs tors. theta energy: -57.961
Dist. restrs. and SS energy: 5.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -580.880639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.880639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.339985 (E_RNA)
where:
Base-Base interactions energy: -396.582
where: short stacking energy: -181.147
Base-Backbone interact. energy: 1.055
local terms energy: -191.812529
where:
bonds (distance) C4'-P energy: -35.091
bonds (distance) P-C4' energy: -32.717
flat angles C4'-P-C4' energy: -35.806
flat angles P-C4'-P energy: -29.778
tors. eta vs tors. theta energy: -58.420
Dist. restrs. and SS energy: 6.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -552.718983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.718983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.373638 (E_RNA)
where:
Base-Base interactions energy: -378.362
where: short stacking energy: -166.261
Base-Backbone interact. energy: -0.147
local terms energy: -179.863790
where:
bonds (distance) C4'-P energy: -33.708
bonds (distance) P-C4' energy: -35.247
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -26.880
tors. eta vs tors. theta energy: -50.840
Dist. restrs. and SS energy: 5.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -551.526020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.526020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.102307 (E_RNA)
where:
Base-Base interactions energy: -373.525
where: short stacking energy: -171.260
Base-Backbone interact. energy: -1.064
local terms energy: -186.699372
where:
bonds (distance) C4'-P energy: -30.375
bonds (distance) P-C4' energy: -36.108
flat angles C4'-P-C4' energy: -39.298
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -57.416
Dist. restrs. and SS energy: 5.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.185 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -511.442197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.442197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.928535 (E_RNA)
where:
Base-Base interactions energy: -360.190
where: short stacking energy: -157.368
Base-Backbone interact. energy: -0.512
local terms energy: -157.335886
where:
bonds (distance) C4'-P energy: -28.373
bonds (distance) P-C4' energy: -28.783
flat angles C4'-P-C4' energy: -24.378
flat angles P-C4'-P energy: -31.449
tors. eta vs tors. theta energy: -44.352
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -486.669252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.669252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.708926 (E_RNA)
where:
Base-Base interactions energy: -329.246
where: short stacking energy: -134.993
Base-Backbone interact. energy: -0.557
local terms energy: -162.906708
where:
bonds (distance) C4'-P energy: -31.423
bonds (distance) P-C4' energy: -30.214
flat angles C4'-P-C4' energy: -34.096
flat angles P-C4'-P energy: -23.621
tors. eta vs tors. theta energy: -43.553
Dist. restrs. and SS energy: 6.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -409.155285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.155285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.131868 (E_RNA)
where:
Base-Base interactions energy: -262.737
where: short stacking energy: -121.472
Base-Backbone interact. energy: -0.171
local terms energy: -152.224239
where:
bonds (distance) C4'-P energy: -34.546
bonds (distance) P-C4' energy: -29.229
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -33.544
Dist. restrs. and SS energy: 5.977 (S_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: 436
Temperature: 1.250000
Total energy: -349.120280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.120280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.323706 (E_RNA)
where:
Base-Base interactions energy: -208.171
where: short stacking energy: -94.766
Base-Backbone interact. energy: -0.502
local terms energy: -146.651658
where:
bonds (distance) C4'-P energy: -35.477
bonds (distance) P-C4' energy: -33.776
flat angles C4'-P-C4' energy: -35.132
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -22.955
Dist. restrs. and SS energy: 6.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -249.991317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.991317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.008147 (E_RNA)
where:
Base-Base interactions energy: -153.681
where: short stacking energy: -67.065
Base-Backbone interact. energy: 0.070
local terms energy: -105.397066
where:
bonds (distance) C4'-P energy: -16.066
bonds (distance) P-C4' energy: -33.684
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -12.889
tors. eta vs tors. theta energy: -8.891
Dist. restrs. and SS energy: 9.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -204.546693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.546693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.704764 (E_RNA)
where:
Base-Base interactions energy: -123.397
where: short stacking energy: -69.420
Base-Backbone interact. energy: -1.642
local terms energy: -89.666068
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -20.086
flat angles C4'-P-C4' energy: -23.375
flat angles P-C4'-P energy: -15.669
tors. eta vs tors. theta energy: -5.501
Dist. restrs. and SS energy: 10.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -577.726074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.726074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.015748 (E_RNA)
where:
Base-Base interactions energy: -402.839
where: short stacking energy: -178.184
Base-Backbone interact. energy: -0.048
local terms energy: -180.128541
where:
bonds (distance) C4'-P energy: -32.632
bonds (distance) P-C4' energy: -34.742
flat angles C4'-P-C4' energy: -37.870
flat angles P-C4'-P energy: -13.663
tors. eta vs tors. theta energy: -61.221
Dist. restrs. and SS energy: 5.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -551.552534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.552534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.756594 (E_RNA)
where:
Base-Base interactions energy: -373.104
where: short stacking energy: -169.594
Base-Backbone interact. energy: -0.980
local terms energy: -182.672486
where:
bonds (distance) C4'-P energy: -33.877
bonds (distance) P-C4' energy: -30.561
flat angles C4'-P-C4' energy: -31.809
flat angles P-C4'-P energy: -31.458
tors. eta vs tors. theta energy: -54.968
Dist. restrs. and SS energy: 5.204 (S_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: 437
Temperature: 1.000000
Total energy: -572.533225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.533225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.381640 (E_RNA)
where:
Base-Base interactions energy: -385.695
where: short stacking energy: -174.400
Base-Backbone interact. energy: -1.536
local terms energy: -192.150384
where:
bonds (distance) C4'-P energy: -30.731
bonds (distance) P-C4' energy: -37.355
flat angles C4'-P-C4' energy: -37.119
flat angles P-C4'-P energy: -27.908
tors. eta vs tors. theta energy: -59.038
Dist. restrs. and SS energy: 6.848 (S_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: 437
Temperature: 1.050000
Total energy: -519.579959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.579959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.426735 (E_RNA)
where:
Base-Base interactions energy: -367.458
where: short stacking energy: -164.136
Base-Backbone interact. energy: -0.119
local terms energy: -158.194798
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -30.566
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -21.560
tors. eta vs tors. theta energy: -47.243
Dist. restrs. and SS energy: 5.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -535.115927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.115927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.227370 (E_RNA)
where:
Base-Base interactions energy: -373.424
where: short stacking energy: -158.610
Base-Backbone interact. energy: -0.445
local terms energy: -167.359038
where:
bonds (distance) C4'-P energy: -25.040
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -26.404
tors. eta vs tors. theta energy: -53.975
Dist. restrs. and SS energy: 6.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -474.466180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.466180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.201764 (E_RNA)
where:
Base-Base interactions energy: -324.751
where: short stacking energy: -138.693
Base-Backbone interact. energy: -0.383
local terms energy: -155.067828
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -25.897
flat angles C4'-P-C4' energy: -38.654
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -43.472
Dist. restrs. and SS energy: 5.736 (S_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: 437
Temperature: 1.200000
Total energy: -407.068108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.068108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.399846 (E_RNA)
where:
Base-Base interactions energy: -266.506
where: short stacking energy: -111.357
Base-Backbone interact. energy: -0.491
local terms energy: -145.403404
where:
bonds (distance) C4'-P energy: -26.809
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -24.946
tors. eta vs tors. theta energy: -35.279
Dist. restrs. and SS energy: 5.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -362.709940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.709940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.807972 (E_RNA)
where:
Base-Base interactions energy: -232.296
where: short stacking energy: -107.761
Base-Backbone interact. energy: 0.564
local terms energy: -138.075430
where:
bonds (distance) C4'-P energy: -21.587
bonds (distance) P-C4' energy: -31.551
flat angles C4'-P-C4' energy: -36.683
flat angles P-C4'-P energy: -17.636
tors. eta vs tors. theta energy: -30.619
Dist. restrs. and SS energy: 7.098 (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: 5
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -266.837668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.837668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.479412 (E_RNA)
where:
Base-Base interactions energy: -156.425
where: short stacking energy: -66.777
Base-Backbone interact. energy: -1.013
local terms energy: -116.040570
where:
bonds (distance) C4'-P energy: -29.357
bonds (distance) P-C4' energy: -34.804
flat angles C4'-P-C4' energy: -22.748
flat angles P-C4'-P energy: -19.251
tors. eta vs tors. theta energy: -9.881
Dist. restrs. and SS energy: 6.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -236.619165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.619165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.531527 (E_RNA)
where:
Base-Base interactions energy: -129.348
where: short stacking energy: -80.745
Base-Backbone interact. energy: -0.065
local terms energy: -115.118109
where:
bonds (distance) C4'-P energy: -22.738
bonds (distance) P-C4' energy: -35.562
flat angles C4'-P-C4' energy: -28.318
flat angles P-C4'-P energy: -17.336
tors. eta vs tors. theta energy: -11.164
Dist. restrs. and SS energy: 7.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -572.239923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.239923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.536058 (E_RNA)
where:
Base-Base interactions energy: -390.647
where: short stacking energy: -176.854
Base-Backbone interact. energy: -0.286
local terms energy: -186.603109
where:
bonds (distance) C4'-P energy: -32.510
bonds (distance) P-C4' energy: -36.485
flat angles C4'-P-C4' energy: -35.829
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -58.734
Dist. restrs. and SS energy: 5.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -556.254720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.254720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.168350 (E_RNA)
where:
Base-Base interactions energy: -389.694
where: short stacking energy: -168.477
Base-Backbone interact. energy: 0.017
local terms energy: -173.492245
where:
bonds (distance) C4'-P energy: -33.629
bonds (distance) P-C4' energy: -31.959
flat angles C4'-P-C4' energy: -29.086
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -54.927
Dist. restrs. and SS energy: 6.914 (S_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: 438
Temperature: 1.000000
Total energy: -575.015995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.015995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.140501 (E_RNA)
where:
Base-Base interactions energy: -399.508
where: short stacking energy: -167.576
Base-Backbone interact. energy: -0.059
local terms energy: -181.573263
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -37.027
flat angles C4'-P-C4' energy: -36.040
flat angles P-C4'-P energy: -25.061
tors. eta vs tors. theta energy: -53.789
Dist. restrs. and SS energy: 6.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -498.442818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.442818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.397063 (E_RNA)
where:
Base-Base interactions energy: -341.115
where: short stacking energy: -147.485
Base-Backbone interact. energy: -0.142
local terms energy: -163.139624
where:
bonds (distance) C4'-P energy: -31.141
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -33.314
flat angles P-C4'-P energy: -27.839
tors. eta vs tors. theta energy: -43.376
Dist. restrs. and SS energy: 5.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -502.012754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.012754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.792475 (E_RNA)
where:
Base-Base interactions energy: -343.790
where: short stacking energy: -151.525
Base-Backbone interact. energy: -0.051
local terms energy: -163.951233
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -34.316
flat angles C4'-P-C4' energy: -37.688
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -42.188
Dist. restrs. and SS energy: 5.780 (S_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: 438
Temperature: 1.150000
Total energy: -534.439074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.439074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.656880 (E_RNA)
where:
Base-Base interactions energy: -372.614
where: short stacking energy: -162.682
Base-Backbone interact. energy: -0.054
local terms energy: -167.387795
where:
bonds (distance) C4'-P energy: -32.779
bonds (distance) P-C4' energy: -28.007
flat angles C4'-P-C4' energy: -36.162
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -50.699
Dist. restrs. and SS energy: 4.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -387.047460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.047460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.702792 (E_RNA)
where:
Base-Base interactions energy: -264.512
where: short stacking energy: -123.395
Base-Backbone interact. energy: -0.623
local terms energy: -127.568425
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -25.872
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -26.308
Dist. restrs. and SS energy: 5.655 (S_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: 438
Temperature: 1.250000
Total energy: -392.655589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.655589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.927161 (E_RNA)
where:
Base-Base interactions energy: -258.548
where: short stacking energy: -112.786
Base-Backbone interact. energy: 0.658
local terms energy: -140.037200
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -28.775
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -30.364
Dist. restrs. and SS energy: 5.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -262.239405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.239405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.946216 (E_RNA)
where:
Base-Base interactions energy: -159.216
where: short stacking energy: -69.010
Base-Backbone interact. energy: 1.362
local terms energy: -110.092225
where:
bonds (distance) C4'-P energy: -27.234
bonds (distance) P-C4' energy: -26.573
flat angles C4'-P-C4' energy: -27.224
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -3.938
Dist. restrs. and SS energy: 5.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -241.145740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.145740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.221736 (E_RNA)
where:
Base-Base interactions energy: -145.844
where: short stacking energy: -69.716
Base-Backbone interact. energy: 0.474
local terms energy: -103.851483
where:
bonds (distance) C4'-P energy: -24.489
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -25.641
flat angles P-C4'-P energy: -17.331
tors. eta vs tors. theta energy: -9.800
Dist. restrs. and SS energy: 8.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -586.938494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.938494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.633200 (E_RNA)
where:
Base-Base interactions energy: -402.986
where: short stacking energy: -191.650
Base-Backbone interact. energy: -0.007
local terms energy: -190.639815
where:
bonds (distance) C4'-P energy: -32.868
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -42.118
flat angles P-C4'-P energy: -26.744
tors. eta vs tors. theta energy: -58.985
Dist. restrs. and SS energy: 6.695 (S_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: 439
Temperature: 0.950000
Total energy: -573.887651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.887651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.922020 (E_RNA)
where:
Base-Base interactions energy: -389.121
where: short stacking energy: -167.253
Base-Backbone interact. energy: -0.001
local terms energy: -190.800270
where:
bonds (distance) C4'-P energy: -32.151
bonds (distance) P-C4' energy: -37.486
flat angles C4'-P-C4' energy: -37.382
flat angles P-C4'-P energy: -27.630
tors. eta vs tors. theta energy: -56.150
Dist. restrs. and SS energy: 6.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -551.701266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.701266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.852189 (E_RNA)
where:
Base-Base interactions energy: -382.191
where: short stacking energy: -165.138
Base-Backbone interact. energy: -0.010
local terms energy: -175.651273
where:
bonds (distance) C4'-P energy: -31.799
bonds (distance) P-C4' energy: -30.634
flat angles C4'-P-C4' energy: -33.785
flat angles P-C4'-P energy: -27.916
tors. eta vs tors. theta energy: -51.518
Dist. restrs. and SS energy: 6.151 (S_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: 439
Temperature: 1.050000
Total energy: -524.020360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.020360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.887711 (E_RNA)
where:
Base-Base interactions energy: -371.195
where: short stacking energy: -162.016
Base-Backbone interact. energy: -0.733
local terms energy: -158.272164
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -35.515
flat angles C4'-P-C4' energy: -24.709
flat angles P-C4'-P energy: -21.104
tors. eta vs tors. theta energy: -49.066
Dist. restrs. and SS energy: 5.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -501.035393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.035393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.320346 (E_RNA)
where:
Base-Base interactions energy: -332.592
where: short stacking energy: -138.801
Base-Backbone interact. energy: -0.176
local terms energy: -174.552871
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -34.909
flat angles C4'-P-C4' energy: -33.813
flat angles P-C4'-P energy: -28.333
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 6.285 (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: 7
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -519.141721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.141721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.581617 (E_RNA)
where:
Base-Base interactions energy: -368.638
where: short stacking energy: -158.474
Base-Backbone interact. energy: -0.623
local terms energy: -158.126231
where:
bonds (distance) C4'-P energy: -25.910
bonds (distance) P-C4' energy: -17.107
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -29.431
tors. eta vs tors. theta energy: -53.799
Dist. restrs. and SS energy: 7.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -399.297403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.297403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.156305 (E_RNA)
where:
Base-Base interactions energy: -260.564
where: short stacking energy: -116.179
Base-Backbone interact. energy: -0.026
local terms energy: -146.170770
where:
bonds (distance) C4'-P energy: -25.453
bonds (distance) P-C4' energy: -37.860
flat angles C4'-P-C4' energy: -30.292
flat angles P-C4'-P energy: -15.480
tors. eta vs tors. theta energy: -37.085
Dist. restrs. and SS energy: 6.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -376.125587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.125587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.377756 (E_RNA)
where:
Base-Base interactions energy: -255.438
where: short stacking energy: -116.178
Base-Backbone interact. energy: 0.449
local terms energy: -127.388890
where:
bonds (distance) C4'-P energy: -14.311
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -34.188
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -28.300
Dist. restrs. and SS energy: 6.252 (S_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: 439
Temperature: 1.300000
Total energy: -263.618091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.618091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.869531 (E_RNA)
where:
Base-Base interactions energy: -156.401
where: short stacking energy: -67.568
Base-Backbone interact. energy: -1.113
local terms energy: -113.355078
where:
bonds (distance) C4'-P energy: -35.989
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -22.090
flat angles P-C4'-P energy: -14.338
tors. eta vs tors. theta energy: -10.475
Dist. restrs. and SS energy: 7.251 (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: 3
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -206.327657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.327657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.795767 (E_RNA)
where:
Base-Base interactions energy: -107.433
where: short stacking energy: -59.786
Base-Backbone interact. energy: -1.675
local terms energy: -105.688490
where:
bonds (distance) C4'-P energy: -38.101
bonds (distance) P-C4' energy: -30.962
flat angles C4'-P-C4' energy: -19.551
flat angles P-C4'-P energy: -16.055
tors. eta vs tors. theta energy: -1.020
Dist. restrs. and SS energy: 8.468 (S_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: 440
Temperature: 0.900000
Total energy: -563.690670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.690670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.005660 (E_RNA)
where:
Base-Base interactions energy: -375.889
where: short stacking energy: -174.311
Base-Backbone interact. energy: -0.264
local terms energy: -192.852414
where:
bonds (distance) C4'-P energy: -35.022
bonds (distance) P-C4' energy: -34.338
flat angles C4'-P-C4' energy: -39.169
flat angles P-C4'-P energy: -28.551
tors. eta vs tors. theta energy: -55.772
Dist. restrs. and SS energy: 5.315 (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: 4
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -566.458139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.458139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.159106 (E_RNA)
where:
Base-Base interactions energy: -391.047
where: short stacking energy: -176.082
Base-Backbone interact. energy: -0.011
local terms energy: -181.889791
where:
bonds (distance) C4'-P energy: -25.856
bonds (distance) P-C4' energy: -38.912
flat angles C4'-P-C4' energy: -39.420
flat angles P-C4'-P energy: -23.331
tors. eta vs tors. theta energy: -54.371
Dist. restrs. and SS energy: 5.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -544.004422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.004422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.569681 (E_RNA)
where:
Base-Base interactions energy: -382.657
where: short stacking energy: -158.001
Base-Backbone interact. energy: -0.296
local terms energy: -167.616738
where:
bonds (distance) C4'-P energy: -26.704
bonds (distance) P-C4' energy: -34.317
flat angles C4'-P-C4' energy: -32.921
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -49.715
Dist. restrs. and SS energy: 6.565 (S_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: 440
Temperature: 1.050000
Total energy: -507.239927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.239927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.089628 (E_RNA)
where:
Base-Base interactions energy: -365.024
where: short stacking energy: -154.620
Base-Backbone interact. energy: 1.210
local terms energy: -149.727971
where:
bonds (distance) C4'-P energy: -31.350
bonds (distance) P-C4' energy: -28.449
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -16.145
tors. eta vs tors. theta energy: -44.956
Dist. restrs. and SS energy: 5.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -519.216992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.216992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.076651 (E_RNA)
where:
Base-Base interactions energy: -359.524
where: short stacking energy: -159.119
Base-Backbone interact. energy: -0.194
local terms energy: -165.787960
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -29.471
flat angles C4'-P-C4' energy: -34.653
flat angles P-C4'-P energy: -26.754
tors. eta vs tors. theta energy: -46.725
Dist. restrs. and SS energy: 5.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -481.637162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.637162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.155964 (E_RNA)
where:
Base-Base interactions energy: -335.352
where: short stacking energy: -146.844
Base-Backbone interact. energy: -0.713
local terms energy: -151.091098
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -32.678
flat angles C4'-P-C4' energy: -27.585
flat angles P-C4'-P energy: -22.845
tors. eta vs tors. theta energy: -44.628
Dist. restrs. and SS energy: 5.519 (S_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: 440
Temperature: 1.200000
Total energy: -398.616500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.616500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.781302 (E_RNA)
where:
Base-Base interactions energy: -267.906
where: short stacking energy: -128.644
Base-Backbone interact. energy: -0.974
local terms energy: -134.901243
where:
bonds (distance) C4'-P energy: -30.533
bonds (distance) P-C4' energy: -27.421
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -14.046
tors. eta vs tors. theta energy: -30.295
Dist. restrs. and SS energy: 5.165 (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: 9
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -330.259009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.259009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.313323 (E_RNA)
where:
Base-Base interactions energy: -206.678
where: short stacking energy: -87.128
Base-Backbone interact. energy: 0.661
local terms energy: -129.296038
where:
bonds (distance) C4'-P energy: -32.274
bonds (distance) P-C4' energy: -34.543
flat angles C4'-P-C4' energy: -22.603
flat angles P-C4'-P energy: -12.479
tors. eta vs tors. theta energy: -27.398
Dist. restrs. and SS energy: 5.054 (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: 5
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -295.113781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.113781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.461021 (E_RNA)
where:
Base-Base interactions energy: -171.135
where: short stacking energy: -84.217
Base-Backbone interact. energy: -0.330
local terms energy: -128.995480
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -32.361
flat angles C4'-P-C4' energy: -25.635
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -23.610
Dist. restrs. and SS energy: 5.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -183.858078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.858078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.895434 (E_RNA)
where:
Base-Base interactions energy: -87.642
where: short stacking energy: -54.369
Base-Backbone interact. energy: -0.314
local terms energy: -101.940136
where:
bonds (distance) C4'-P energy: -32.126
bonds (distance) P-C4' energy: -27.283
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -9.422
tors. eta vs tors. theta energy: -0.766
Dist. restrs. and SS energy: 6.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -583.977690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.977690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.466323 (E_RNA)
where:
Base-Base interactions energy: -396.408
where: short stacking energy: -185.904
Base-Backbone interact. energy: -1.360
local terms energy: -192.647369
where:
bonds (distance) C4'-P energy: -34.252
bonds (distance) P-C4' energy: -34.078
flat angles C4'-P-C4' energy: -40.385
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -59.522
Dist. restrs. and SS energy: 5.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -558.457719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.457719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.779479 (E_RNA)
where:
Base-Base interactions energy: -385.497
where: short stacking energy: -162.005
Base-Backbone interact. energy: -0.543
local terms energy: -177.739916
where:
bonds (distance) C4'-P energy: -32.233
bonds (distance) P-C4' energy: -37.072
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -25.063
tors. eta vs tors. theta energy: -50.616
Dist. restrs. and SS energy: 5.322 (S_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: 441
Temperature: 1.000000
Total energy: -542.287224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.287224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.354936 (E_RNA)
where:
Base-Base interactions energy: -374.652
where: short stacking energy: -160.987
Base-Backbone interact. energy: -0.008
local terms energy: -176.079184
where:
bonds (distance) C4'-P energy: -32.536
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -36.374
flat angles P-C4'-P energy: -25.291
tors. eta vs tors. theta energy: -53.346
Dist. restrs. and SS energy: 6.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -528.786459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.786459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.384752 (E_RNA)
where:
Base-Base interactions energy: -372.002
where: short stacking energy: -162.302
Base-Backbone interact. energy: -0.108
local terms energy: -162.274946
where:
bonds (distance) C4'-P energy: -25.963
bonds (distance) P-C4' energy: -32.523
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -26.476
tors. eta vs tors. theta energy: -48.988
Dist. restrs. and SS energy: 5.598 (S_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: 441
Temperature: 1.100000
Total energy: -498.230527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.230527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.907005 (E_RNA)
where:
Base-Base interactions energy: -350.354
where: short stacking energy: -147.163
Base-Backbone interact. energy: -0.393
local terms energy: -154.487872
where:
bonds (distance) C4'-P energy: -32.589
bonds (distance) P-C4' energy: -32.413
flat angles C4'-P-C4' energy: -25.728
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -39.362
Dist. restrs. and SS energy: 6.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -459.556584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.556584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.789463 (E_RNA)
where:
Base-Base interactions energy: -318.521
where: short stacking energy: -147.250
Base-Backbone interact. energy: -0.315
local terms energy: -146.952873
where:
bonds (distance) C4'-P energy: -28.820
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -37.671
Dist. restrs. and SS energy: 6.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -452.285134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.285134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.172177 (E_RNA)
where:
Base-Base interactions energy: -290.839
where: short stacking energy: -139.919
Base-Backbone interact. energy: -0.118
local terms energy: -166.215744
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -35.425
flat angles C4'-P-C4' energy: -35.313
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -48.309
Dist. restrs. and SS energy: 4.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -296.392095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.392095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.710300 (E_RNA)
where:
Base-Base interactions energy: -186.830
where: short stacking energy: -88.202
Base-Backbone interact. energy: 0.584
local terms energy: -115.464524
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -26.520
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -17.737
tors. eta vs tors. theta energy: -15.947
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -294.200776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.200776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.156395 (E_RNA)
where:
Base-Base interactions energy: -166.769
where: short stacking energy: -89.216
Base-Backbone interact. energy: -0.173
local terms energy: -134.214182
where:
bonds (distance) C4'-P energy: -27.720
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -21.997
Dist. restrs. and SS energy: 6.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -207.718487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.718487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.543280 (E_RNA)
where:
Base-Base interactions energy: -110.565
where: short stacking energy: -63.878
Base-Backbone interact. energy: -0.635
local terms energy: -104.343083
where:
bonds (distance) C4'-P energy: -25.292
bonds (distance) P-C4' energy: -25.609
flat angles C4'-P-C4' energy: -26.686
flat angles P-C4'-P energy: -18.168
tors. eta vs tors. theta energy: -8.588
Dist. restrs. and SS energy: 7.825 (S_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: 442
Temperature: 0.900000
Total energy: -579.465042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.465042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.484691 (E_RNA)
where:
Base-Base interactions energy: -402.652
where: short stacking energy: -173.503
Base-Backbone interact. energy: -1.691
local terms energy: -181.142202
where:
bonds (distance) C4'-P energy: -31.285
bonds (distance) P-C4' energy: -35.167
flat angles C4'-P-C4' energy: -41.769
flat angles P-C4'-P energy: -27.628
tors. eta vs tors. theta energy: -45.293
Dist. restrs. and SS energy: 6.020 (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: 10
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -571.713238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.713238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.391614 (E_RNA)
where:
Base-Base interactions energy: -388.912
where: short stacking energy: -176.333
Base-Backbone interact. energy: -0.019
local terms energy: -188.460716
where:
bonds (distance) C4'-P energy: -37.525
bonds (distance) P-C4' energy: -32.174
flat angles C4'-P-C4' energy: -35.932
flat angles P-C4'-P energy: -27.028
tors. eta vs tors. theta energy: -55.804
Dist. restrs. and SS energy: 5.678 (S_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: 442
Temperature: 1.000000
Total energy: -556.436004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.436004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.543309 (E_RNA)
where:
Base-Base interactions energy: -386.833
where: short stacking energy: -161.256
Base-Backbone interact. energy: -0.450
local terms energy: -175.112340
where:
bonds (distance) C4'-P energy: -32.098
bonds (distance) P-C4' energy: -33.332
flat angles C4'-P-C4' energy: -37.159
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -49.767
Dist. restrs. and SS energy: 5.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -542.113026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.113026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.912584 (E_RNA)
where:
Base-Base interactions energy: -382.499
where: short stacking energy: -165.072
Base-Backbone interact. energy: -0.054
local terms energy: -166.359421
where:
bonds (distance) C4'-P energy: -24.627
bonds (distance) P-C4' energy: -33.532
flat angles C4'-P-C4' energy: -33.903
flat angles P-C4'-P energy: -21.155
tors. eta vs tors. theta energy: -53.142
Dist. restrs. and SS energy: 6.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -477.217768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.217768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.682491 (E_RNA)
where:
Base-Base interactions energy: -330.750
where: short stacking energy: -141.429
Base-Backbone interact. energy: 3.240
local terms energy: -156.378021
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -35.347
flat angles C4'-P-C4' energy: -35.260
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -37.639
Dist. restrs. and SS energy: 5.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -491.006627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.006627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.505952 (E_RNA)
where:
Base-Base interactions energy: -335.504
where: short stacking energy: -149.303
Base-Backbone interact. energy: 0.273
local terms energy: -161.769147
where:
bonds (distance) C4'-P energy: -32.352
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -34.870
flat angles P-C4'-P energy: -17.778
tors. eta vs tors. theta energy: -47.165
Dist. restrs. and SS energy: 5.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -449.049515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.049515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.957095 (E_RNA)
where:
Base-Base interactions energy: -313.928
where: short stacking energy: -149.326
Base-Backbone interact. energy: -0.487
local terms energy: -140.541936
where:
bonds (distance) C4'-P energy: -16.899
bonds (distance) P-C4' energy: -35.697
flat angles C4'-P-C4' energy: -36.418
flat angles P-C4'-P energy: -10.926
tors. eta vs tors. theta energy: -40.602
Dist. restrs. and SS energy: 5.908 (S_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: 442
Temperature: 1.250000
Total energy: -305.322289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.322289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.507773 (E_RNA)
where:
Base-Base interactions energy: -180.773
where: short stacking energy: -73.113
Base-Backbone interact. energy: -0.622
local terms energy: -129.111861
where:
bonds (distance) C4'-P energy: -32.101
bonds (distance) P-C4' energy: -33.112
flat angles C4'-P-C4' energy: -33.690
flat angles P-C4'-P energy: -17.623
tors. eta vs tors. theta energy: -12.586
Dist. restrs. and SS energy: 5.185 (S_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: 442
Temperature: 1.300000
Total energy: -329.672368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.672368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.223803 (E_RNA)
where:
Base-Base interactions energy: -210.715
where: short stacking energy: -100.042
Base-Backbone interact. energy: -0.530
local terms energy: -123.979135
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -39.368
flat angles C4'-P-C4' energy: -20.479
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -21.151
Dist. restrs. and SS energy: 5.551 (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: 3
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -233.168214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.168214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.924457 (E_RNA)
where:
Base-Base interactions energy: -133.506
where: short stacking energy: -72.127
Base-Backbone interact. energy: -1.563
local terms energy: -104.855072
where:
bonds (distance) C4'-P energy: -38.468
bonds (distance) P-C4' energy: -25.985
flat angles C4'-P-C4' energy: -12.233
flat angles P-C4'-P energy: -17.515
tors. eta vs tors. theta energy: -10.655
Dist. restrs. and SS energy: 6.756 (S_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: 443
Temperature: 0.900000
Total energy: -557.580386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.580386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.388433 (E_RNA)
where:
Base-Base interactions energy: -388.282
where: short stacking energy: -167.098
Base-Backbone interact. energy: 2.268
local terms energy: -177.373876
where:
bonds (distance) C4'-P energy: -33.650
bonds (distance) P-C4' energy: -37.410
flat angles C4'-P-C4' energy: -35.546
flat angles P-C4'-P energy: -20.723
tors. eta vs tors. theta energy: -50.044
Dist. restrs. and SS energy: 5.808 (S_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: 443
Temperature: 0.950000
Total energy: -535.338156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.338156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.000076 (E_RNA)
where:
Base-Base interactions energy: -379.032
where: short stacking energy: -174.116
Base-Backbone interact. energy: -0.015
local terms energy: -160.953388
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -29.248
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -22.179
tors. eta vs tors. theta energy: -50.828
Dist. restrs. and SS energy: 4.662 (S_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: 443
Temperature: 1.000000
Total energy: -535.945029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.945029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.654283 (E_RNA)
where:
Base-Base interactions energy: -373.205
where: short stacking energy: -153.424
Base-Backbone interact. energy: -0.896
local terms energy: -167.635624
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -34.857
flat angles C4'-P-C4' energy: -37.771
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -45.463
Dist. restrs. and SS energy: 5.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -527.584649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.584649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.554084 (E_RNA)
where:
Base-Base interactions energy: -373.905
where: short stacking energy: -158.969
Base-Backbone interact. energy: -0.601
local terms energy: -159.048307
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -31.646
flat angles C4'-P-C4' energy: -28.382
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -49.435
Dist. restrs. and SS energy: 5.969 (S_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: 443
Temperature: 1.100000
Total energy: -474.280341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.280341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.406423 (E_RNA)
where:
Base-Base interactions energy: -326.674
where: short stacking energy: -142.097
Base-Backbone interact. energy: -0.217
local terms energy: -152.515408
where:
bonds (distance) C4'-P energy: -22.154
bonds (distance) P-C4' energy: -27.701
flat angles C4'-P-C4' energy: -33.578
flat angles P-C4'-P energy: -28.257
tors. eta vs tors. theta energy: -40.826
Dist. restrs. and SS energy: 5.126 (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: 6
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -476.636728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.636728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.049714 (E_RNA)
where:
Base-Base interactions energy: -335.292
where: short stacking energy: -133.797
Base-Backbone interact. energy: 2.015
local terms energy: -151.772884
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -32.783
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -38.075
Dist. restrs. and SS energy: 8.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -413.138064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.138064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.121304 (E_RNA)
where:
Base-Base interactions energy: -273.036
where: short stacking energy: -125.453
Base-Backbone interact. energy: -0.783
local terms energy: -144.301529
where:
bonds (distance) C4'-P energy: -22.311
bonds (distance) P-C4' energy: -36.028
flat angles C4'-P-C4' energy: -33.003
flat angles P-C4'-P energy: -22.173
tors. eta vs tors. theta energy: -30.787
Dist. restrs. and SS energy: 4.983 (S_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: 443
Temperature: 1.250000
Total energy: -295.843193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.843193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.313070 (E_RNA)
where:
Base-Base interactions energy: -197.390
where: short stacking energy: -80.550
Base-Backbone interact. energy: -0.582
local terms energy: -107.341083
where:
bonds (distance) C4'-P energy: -25.230
bonds (distance) P-C4' energy: -22.474
flat angles C4'-P-C4' energy: -26.013
flat angles P-C4'-P energy: -14.266
tors. eta vs tors. theta energy: -19.358
Dist. restrs. and SS energy: 9.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -291.214624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.214624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.362182 (E_RNA)
where:
Base-Base interactions energy: -180.204
where: short stacking energy: -93.506
Base-Backbone interact. energy: 2.201
local terms energy: -119.359074
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -27.986
flat angles P-C4'-P energy: -23.664
tors. eta vs tors. theta energy: -14.106
Dist. restrs. and SS energy: 6.148 (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: 3
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -224.515598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.515598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.197019 (E_RNA)
where:
Base-Base interactions energy: -126.511
where: short stacking energy: -60.729
Base-Backbone interact. energy: 0.050
local terms energy: -106.736042
where:
bonds (distance) C4'-P energy: -29.570
bonds (distance) P-C4' energy: -31.321
flat angles C4'-P-C4' energy: -23.761
flat angles P-C4'-P energy: -17.316
tors. eta vs tors. theta energy: -4.769
Dist. restrs. and SS energy: 8.681 (S_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: 444
Temperature: 0.900000
Total energy: -565.899419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.899419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.445152 (E_RNA)
where:
Base-Base interactions energy: -388.594
where: short stacking energy: -170.423
Base-Backbone interact. energy: -0.016
local terms energy: -182.834459
where:
bonds (distance) C4'-P energy: -31.528
bonds (distance) P-C4' energy: -36.425
flat angles C4'-P-C4' energy: -39.421
flat angles P-C4'-P energy: -28.136
tors. eta vs tors. theta energy: -47.324
Dist. restrs. and SS energy: 5.546 (S_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: 444
Temperature: 0.950000
Total energy: -562.078531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.078531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.097699 (E_RNA)
where:
Base-Base interactions energy: -388.164
where: short stacking energy: -167.610
Base-Backbone interact. energy: -0.932
local terms energy: -178.001559
where:
bonds (distance) C4'-P energy: -34.289
bonds (distance) P-C4' energy: -32.600
flat angles C4'-P-C4' energy: -34.832
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -53.269
Dist. restrs. and SS energy: 5.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -541.445417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.445417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.516503 (E_RNA)
where:
Base-Base interactions energy: -385.417
where: short stacking energy: -147.320
Base-Backbone interact. energy: -0.649
local terms energy: -160.450702
where:
bonds (distance) C4'-P energy: -30.979
bonds (distance) P-C4' energy: -32.474
flat angles C4'-P-C4' energy: -32.326
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -42.402
Dist. restrs. and SS energy: 5.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -520.850451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.850451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.305542 (E_RNA)
where:
Base-Base interactions energy: -354.439
where: short stacking energy: -156.490
Base-Backbone interact. energy: -0.177
local terms energy: -171.689977
where:
bonds (distance) C4'-P energy: -33.128
bonds (distance) P-C4' energy: -26.826
flat angles C4'-P-C4' energy: -34.266
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -55.690
Dist. restrs. and SS energy: 5.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -501.133103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.133103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.217800 (E_RNA)
where:
Base-Base interactions energy: -343.611
where: short stacking energy: -148.037
Base-Backbone interact. energy: -0.551
local terms energy: -164.056196
where:
bonds (distance) C4'-P energy: -28.697
bonds (distance) P-C4' energy: -30.850
flat angles C4'-P-C4' energy: -36.425
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 7.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -469.643362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.643362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.340937 (E_RNA)
where:
Base-Base interactions energy: -308.851
where: short stacking energy: -131.574
Base-Backbone interact. energy: 1.171
local terms energy: -167.660992
where:
bonds (distance) C4'-P energy: -36.333
bonds (distance) P-C4' energy: -32.127
flat angles C4'-P-C4' energy: -35.281
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -42.446
Dist. restrs. and SS energy: 5.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -400.186577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.186577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.830720 (E_RNA)
where:
Base-Base interactions energy: -270.947
where: short stacking energy: -116.631
Base-Backbone interact. energy: -1.203
local terms energy: -136.435274
where:
bonds (distance) C4'-P energy: -24.501
bonds (distance) P-C4' energy: -29.762
flat angles C4'-P-C4' energy: -24.515
flat angles P-C4'-P energy: -24.908
tors. eta vs tors. theta energy: -32.749
Dist. restrs. and SS energy: 6.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -318.527262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.527262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.016787 (E_RNA)
where:
Base-Base interactions energy: -206.997
where: short stacking energy: -92.880
Base-Backbone interact. energy: -0.223
local terms energy: -117.796893
where:
bonds (distance) C4'-P energy: -28.578
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -22.006
flat angles P-C4'-P energy: -17.844
tors. eta vs tors. theta energy: -21.012
Dist. restrs. and SS energy: 6.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -283.323772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.323772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.367548 (E_RNA)
where:
Base-Base interactions energy: -174.625
where: short stacking energy: -91.247
Base-Backbone interact. energy: 1.298
local terms energy: -115.039897
where:
bonds (distance) C4'-P energy: -24.291
bonds (distance) P-C4' energy: -25.806
flat angles C4'-P-C4' energy: -37.057
flat angles P-C4'-P energy: -8.965
tors. eta vs tors. theta energy: -18.921
Dist. restrs. and SS energy: 5.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -237.709750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.709750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.775319 (E_RNA)
where:
Base-Base interactions energy: -143.452
where: short stacking energy: -72.837
Base-Backbone interact. energy: 1.058
local terms energy: -104.381479
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -31.775
flat angles C4'-P-C4' energy: -23.200
flat angles P-C4'-P energy: -8.715
tors. eta vs tors. theta energy: -14.559
Dist. restrs. and SS energy: 9.066 (S_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: 445
Temperature: 0.900000
Total energy: -561.140255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.140255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.305732 (E_RNA)
where:
Base-Base interactions energy: -380.686
where: short stacking energy: -162.716
Base-Backbone interact. energy: 0.543
local terms energy: -186.163438
where:
bonds (distance) C4'-P energy: -32.223
bonds (distance) P-C4' energy: -33.406
flat angles C4'-P-C4' energy: -38.078
flat angles P-C4'-P energy: -27.844
tors. eta vs tors. theta energy: -54.613
Dist. restrs. and SS energy: 5.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -562.577541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.577541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.111939 (E_RNA)
where:
Base-Base interactions energy: -381.202
where: short stacking energy: -175.409
Base-Backbone interact. energy: -0.412
local terms energy: -186.498412
where:
bonds (distance) C4'-P energy: -37.052
bonds (distance) P-C4' energy: -36.546
flat angles C4'-P-C4' energy: -39.310
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -53.649
Dist. restrs. and SS energy: 5.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -546.255681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.255681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.650691 (E_RNA)
where:
Base-Base interactions energy: -374.637
where: short stacking energy: -157.969
Base-Backbone interact. energy: -0.101
local terms energy: -177.912155
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -34.937
flat angles C4'-P-C4' energy: -39.443
flat angles P-C4'-P energy: -23.614
tors. eta vs tors. theta energy: -52.097
Dist. restrs. and SS energy: 6.395 (S_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: 445
Temperature: 1.050000
Total energy: -524.999623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.999623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.385582 (E_RNA)
where:
Base-Base interactions energy: -363.617
where: short stacking energy: -152.989
Base-Backbone interact. energy: -0.017
local terms energy: -168.750803
where:
bonds (distance) C4'-P energy: -31.020
bonds (distance) P-C4' energy: -29.735
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -53.084
Dist. restrs. and SS energy: 7.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -483.588454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.588454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.847676 (E_RNA)
where:
Base-Base interactions energy: -324.926
where: short stacking energy: -138.872
Base-Backbone interact. energy: -1.055
local terms energy: -163.867044
where:
bonds (distance) C4'-P energy: -29.242
bonds (distance) P-C4' energy: -41.646
flat angles C4'-P-C4' energy: -36.131
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -37.906
Dist. restrs. and SS energy: 6.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -482.789906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.789906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.189240 (E_RNA)
where:
Base-Base interactions energy: -329.316
where: short stacking energy: -146.127
Base-Backbone interact. energy: -0.122
local terms energy: -158.750702
where:
bonds (distance) C4'-P energy: -27.830
bonds (distance) P-C4' energy: -29.891
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -23.413
tors. eta vs tors. theta energy: -46.607
Dist. restrs. and SS energy: 5.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -424.766338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.766338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.016775 (E_RNA)
where:
Base-Base interactions energy: -279.402
where: short stacking energy: -139.600
Base-Backbone interact. energy: -0.108
local terms energy: -151.506925
where:
bonds (distance) C4'-P energy: -32.508
bonds (distance) P-C4' energy: -29.228
flat angles C4'-P-C4' energy: -31.436
flat angles P-C4'-P energy: -17.806
tors. eta vs tors. theta energy: -40.529
Dist. restrs. and SS energy: 6.250 (S_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: 445
Temperature: 1.250000
Total energy: -300.773407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.773407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.952674 (E_RNA)
where:
Base-Base interactions energy: -189.476
where: short stacking energy: -87.461
Base-Backbone interact. energy: 1.255
local terms energy: -118.731270
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -27.177
flat angles P-C4'-P energy: -25.519
tors. eta vs tors. theta energy: -23.038
Dist. restrs. and SS energy: 6.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -298.898370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.898370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.743680 (E_RNA)
where:
Base-Base interactions energy: -184.517
where: short stacking energy: -88.949
Base-Backbone interact. energy: -0.461
local terms energy: -121.493026
where:
bonds (distance) C4'-P energy: -29.161
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -24.016
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -15.874
Dist. restrs. and SS energy: 6.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -197.056094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.056094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.323891 (E_RNA)
where:
Base-Base interactions energy: -96.279
where: short stacking energy: -53.835
Base-Backbone interact. energy: -0.962
local terms energy: -106.082623
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -34.676
flat angles C4'-P-C4' energy: -26.353
flat angles P-C4'-P energy: -14.412
tors. eta vs tors. theta energy: -5.296
Dist. restrs. and SS energy: 6.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -582.904777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.904777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.159483 (E_RNA)
where:
Base-Base interactions energy: -405.656
where: short stacking energy: -171.521
Base-Backbone interact. energy: -1.131
local terms energy: -182.372635
where:
bonds (distance) C4'-P energy: -36.084
bonds (distance) P-C4' energy: -30.260
flat angles C4'-P-C4' energy: -34.383
flat angles P-C4'-P energy: -25.474
tors. eta vs tors. theta energy: -56.172
Dist. restrs. and SS energy: 6.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -534.231362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.231362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.548616 (E_RNA)
where:
Base-Base interactions energy: -368.522
where: short stacking energy: -170.240
Base-Backbone interact. energy: -0.056
local terms energy: -170.970529
where:
bonds (distance) C4'-P energy: -25.509
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -35.962
flat angles P-C4'-P energy: -29.069
tors. eta vs tors. theta energy: -50.734
Dist. restrs. and SS energy: 5.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -560.781585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.781585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.270091 (E_RNA)
where:
Base-Base interactions energy: -395.600
where: short stacking energy: -176.826
Base-Backbone interact. energy: -0.801
local terms energy: -170.868497
where:
bonds (distance) C4'-P energy: -32.722
bonds (distance) P-C4' energy: -22.605
flat angles C4'-P-C4' energy: -33.602
flat angles P-C4'-P energy: -30.868
tors. eta vs tors. theta energy: -51.071
Dist. restrs. and SS energy: 6.489 (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: 7
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -561.359465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.359465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.408113 (E_RNA)
where:
Base-Base interactions energy: -381.629
where: short stacking energy: -170.203
Base-Backbone interact. energy: -0.352
local terms energy: -185.685349
where:
bonds (distance) C4'-P energy: -32.951
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -35.565
flat angles P-C4'-P energy: -32.147
tors. eta vs tors. theta energy: -53.894
Dist. restrs. and SS energy: 5.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -503.267547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.267547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.071224 (E_RNA)
where:
Base-Base interactions energy: -339.661
where: short stacking energy: -158.410
Base-Backbone interact. energy: -0.845
local terms energy: -167.564937
where:
bonds (distance) C4'-P energy: -28.673
bonds (distance) P-C4' energy: -32.589
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -50.502
Dist. restrs. and SS energy: 4.804 (S_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: 446
Temperature: 1.150000
Total energy: -486.075512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.075512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.887291 (E_RNA)
where:
Base-Base interactions energy: -335.828
where: short stacking energy: -143.065
Base-Backbone interact. energy: -0.684
local terms energy: -154.374838
where:
bonds (distance) C4'-P energy: -27.024
bonds (distance) P-C4' energy: -25.995
flat angles C4'-P-C4' energy: -34.758
flat angles P-C4'-P energy: -27.858
tors. eta vs tors. theta energy: -38.740
Dist. restrs. and SS energy: 4.812 (S_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: 446
Temperature: 1.200000
Total energy: -430.563269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.563269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.899652 (E_RNA)
where:
Base-Base interactions energy: -298.725
where: short stacking energy: -131.805
Base-Backbone interact. energy: 1.060
local terms energy: -138.235001
where:
bonds (distance) C4'-P energy: -23.523
bonds (distance) P-C4' energy: -34.351
flat angles C4'-P-C4' energy: -36.459
flat angles P-C4'-P energy: -13.894
tors. eta vs tors. theta energy: -30.008
Dist. restrs. and SS energy: 5.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -274.331270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.331270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.320282 (E_RNA)
where:
Base-Base interactions energy: -157.629
where: short stacking energy: -66.596
Base-Backbone interact. energy: -0.162
local terms energy: -126.528914
where:
bonds (distance) C4'-P energy: -25.921
bonds (distance) P-C4' energy: -33.293
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -25.290
tors. eta vs tors. theta energy: -15.036
Dist. restrs. and SS energy: 9.989 (S_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: 446
Temperature: 1.300000
Total energy: -319.234783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.234783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.658719 (E_RNA)
where:
Base-Base interactions energy: -194.252
where: short stacking energy: -86.498
Base-Backbone interact. energy: 0.272
local terms energy: -130.679313
where:
bonds (distance) C4'-P energy: -30.359
bonds (distance) P-C4' energy: -26.528
flat angles C4'-P-C4' energy: -34.483
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -19.784
Dist. restrs. and SS energy: 5.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -155.298854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.298854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.750477 (E_RNA)
where:
Base-Base interactions energy: -72.909
where: short stacking energy: -45.530
Base-Backbone interact. energy: -0.648
local terms energy: -91.193458
where:
bonds (distance) C4'-P energy: -32.792
bonds (distance) P-C4' energy: -29.599
flat angles C4'-P-C4' energy: -17.711
flat angles P-C4'-P energy: -19.396
tors. eta vs tors. theta energy: 8.305
Dist. restrs. and SS energy: 9.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -580.412626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.412626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.693666 (E_RNA)
where:
Base-Base interactions energy: -397.560
where: short stacking energy: -176.947
Base-Backbone interact. energy: -0.264
local terms energy: -187.869406
where:
bonds (distance) C4'-P energy: -33.270
bonds (distance) P-C4' energy: -27.620
flat angles C4'-P-C4' energy: -38.723
flat angles P-C4'-P energy: -30.947
tors. eta vs tors. theta energy: -57.310
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -567.676470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.676470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.735979 (E_RNA)
where:
Base-Base interactions energy: -404.719
where: short stacking energy: -162.743
Base-Backbone interact. energy: -0.174
local terms energy: -169.542872
where:
bonds (distance) C4'-P energy: -30.638
bonds (distance) P-C4' energy: -32.936
flat angles C4'-P-C4' energy: -32.889
flat angles P-C4'-P energy: -25.520
tors. eta vs tors. theta energy: -47.561
Dist. restrs. and SS energy: 6.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -503.793091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.793091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.326732 (E_RNA)
where:
Base-Base interactions energy: -346.158
where: short stacking energy: -157.028
Base-Backbone interact. energy: -0.027
local terms energy: -162.141367
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -32.812
flat angles C4'-P-C4' energy: -34.674
flat angles P-C4'-P energy: -19.178
tors. eta vs tors. theta energy: -48.334
Dist. restrs. and SS energy: 4.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -561.789785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.789785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.857650 (E_RNA)
where:
Base-Base interactions energy: -392.742
where: short stacking energy: -174.281
Base-Backbone interact. energy: -0.137
local terms energy: -177.437352
where:
bonds (distance) C4'-P energy: -27.475
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -38.907
flat angles P-C4'-P energy: -27.113
tors. eta vs tors. theta energy: -54.531
Dist. restrs. and SS energy: 7.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -490.227969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.227969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.236019 (E_RNA)
where:
Base-Base interactions energy: -340.542
where: short stacking energy: -143.976
Base-Backbone interact. energy: -0.862
local terms energy: -154.832434
where:
bonds (distance) C4'-P energy: -28.496
bonds (distance) P-C4' energy: -27.599
flat angles C4'-P-C4' energy: -33.369
flat angles P-C4'-P energy: -20.771
tors. eta vs tors. theta energy: -44.598
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -464.115477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.115477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.304445 (E_RNA)
where:
Base-Base interactions energy: -308.406
where: short stacking energy: -134.001
Base-Backbone interact. energy: -3.164
local terms energy: -160.734334
where:
bonds (distance) C4'-P energy: -29.379
bonds (distance) P-C4' energy: -33.048
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -26.129
tors. eta vs tors. theta energy: -40.995
Dist. restrs. and SS energy: 8.189 (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: 447
Temperature: 1.200000
Total energy: -407.594599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.594599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.850358 (E_RNA)
where:
Base-Base interactions energy: -257.009
where: short stacking energy: -109.948
Base-Backbone interact. energy: -0.138
local terms energy: -155.702941
where:
bonds (distance) C4'-P energy: -38.980
bonds (distance) P-C4' energy: -33.952
flat angles C4'-P-C4' energy: -27.553
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -37.338
Dist. restrs. and SS energy: 5.256 (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: 9
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -353.520819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.520819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.213623 (E_RNA)
where:
Base-Base interactions energy: -215.793
where: short stacking energy: -87.569
Base-Backbone interact. energy: -0.218
local terms energy: -144.202733
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -28.701
flat angles C4'-P-C4' energy: -37.664
flat angles P-C4'-P energy: -19.314
tors. eta vs tors. theta energy: -30.885
Dist. restrs. and SS energy: 6.693 (S_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: 447
Temperature: 1.300000
Total energy: -262.944790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.944790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.088771 (E_RNA)
where:
Base-Base interactions energy: -162.020
where: short stacking energy: -75.586
Base-Backbone interact. energy: -2.078
local terms energy: -105.991085
where:
bonds (distance) C4'-P energy: -17.020
bonds (distance) P-C4' energy: -25.848
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -13.927
Dist. restrs. and SS energy: 7.144 (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: 3
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -171.227382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.227382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.050038 (E_RNA)
where:
Base-Base interactions energy: -74.509
where: short stacking energy: -43.295
Base-Backbone interact. energy: -1.840
local terms energy: -104.700128
where:
bonds (distance) C4'-P energy: -23.762
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -30.513
flat angles P-C4'-P energy: -18.914
tors. eta vs tors. theta energy: -1.389
Dist. restrs. and SS energy: 9.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -571.658737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.658737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.182527 (E_RNA)
where:
Base-Base interactions energy: -379.305
where: short stacking energy: -171.601
Base-Backbone interact. energy: -0.405
local terms energy: -197.472006
where:
bonds (distance) C4'-P energy: -36.536
bonds (distance) P-C4' energy: -38.701
flat angles C4'-P-C4' energy: -35.682
flat angles P-C4'-P energy: -26.986
tors. eta vs tors. theta energy: -59.567
Dist. restrs. and SS energy: 5.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -570.788485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.788485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.889773 (E_RNA)
where:
Base-Base interactions energy: -404.225
where: short stacking energy: -167.300
Base-Backbone interact. energy: 0.980
local terms energy: -174.123760
where:
bonds (distance) C4'-P energy: -37.513
bonds (distance) P-C4' energy: -35.089
flat angles C4'-P-C4' energy: -35.921
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -54.385
Dist. restrs. and SS energy: 6.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -554.128213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.128213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.007585 (E_RNA)
where:
Base-Base interactions energy: -372.980
where: short stacking energy: -169.741
Base-Backbone interact. energy: -0.344
local terms energy: -185.683643
where:
bonds (distance) C4'-P energy: -35.075
bonds (distance) P-C4' energy: -36.633
flat angles C4'-P-C4' energy: -36.224
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -56.737
Dist. restrs. and SS energy: 4.879 (S_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: 448
Temperature: 1.050000
Total energy: -498.852174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.852174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.071181 (E_RNA)
where:
Base-Base interactions energy: -330.256
where: short stacking energy: -153.961
Base-Backbone interact. energy: -0.439
local terms energy: -174.375814
where:
bonds (distance) C4'-P energy: -32.110
bonds (distance) P-C4' energy: -33.547
flat angles C4'-P-C4' energy: -35.628
flat angles P-C4'-P energy: -20.678
tors. eta vs tors. theta energy: -52.413
Dist. restrs. and SS energy: 6.219 (S_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: 448
Temperature: 1.100000
Total energy: -492.420488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.420488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.812334 (E_RNA)
where:
Base-Base interactions energy: -346.472
where: short stacking energy: -146.477
Base-Backbone interact. energy: -0.197
local terms energy: -151.142702
where:
bonds (distance) C4'-P energy: -29.756
bonds (distance) P-C4' energy: -30.257
flat angles C4'-P-C4' energy: -32.860
flat angles P-C4'-P energy: -18.628
tors. eta vs tors. theta energy: -39.642
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: 6, replica: 6
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -454.120333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.120333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.463254 (E_RNA)
where:
Base-Base interactions energy: -315.663
where: short stacking energy: -131.156
Base-Backbone interact. energy: -0.480
local terms energy: -144.320875
where:
bonds (distance) C4'-P energy: -23.192
bonds (distance) P-C4' energy: -33.118
flat angles C4'-P-C4' energy: -34.170
flat angles P-C4'-P energy: -19.246
tors. eta vs tors. theta energy: -34.595
Dist. restrs. and SS energy: 6.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -399.537034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.537034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.063968 (E_RNA)
where:
Base-Base interactions energy: -258.669
where: short stacking energy: -124.958
Base-Backbone interact. energy: -0.251
local terms energy: -146.170681
where:
bonds (distance) C4'-P energy: -32.023
bonds (distance) P-C4' energy: -26.208
flat angles C4'-P-C4' energy: -33.381
flat angles P-C4'-P energy: -19.357
tors. eta vs tors. theta energy: -35.202
Dist. restrs. and SS energy: 5.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -328.532527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.532527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.711241 (E_RNA)
where:
Base-Base interactions energy: -203.781
where: short stacking energy: -94.925
Base-Backbone interact. energy: 1.038
local terms energy: -132.967740
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -38.040
flat angles C4'-P-C4' energy: -29.484
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -16.017
Dist. restrs. and SS energy: 7.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -252.273445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.273445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.366010 (E_RNA)
where:
Base-Base interactions energy: -138.672
where: short stacking energy: -74.463
Base-Backbone interact. energy: -0.243
local terms energy: -120.451021
where:
bonds (distance) C4'-P energy: -22.764
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -16.912
tors. eta vs tors. theta energy: -21.000
Dist. restrs. and SS energy: 7.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -179.966326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.966326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.707073 (E_RNA)
where:
Base-Base interactions energy: -93.208
where: short stacking energy: -51.441
Base-Backbone interact. energy: 1.472
local terms energy: -99.970471
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -20.976
flat angles C4'-P-C4' energy: -25.986
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -4.127
Dist. restrs. and SS energy: 11.741 (S_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: 449
Temperature: 0.900000
Total energy: -574.236048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.236048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.347307 (E_RNA)
where:
Base-Base interactions energy: -396.213
where: short stacking energy: -176.872
Base-Backbone interact. energy: -0.019
local terms energy: -184.114424
where:
bonds (distance) C4'-P energy: -30.052
bonds (distance) P-C4' energy: -33.113
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -32.676
tors. eta vs tors. theta energy: -56.635
Dist. restrs. and SS energy: 6.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -575.956080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.956080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.787253 (E_RNA)
where:
Base-Base interactions energy: -390.984
where: short stacking energy: -173.190
Base-Backbone interact. energy: -0.487
local terms energy: -190.316605
where:
bonds (distance) C4'-P energy: -34.576
bonds (distance) P-C4' energy: -31.455
flat angles C4'-P-C4' energy: -39.407
flat angles P-C4'-P energy: -25.234
tors. eta vs tors. theta energy: -59.644
Dist. restrs. and SS energy: 5.831 (S_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: 449
Temperature: 1.000000
Total energy: -559.792878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.792878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.416316 (E_RNA)
where:
Base-Base interactions energy: -393.743
where: short stacking energy: -159.702
Base-Backbone interact. energy: -0.152
local terms energy: -172.626903
where:
bonds (distance) C4'-P energy: -26.692
bonds (distance) P-C4' energy: -33.646
flat angles C4'-P-C4' energy: -37.584
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -51.037
Dist. restrs. and SS energy: 5.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -512.418299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.418299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.481811 (E_RNA)
where:
Base-Base interactions energy: -356.462
where: short stacking energy: -155.086
Base-Backbone interact. energy: -0.402
local terms energy: -160.617412
where:
bonds (distance) C4'-P energy: -26.388
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -27.412
tors. eta vs tors. theta energy: -44.702
Dist. restrs. and SS energy: 5.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -479.423696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.423696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.251999 (E_RNA)
where:
Base-Base interactions energy: -320.987
where: short stacking energy: -145.571
Base-Backbone interact. energy: -0.200
local terms energy: -163.065248
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -35.730
flat angles P-C4'-P energy: -19.545
tors. eta vs tors. theta energy: -50.065
Dist. restrs. and SS energy: 4.828 (S_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: 449
Temperature: 1.150000
Total energy: -463.461051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.461051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.197746 (E_RNA)
where:
Base-Base interactions energy: -312.094
where: short stacking energy: -128.282
Base-Backbone interact. energy: -0.693
local terms energy: -156.410320
where:
bonds (distance) C4'-P energy: -30.814
bonds (distance) P-C4' energy: -28.196
flat angles C4'-P-C4' energy: -36.752
flat angles P-C4'-P energy: -26.866
tors. eta vs tors. theta energy: -33.783
Dist. restrs. and SS energy: 5.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -393.577193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.577193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.197534 (E_RNA)
where:
Base-Base interactions energy: -266.348
where: short stacking energy: -129.310
Base-Backbone interact. energy: -0.057
local terms energy: -133.792168
where:
bonds (distance) C4'-P energy: -29.243
bonds (distance) P-C4' energy: -24.392
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -33.430
Dist. restrs. and SS energy: 6.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -345.180828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.180828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.789983 (E_RNA)
where:
Base-Base interactions energy: -214.262
where: short stacking energy: -108.264
Base-Backbone interact. energy: 1.587
local terms energy: -139.114622
where:
bonds (distance) C4'-P energy: -28.372
bonds (distance) P-C4' energy: -31.850
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -30.712
Dist. restrs. and SS energy: 6.609 (S_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: 449
Temperature: 1.300000
Total energy: -247.069504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.069504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.000687 (E_RNA)
where:
Base-Base interactions energy: -127.539
where: short stacking energy: -69.603
Base-Backbone interact. energy: -0.467
local terms energy: -126.994153
where:
bonds (distance) C4'-P energy: -25.382
bonds (distance) P-C4' energy: -32.044
flat angles C4'-P-C4' energy: -33.383
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -11.750
Dist. restrs. and SS energy: 7.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -173.509746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.509746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.108977 (E_RNA)
where:
Base-Base interactions energy: -95.093
where: short stacking energy: -56.369
Base-Backbone interact. energy: -0.387
local terms energy: -91.628821
where:
bonds (distance) C4'-P energy: -30.310
bonds (distance) P-C4' energy: -31.517
flat angles C4'-P-C4' energy: -14.160
flat angles P-C4'-P energy: -16.264
tors. eta vs tors. theta energy: 0.622
Dist. restrs. and SS energy: 13.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -573.060280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.060280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.711636 (E_RNA)
where:
Base-Base interactions energy: -393.343
where: short stacking energy: -169.373
Base-Backbone interact. energy: -0.470
local terms energy: -187.426129
where:
bonds (distance) C4'-P energy: -32.120
bonds (distance) P-C4' energy: -31.960
flat angles C4'-P-C4' energy: -40.251
flat angles P-C4'-P energy: -28.011
tors. eta vs tors. theta energy: -55.085
Dist. restrs. and SS energy: 7.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -569.632072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.632072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.798573 (E_RNA)
where:
Base-Base interactions energy: -398.685
where: short stacking energy: -176.197
Base-Backbone interact. energy: -0.003
local terms energy: -177.111036
where:
bonds (distance) C4'-P energy: -34.639
bonds (distance) P-C4' energy: -30.355
flat angles C4'-P-C4' energy: -35.937
flat angles P-C4'-P energy: -18.174
tors. eta vs tors. theta energy: -58.005
Dist. restrs. and SS energy: 6.167 (S_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: 450
Temperature: 1.000000
Total energy: -563.352233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.352233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.645454 (E_RNA)
where:
Base-Base interactions energy: -389.032
where: short stacking energy: -168.829
Base-Backbone interact. energy: -0.126
local terms energy: -181.592813
where:
bonds (distance) C4'-P energy: -29.000
bonds (distance) P-C4' energy: -35.950
flat angles C4'-P-C4' energy: -34.895
flat angles P-C4'-P energy: -23.439
tors. eta vs tors. theta energy: -58.309
Dist. restrs. and SS energy: 5.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -502.697159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.697159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.793156 (E_RNA)
where:
Base-Base interactions energy: -325.479
where: short stacking energy: -144.956
Base-Backbone interact. energy: -0.491
local terms energy: -181.822628
where:
bonds (distance) C4'-P energy: -32.089
bonds (distance) P-C4' energy: -36.625
flat angles C4'-P-C4' energy: -39.289
flat angles P-C4'-P energy: -29.607
tors. eta vs tors. theta energy: -44.213
Dist. restrs. and SS energy: 5.096 (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: 6
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -468.763701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.763701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.367243 (E_RNA)
where:
Base-Base interactions energy: -318.298
where: short stacking energy: -136.203
Base-Backbone interact. energy: -0.356
local terms energy: -159.431244
where:
bonds (distance) C4'-P energy: -29.358
bonds (distance) P-C4' energy: -26.458
flat angles C4'-P-C4' energy: -36.538
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -44.531
Dist. restrs. and SS energy: 6.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -488.531845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.531845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.460638 (E_RNA)
where:
Base-Base interactions energy: -334.528
where: short stacking energy: -128.891
Base-Backbone interact. energy: -0.143
local terms energy: -159.789624
where:
bonds (distance) C4'-P energy: -35.594
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -19.093
tors. eta vs tors. theta energy: -45.149
Dist. restrs. and SS energy: 5.929 (S_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: 450
Temperature: 1.200000
Total energy: -407.903371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.903371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.869104 (E_RNA)
where:
Base-Base interactions energy: -266.282
where: short stacking energy: -121.074
Base-Backbone interact. energy: -0.503
local terms energy: -149.083912
where:
bonds (distance) C4'-P energy: -28.329
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -28.079
flat angles P-C4'-P energy: -27.553
tors. eta vs tors. theta energy: -34.889
Dist. restrs. and SS energy: 7.966 (S_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: 450
Temperature: 1.250000
Total energy: -346.856767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.856767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.206719 (E_RNA)
where:
Base-Base interactions energy: -234.630
where: short stacking energy: -127.501
Base-Backbone interact. energy: -0.231
local terms energy: -118.166000
where:
bonds (distance) C4'-P energy: -24.398
bonds (distance) P-C4' energy: -24.692
flat angles C4'-P-C4' energy: -28.093
flat angles P-C4'-P energy: -9.397
tors. eta vs tors. theta energy: -31.586
Dist. restrs. and SS energy: 5.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -277.960598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.960598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.832914 (E_RNA)
where:
Base-Base interactions energy: -170.335
where: short stacking energy: -88.530
Base-Backbone interact. energy: -0.812
local terms energy: -111.686124
where:
bonds (distance) C4'-P energy: -32.979
bonds (distance) P-C4' energy: -28.089
flat angles C4'-P-C4' energy: -20.165
flat angles P-C4'-P energy: -13.163
tors. eta vs tors. theta energy: -17.290
Dist. restrs. and SS energy: 4.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -172.603412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.603412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.299097 (E_RNA)
where:
Base-Base interactions energy: -74.664
where: short stacking energy: -43.232
Base-Backbone interact. energy: -0.718
local terms energy: -102.916476
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -27.852
flat angles C4'-P-C4' energy: -25.272
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: 0.748
Dist. restrs. and SS energy: 5.696 (S_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: 451
Temperature: 0.900000
Total energy: -583.822224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.822224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.885952 (E_RNA)
where:
Base-Base interactions energy: -393.194
where: short stacking energy: -169.094
Base-Backbone interact. energy: -0.158
local terms energy: -199.011846
where:
bonds (distance) C4'-P energy: -41.956
bonds (distance) P-C4' energy: -38.418
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -25.094
tors. eta vs tors. theta energy: -60.644
Dist. restrs. and SS energy: 7.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -569.253953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.253953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.200202 (E_RNA)
where:
Base-Base interactions energy: -395.630
where: short stacking energy: -175.494
Base-Backbone interact. energy: -0.411
local terms energy: -179.158788
where:
bonds (distance) C4'-P energy: -31.099
bonds (distance) P-C4' energy: -33.517
flat angles C4'-P-C4' energy: -35.878
flat angles P-C4'-P energy: -22.617
tors. eta vs tors. theta energy: -56.047
Dist. restrs. and SS energy: 5.946 (S_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: 451
Temperature: 1.000000
Total energy: -558.353657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.353657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.554891 (E_RNA)
where:
Base-Base interactions energy: -375.984
where: short stacking energy: -162.573
Base-Backbone interact. energy: -0.136
local terms energy: -187.435428
where:
bonds (distance) C4'-P energy: -31.876
bonds (distance) P-C4' energy: -37.649
flat angles C4'-P-C4' energy: -33.264
flat angles P-C4'-P energy: -26.946
tors. eta vs tors. theta energy: -57.700
Dist. restrs. and SS energy: 5.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -493.895888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.895888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.214321 (E_RNA)
where:
Base-Base interactions energy: -341.438
where: short stacking energy: -134.573
Base-Backbone interact. energy: 0.022
local terms energy: -159.798473
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -34.424
flat angles C4'-P-C4' energy: -35.534
flat angles P-C4'-P energy: -19.858
tors. eta vs tors. theta energy: -43.701
Dist. restrs. and SS energy: 7.318 (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: 2
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -520.650551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.650551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.638139 (E_RNA)
where:
Base-Base interactions energy: -356.376
where: short stacking energy: -163.969
Base-Backbone interact. energy: -0.018
local terms energy: -170.302368
where:
bonds (distance) C4'-P energy: -19.811
bonds (distance) P-C4' energy: -36.577
flat angles C4'-P-C4' energy: -36.077
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -53.511
Dist. restrs. and SS energy: 4.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -490.950430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.950430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.655798 (E_RNA)
where:
Base-Base interactions energy: -334.010
where: short stacking energy: -151.032
Base-Backbone interact. energy: -0.156
local terms energy: -163.490411
where:
bonds (distance) C4'-P energy: -31.333
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -34.430
flat angles P-C4'-P energy: -25.880
tors. eta vs tors. theta energy: -45.307
Dist. restrs. and SS energy: 6.705 (S_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: 451
Temperature: 1.200000
Total energy: -415.076766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.076766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.146310 (E_RNA)
where:
Base-Base interactions energy: -286.111
where: short stacking energy: -114.982
Base-Backbone interact. energy: 0.470
local terms energy: -134.504999
where:
bonds (distance) C4'-P energy: -21.325
bonds (distance) P-C4' energy: -34.965
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -14.767
tors. eta vs tors. theta energy: -34.618
Dist. restrs. and SS energy: 5.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -314.755172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.755172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.583255 (E_RNA)
where:
Base-Base interactions energy: -198.771
where: short stacking energy: -91.680
Base-Backbone interact. energy: 0.508
local terms energy: -123.320138
where:
bonds (distance) C4'-P energy: -24.109
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -21.063
Dist. restrs. and SS energy: 6.828 (S_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: 451
Temperature: 1.300000
Total energy: -328.581060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.581060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.161794 (E_RNA)
where:
Base-Base interactions energy: -208.167
where: short stacking energy: -88.334
Base-Backbone interact. energy: -0.109
local terms energy: -125.885421
where:
bonds (distance) C4'-P energy: -33.063
bonds (distance) P-C4' energy: -25.819
flat angles C4'-P-C4' energy: -35.730
flat angles P-C4'-P energy: -17.576
tors. eta vs tors. theta energy: -13.698
Dist. restrs. and SS energy: 5.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -185.683956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.683956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.304557 (E_RNA)
where:
Base-Base interactions energy: -91.301
where: short stacking energy: -49.435
Base-Backbone interact. energy: 0.126
local terms energy: -100.129374
where:
bonds (distance) C4'-P energy: -28.887
bonds (distance) P-C4' energy: -25.703
flat angles C4'-P-C4' energy: -19.694
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -7.291
Dist. restrs. and SS energy: 5.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -581.405616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.405616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.764160 (E_RNA)
where:
Base-Base interactions energy: -395.331
where: short stacking energy: -176.772
Base-Backbone interact. energy: 0.591
local terms energy: -193.024764
where:
bonds (distance) C4'-P energy: -32.147
bonds (distance) P-C4' energy: -39.763
flat angles C4'-P-C4' energy: -36.868
flat angles P-C4'-P energy: -27.659
tors. eta vs tors. theta energy: -56.588
Dist. restrs. and SS energy: 6.359 (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: 7
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -570.393644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.393644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.241549 (E_RNA)
where:
Base-Base interactions energy: -398.137
where: short stacking energy: -173.234
Base-Backbone interact. energy: -0.025
local terms energy: -178.299259
where:
bonds (distance) C4'-P energy: -31.631
bonds (distance) P-C4' energy: -28.063
flat angles C4'-P-C4' energy: -37.324
flat angles P-C4'-P energy: -28.073
tors. eta vs tors. theta energy: -53.208
Dist. restrs. and SS energy: 5.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -555.489585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.489585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.889759 (E_RNA)
where:
Base-Base interactions energy: -384.516
where: short stacking energy: -176.566
Base-Backbone interact. energy: -0.080
local terms energy: -177.294007
where:
bonds (distance) C4'-P energy: -26.428
bonds (distance) P-C4' energy: -31.857
flat angles C4'-P-C4' energy: -39.254
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -57.411
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -491.901249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.901249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.375988 (E_RNA)
where:
Base-Base interactions energy: -331.197
where: short stacking energy: -136.976
Base-Backbone interact. energy: -2.898
local terms energy: -166.281071
where:
bonds (distance) C4'-P energy: -32.679
bonds (distance) P-C4' energy: -37.038
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -25.626
tors. eta vs tors. theta energy: -42.056
Dist. restrs. and SS energy: 8.475 (S_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: 452
Temperature: 1.100000
Total energy: -521.233323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.233323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.449167 (E_RNA)
where:
Base-Base interactions energy: -367.167
where: short stacking energy: -151.423
Base-Backbone interact. energy: -0.448
local terms energy: -163.665056
where:
bonds (distance) C4'-P energy: -30.769
bonds (distance) P-C4' energy: -34.709
flat angles C4'-P-C4' energy: -35.014
flat angles P-C4'-P energy: -18.203
tors. eta vs tors. theta energy: -44.970
Dist. restrs. and SS energy: 7.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.831 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -463.187915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.187915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.625928 (E_RNA)
where:
Base-Base interactions energy: -313.473
where: short stacking energy: -142.563
Base-Backbone interact. energy: -0.180
local terms energy: -154.973654
where:
bonds (distance) C4'-P energy: -27.274
bonds (distance) P-C4' energy: -30.987
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -43.426
Dist. restrs. and SS energy: 5.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -401.383987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.383987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.796893 (E_RNA)
where:
Base-Base interactions energy: -265.594
where: short stacking energy: -118.428
Base-Backbone interact. energy: -0.703
local terms energy: -140.499091
where:
bonds (distance) C4'-P energy: -22.457
bonds (distance) P-C4' energy: -35.055
flat angles C4'-P-C4' energy: -29.466
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -32.421
Dist. restrs. and SS energy: 5.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -313.116137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.116137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.673600 (E_RNA)
where:
Base-Base interactions energy: -198.674
where: short stacking energy: -99.864
Base-Backbone interact. energy: -0.488
local terms energy: -120.511987
where:
bonds (distance) C4'-P energy: -32.115
bonds (distance) P-C4' energy: -28.086
flat angles C4'-P-C4' energy: -26.987
flat angles P-C4'-P energy: -10.283
tors. eta vs tors. theta energy: -23.041
Dist. restrs. and SS energy: 6.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -342.236932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.236932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.991308 (E_RNA)
where:
Base-Base interactions energy: -227.494
where: short stacking energy: -98.792
Base-Backbone interact. energy: 0.699
local terms energy: -122.195886
where:
bonds (distance) C4'-P energy: -22.096
bonds (distance) P-C4' energy: -33.221
flat angles C4'-P-C4' energy: -25.214
flat angles P-C4'-P energy: -9.665
tors. eta vs tors. theta energy: -32.000
Dist. restrs. and SS energy: 6.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -191.942534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.942534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.766459 (E_RNA)
where:
Base-Base interactions energy: -100.698
where: short stacking energy: -37.734
Base-Backbone interact. energy: -1.095
local terms energy: -96.973307
where:
bonds (distance) C4'-P energy: -24.941
bonds (distance) P-C4' energy: -31.761
flat angles C4'-P-C4' energy: -25.095
flat angles P-C4'-P energy: -15.919
tors. eta vs tors. theta energy: 0.743
Dist. restrs. and SS energy: 6.824 (S_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: 453
Temperature: 0.900000
Total energy: -577.429194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.429194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.346169 (E_RNA)
where:
Base-Base interactions energy: -400.335
where: short stacking energy: -183.303
Base-Backbone interact. energy: -0.167
local terms energy: -182.844226
where:
bonds (distance) C4'-P energy: -33.596
bonds (distance) P-C4' energy: -33.852
flat angles C4'-P-C4' energy: -27.071
flat angles P-C4'-P energy: -29.651
tors. eta vs tors. theta energy: -58.675
Dist. restrs. and SS energy: 5.917 (S_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: 453
Temperature: 0.950000
Total energy: -562.331857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.331857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.496372 (E_RNA)
where:
Base-Base interactions energy: -390.778
where: short stacking energy: -171.132
Base-Backbone interact. energy: -0.261
local terms energy: -180.607649
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -33.238
flat angles C4'-P-C4' energy: -39.746
flat angles P-C4'-P energy: -21.839
tors. eta vs tors. theta energy: -55.086
Dist. restrs. and SS energy: 7.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -549.400252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.400252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.776246 (E_RNA)
where:
Base-Base interactions energy: -376.010
where: short stacking energy: -160.318
Base-Backbone interact. energy: 0.427
local terms energy: -180.111369
where:
bonds (distance) C4'-P energy: -33.909
bonds (distance) P-C4' energy: -35.497
flat angles C4'-P-C4' energy: -35.029
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -53.080
Dist. restrs. and SS energy: 5.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -535.147460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.147460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.697938 (E_RNA)
where:
Base-Base interactions energy: -370.181
where: short stacking energy: -172.997
Base-Backbone interact. energy: -0.117
local terms energy: -171.400006
where:
bonds (distance) C4'-P energy: -33.311
bonds (distance) P-C4' energy: -23.961
flat angles C4'-P-C4' energy: -38.735
flat angles P-C4'-P energy: -21.877
tors. eta vs tors. theta energy: -53.516
Dist. restrs. and SS energy: 6.550 (S_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: 453
Temperature: 1.100000
Total energy: -484.704281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.704281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.358048 (E_RNA)
where:
Base-Base interactions energy: -346.995
where: short stacking energy: -146.990
Base-Backbone interact. energy: -0.358
local terms energy: -145.005369
where:
bonds (distance) C4'-P energy: -14.690
bonds (distance) P-C4' energy: -38.384
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -40.471
Dist. restrs. and SS energy: 7.654 (S_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: 453
Temperature: 1.150000
Total energy: -495.340951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.340951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.278689 (E_RNA)
where:
Base-Base interactions energy: -329.560
where: short stacking energy: -142.077
Base-Backbone interact. energy: -0.045
local terms energy: -171.674171
where:
bonds (distance) C4'-P energy: -27.398
bonds (distance) P-C4' energy: -35.707
flat angles C4'-P-C4' energy: -36.148
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -48.092
Dist. restrs. and SS energy: 5.938 (S_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: 453
Temperature: 1.200000
Total energy: -422.118497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.118497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.765263 (E_RNA)
where:
Base-Base interactions energy: -301.665
where: short stacking energy: -137.871
Base-Backbone interact. energy: -0.017
local terms energy: -125.302372
where:
bonds (distance) C4'-P energy: -14.420
bonds (distance) P-C4' energy: -19.860
flat angles C4'-P-C4' energy: -32.497
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -36.951
Dist. restrs. and SS energy: 4.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -323.715394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.715394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.273087 (E_RNA)
where:
Base-Base interactions energy: -207.918
where: short stacking energy: -100.091
Base-Backbone interact. energy: 1.809
local terms energy: -125.163176
where:
bonds (distance) C4'-P energy: -19.559
bonds (distance) P-C4' energy: -31.706
flat angles C4'-P-C4' energy: -26.608
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -24.592
Dist. restrs. and SS energy: 7.558 (S_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: 453
Temperature: 1.300000
Total energy: -353.674958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.674958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.595039 (E_RNA)
where:
Base-Base interactions energy: -235.572
where: short stacking energy: -82.628
Base-Backbone interact. energy: -0.412
local terms energy: -124.611478
where:
bonds (distance) C4'-P energy: -34.979
bonds (distance) P-C4' energy: -33.396
flat angles C4'-P-C4' energy: -25.619
flat angles P-C4'-P energy: -14.035
tors. eta vs tors. theta energy: -16.583
Dist. restrs. and SS energy: 6.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -213.405783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.405783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.659572 (E_RNA)
where:
Base-Base interactions energy: -133.972
where: short stacking energy: -57.541
Base-Backbone interact. energy: -0.356
local terms energy: -84.331406
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -21.258
flat angles C4'-P-C4' energy: -22.696
flat angles P-C4'-P energy: -7.964
tors. eta vs tors. theta energy: -7.374
Dist. restrs. and SS energy: 5.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -582.645203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.645203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.167008 (E_RNA)
where:
Base-Base interactions energy: -402.560
where: short stacking energy: -178.756
Base-Backbone interact. energy: -0.128
local terms energy: -185.479145
where:
bonds (distance) C4'-P energy: -31.889
bonds (distance) P-C4' energy: -38.290
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -25.267
tors. eta vs tors. theta energy: -57.608
Dist. restrs. and SS energy: 5.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -562.741242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.741242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.293678 (E_RNA)
where:
Base-Base interactions energy: -379.526
where: short stacking energy: -167.909
Base-Backbone interact. energy: -0.117
local terms energy: -188.650805
where:
bonds (distance) C4'-P energy: -30.290
bonds (distance) P-C4' energy: -36.644
flat angles C4'-P-C4' energy: -40.479
flat angles P-C4'-P energy: -29.820
tors. eta vs tors. theta energy: -51.419
Dist. restrs. and SS energy: 5.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -535.276145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.276145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.670230 (E_RNA)
where:
Base-Base interactions energy: -366.829
where: short stacking energy: -165.530
Base-Backbone interact. energy: -0.529
local terms energy: -173.341114
where:
bonds (distance) C4'-P energy: -35.345
bonds (distance) P-C4' energy: -25.414
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -55.631
Dist. restrs. and SS energy: 5.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -538.302619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.302619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.521043 (E_RNA)
where:
Base-Base interactions energy: -377.915
where: short stacking energy: -157.731
Base-Backbone interact. energy: 4.678
local terms energy: -171.341852
where:
bonds (distance) C4'-P energy: -33.075
bonds (distance) P-C4' energy: -25.502
flat angles C4'-P-C4' energy: -35.707
flat angles P-C4'-P energy: -25.800
tors. eta vs tors. theta energy: -51.258
Dist. restrs. and SS energy: 6.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -494.141334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.141334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.917930 (E_RNA)
where:
Base-Base interactions energy: -341.423
where: short stacking energy: -152.127
Base-Backbone interact. energy: -1.415
local terms energy: -157.079553
where:
bonds (distance) C4'-P energy: -26.039
bonds (distance) P-C4' energy: -29.632
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -19.471
tors. eta vs tors. theta energy: -48.884
Dist. restrs. and SS energy: 5.777 (S_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: 454
Temperature: 1.150000
Total energy: -466.249547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.249547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.353839 (E_RNA)
where:
Base-Base interactions energy: -321.167
where: short stacking energy: -136.352
Base-Backbone interact. energy: -0.277
local terms energy: -150.909581
where:
bonds (distance) C4'-P energy: -21.593
bonds (distance) P-C4' energy: -35.701
flat angles C4'-P-C4' energy: -36.656
flat angles P-C4'-P energy: -19.422
tors. eta vs tors. theta energy: -37.537
Dist. restrs. and SS energy: 6.104 (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: 454
Temperature: 1.200000
Total energy: -399.894866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.894866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.122234 (E_RNA)
where:
Base-Base interactions energy: -261.752
where: short stacking energy: -125.132
Base-Backbone interact. energy: -0.514
local terms energy: -142.856440
where:
bonds (distance) C4'-P energy: -26.674
bonds (distance) P-C4' energy: -28.199
flat angles C4'-P-C4' energy: -26.925
flat angles P-C4'-P energy: -24.393
tors. eta vs tors. theta energy: -36.665
Dist. restrs. and SS energy: 5.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -307.085305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.085305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.485182 (E_RNA)
where:
Base-Base interactions energy: -175.312
where: short stacking energy: -79.493
Base-Backbone interact. energy: -0.506
local terms energy: -137.667429
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -34.706
flat angles C4'-P-C4' energy: -34.371
flat angles P-C4'-P energy: -18.273
tors. eta vs tors. theta energy: -23.657
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -371.936571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.936571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.515105 (E_RNA)
where:
Base-Base interactions energy: -249.972
where: short stacking energy: -116.850
Base-Backbone interact. energy: -0.655
local terms energy: -127.888684
where:
bonds (distance) C4'-P energy: -23.471
bonds (distance) P-C4' energy: -25.949
flat angles C4'-P-C4' energy: -25.067
flat angles P-C4'-P energy: -18.982
tors. eta vs tors. theta energy: -34.420
Dist. restrs. and SS energy: 6.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -211.944942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.944942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.534376 (E_RNA)
where:
Base-Base interactions energy: -110.390
where: short stacking energy: -58.650
Base-Backbone interact. energy: -1.175
local terms energy: -107.968730
where:
bonds (distance) C4'-P energy: -24.300
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -27.076
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -4.068
Dist. restrs. and SS energy: 7.589 (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: 10
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -564.059608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.059608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.686117 (E_RNA)
where:
Base-Base interactions energy: -381.013
where: short stacking energy: -161.821
Base-Backbone interact. energy: -0.546
local terms energy: -188.127001
where:
bonds (distance) C4'-P energy: -30.648
bonds (distance) P-C4' energy: -37.204
flat angles C4'-P-C4' energy: -34.867
flat angles P-C4'-P energy: -29.868
tors. eta vs tors. theta energy: -55.540
Dist. restrs. and SS energy: 5.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -562.731952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.731952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.119199 (E_RNA)
where:
Base-Base interactions energy: -380.868
where: short stacking energy: -174.665
Base-Backbone interact. energy: -0.390
local terms energy: -188.527803
where:
bonds (distance) C4'-P energy: -31.500
bonds (distance) P-C4' energy: -35.264
flat angles C4'-P-C4' energy: -38.196
flat angles P-C4'-P energy: -30.333
tors. eta vs tors. theta energy: -53.235
Dist. restrs. and SS energy: 6.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -531.940799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.940799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.078308 (E_RNA)
where:
Base-Base interactions energy: -365.792
where: short stacking energy: -158.923
Base-Backbone interact. energy: -1.387
local terms energy: -169.905712
where:
bonds (distance) C4'-P energy: -30.514
bonds (distance) P-C4' energy: -27.026
flat angles C4'-P-C4' energy: -33.627
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -53.658
Dist. restrs. and SS energy: 5.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -535.182900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.182900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.108721 (E_RNA)
where:
Base-Base interactions energy: -363.890
where: short stacking energy: -158.666
Base-Backbone interact. energy: -0.451
local terms energy: -175.767166
where:
bonds (distance) C4'-P energy: -30.596
bonds (distance) P-C4' energy: -33.667
flat angles C4'-P-C4' energy: -35.554
flat angles P-C4'-P energy: -26.568
tors. eta vs tors. theta energy: -49.382
Dist. restrs. and SS energy: 4.926 (S_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: 455
Temperature: 1.100000
Total energy: -528.543501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.543501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.000596 (E_RNA)
where:
Base-Base interactions energy: -369.728
where: short stacking energy: -153.429
Base-Backbone interact. energy: -1.893
local terms energy: -162.379541
where:
bonds (distance) C4'-P energy: -28.242
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -36.327
flat angles P-C4'-P energy: -23.827
tors. eta vs tors. theta energy: -47.071
Dist. restrs. and SS energy: 5.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -458.905987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.905987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.518497 (E_RNA)
where:
Base-Base interactions energy: -309.434
where: short stacking energy: -129.900
Base-Backbone interact. energy: -0.775
local terms energy: -154.310048
where:
bonds (distance) C4'-P energy: -31.716
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -36.277
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -37.728
Dist. restrs. and SS energy: 5.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -406.033675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.033675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.313148 (E_RNA)
where:
Base-Base interactions energy: -274.239
where: short stacking energy: -128.424
Base-Backbone interact. energy: -0.320
local terms energy: -135.754602
where:
bonds (distance) C4'-P energy: -23.790
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -35.719
flat angles P-C4'-P energy: -14.009
tors. eta vs tors. theta energy: -36.019
Dist. restrs. and SS energy: 4.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -401.436199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.436199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.353812 (E_RNA)
where:
Base-Base interactions energy: -252.761
where: short stacking energy: -112.877
Base-Backbone interact. energy: -0.449
local terms energy: -154.144483
where:
bonds (distance) C4'-P energy: -30.619
bonds (distance) P-C4' energy: -32.169
flat angles C4'-P-C4' energy: -37.987
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -29.948
Dist. restrs. and SS energy: 5.918 (S_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: 455
Temperature: 1.300000
Total energy: -316.306810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.306810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.859930 (E_RNA)
where:
Base-Base interactions energy: -202.380
where: short stacking energy: -75.937
Base-Backbone interact. energy: -1.793
local terms energy: -118.686960
where:
bonds (distance) C4'-P energy: -32.525
bonds (distance) P-C4' energy: -34.602
flat angles C4'-P-C4' energy: -29.031
flat angles P-C4'-P energy: -11.775
tors. eta vs tors. theta energy: -10.754
Dist. restrs. and SS energy: 6.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -220.114381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.114381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.259831 (E_RNA)
where:
Base-Base interactions energy: -115.553
where: short stacking energy: -54.407
Base-Backbone interact. energy: -0.578
local terms energy: -112.128111
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -38.404
flat angles C4'-P-C4' energy: -29.880
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -4.315
Dist. restrs. and SS energy: 8.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -579.530386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.530386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.369806 (E_RNA)
where:
Base-Base interactions energy: -391.971
where: short stacking energy: -153.921
Base-Backbone interact. energy: -0.618
local terms energy: -191.781258
where:
bonds (distance) C4'-P energy: -33.636
bonds (distance) P-C4' energy: -37.979
flat angles C4'-P-C4' energy: -37.434
flat angles P-C4'-P energy: -28.425
tors. eta vs tors. theta energy: -54.308
Dist. restrs. and SS energy: 4.839 (S_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: 456
Temperature: 0.950000
Total energy: -557.944971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.944971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.514487 (E_RNA)
where:
Base-Base interactions energy: -376.713
where: short stacking energy: -175.338
Base-Backbone interact. energy: -0.160
local terms energy: -187.547224
where:
bonds (distance) C4'-P energy: -32.347
bonds (distance) P-C4' energy: -33.881
flat angles C4'-P-C4' energy: -35.483
flat angles P-C4'-P energy: -28.263
tors. eta vs tors. theta energy: -57.572
Dist. restrs. and SS energy: 5.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -536.004982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.004982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.962875 (E_RNA)
where:
Base-Base interactions energy: -372.491
where: short stacking energy: -160.072
Base-Backbone interact. energy: 0.186
local terms energy: -170.001994
where:
bonds (distance) C4'-P energy: -28.038
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -37.360
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -50.676
Dist. restrs. and SS energy: 5.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -534.168558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.168558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.662057 (E_RNA)
where:
Base-Base interactions energy: -376.785
where: short stacking energy: -153.342
Base-Backbone interact. energy: 2.900
local terms energy: -166.776549
where:
bonds (distance) C4'-P energy: -21.972
bonds (distance) P-C4' energy: -35.637
flat angles C4'-P-C4' energy: -35.838
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -48.328
Dist. restrs. and SS energy: 6.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -525.581680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.581680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.490406 (E_RNA)
where:
Base-Base interactions energy: -354.371
where: short stacking energy: -149.443
Base-Backbone interact. energy: 0.722
local terms energy: -176.841090
where:
bonds (distance) C4'-P energy: -23.483
bonds (distance) P-C4' energy: -38.715
flat angles C4'-P-C4' energy: -33.505
flat angles P-C4'-P energy: -26.670
tors. eta vs tors. theta energy: -54.468
Dist. restrs. and SS energy: 4.909 (S_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: 456
Temperature: 1.150000
Total energy: -415.094161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.094161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.723857 (E_RNA)
where:
Base-Base interactions energy: -285.676
where: short stacking energy: -117.890
Base-Backbone interact. energy: -0.206
local terms energy: -136.376200
where:
bonds (distance) C4'-P energy: -31.141
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -27.369
flat angles P-C4'-P energy: -21.423
tors. eta vs tors. theta energy: -28.764
Dist. restrs. and SS energy: 5.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -411.206174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.206174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.482798 (E_RNA)
where:
Base-Base interactions energy: -282.511
where: short stacking energy: -133.199
Base-Backbone interact. energy: -0.338
local terms energy: -135.633543
where:
bonds (distance) C4'-P energy: -16.082
bonds (distance) P-C4' energy: -32.980
flat angles C4'-P-C4' energy: -36.166
flat angles P-C4'-P energy: -15.540
tors. eta vs tors. theta energy: -34.865
Dist. restrs. and SS energy: 7.277 (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: 1
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -401.487173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.487173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.165721 (E_RNA)
where:
Base-Base interactions energy: -264.540
where: short stacking energy: -124.167
Base-Backbone interact. energy: 0.807
local terms energy: -143.432668
where:
bonds (distance) C4'-P energy: -21.869
bonds (distance) P-C4' energy: -36.717
flat angles C4'-P-C4' energy: -34.976
flat angles P-C4'-P energy: -16.644
tors. eta vs tors. theta energy: -33.226
Dist. restrs. and SS energy: 5.679 (S_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: 456
Temperature: 1.300000
Total energy: -239.792937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.792937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.044959 (E_RNA)
where:
Base-Base interactions energy: -131.189
where: short stacking energy: -62.251
Base-Backbone interact. energy: 0.548
local terms energy: -115.404539
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -34.444
flat angles C4'-P-C4' energy: -24.500
flat angles P-C4'-P energy: -17.302
tors. eta vs tors. theta energy: -10.408
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -282.516177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.516177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.472646 (E_RNA)
where:
Base-Base interactions energy: -173.206
where: short stacking energy: -84.575
Base-Backbone interact. energy: -0.397
local terms energy: -115.869347
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -18.010
flat angles C4'-P-C4' energy: -32.348
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -19.246
Dist. restrs. and SS energy: 6.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -578.343819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.343819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.821570 (E_RNA)
where:
Base-Base interactions energy: -392.718
where: short stacking energy: -177.053
Base-Backbone interact. energy: -0.006
local terms energy: -191.096870
where:
bonds (distance) C4'-P energy: -29.051
bonds (distance) P-C4' energy: -32.494
flat angles C4'-P-C4' energy: -40.867
flat angles P-C4'-P energy: -28.894
tors. eta vs tors. theta energy: -59.790
Dist. restrs. and SS energy: 5.478 (S_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: 457
Temperature: 0.950000
Total energy: -546.225444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.225444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.757539 (E_RNA)
where:
Base-Base interactions energy: -376.363
where: short stacking energy: -169.070
Base-Backbone interact. energy: -0.660
local terms energy: -177.945309
where:
bonds (distance) C4'-P energy: -29.785
bonds (distance) P-C4' energy: -36.881
flat angles C4'-P-C4' energy: -35.432
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -52.508
Dist. restrs. and SS energy: 5.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.211 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -559.647650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.647650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.750807 (E_RNA)
where:
Base-Base interactions energy: -384.856
where: short stacking energy: -163.404
Base-Backbone interact. energy: -1.692
local terms energy: -180.312291
where:
bonds (distance) C4'-P energy: -29.681
bonds (distance) P-C4' energy: -37.754
flat angles C4'-P-C4' energy: -33.095
flat angles P-C4'-P energy: -28.923
tors. eta vs tors. theta energy: -50.859
Dist. restrs. and SS energy: 7.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -539.616574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.616574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.845745 (E_RNA)
where:
Base-Base interactions energy: -372.914
where: short stacking energy: -164.440
Base-Backbone interact. energy: 1.509
local terms energy: -173.440544
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -35.639
flat angles C4'-P-C4' energy: -36.658
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -55.326
Dist. restrs. and SS energy: 5.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -499.242459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.242459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.325696 (E_RNA)
where:
Base-Base interactions energy: -351.990
where: short stacking energy: -143.659
Base-Backbone interact. energy: -0.348
local terms energy: -152.987201
where:
bonds (distance) C4'-P energy: -28.914
bonds (distance) P-C4' energy: -23.342
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -46.115
Dist. restrs. and SS energy: 6.083 (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: 9
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -415.562027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.562027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.019186 (E_RNA)
where:
Base-Base interactions energy: -269.081
where: short stacking energy: -124.281
Base-Backbone interact. energy: -0.993
local terms energy: -152.945322
where:
bonds (distance) C4'-P energy: -29.099
bonds (distance) P-C4' energy: -35.637
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -23.799
tors. eta vs tors. theta energy: -35.963
Dist. restrs. and SS energy: 7.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -406.342575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.342575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.945932 (E_RNA)
where:
Base-Base interactions energy: -269.391
where: short stacking energy: -124.774
Base-Backbone interact. energy: -0.026
local terms energy: -145.528931
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -39.006
flat angles C4'-P-C4' energy: -31.874
flat angles P-C4'-P energy: -18.798
tors. eta vs tors. theta energy: -35.461
Dist. restrs. and SS energy: 8.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -385.692829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.692829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.137801 (E_RNA)
where:
Base-Base interactions energy: -246.750
where: short stacking energy: -108.987
Base-Backbone interact. energy: -1.079
local terms energy: -144.308826
where:
bonds (distance) C4'-P energy: -35.605
bonds (distance) P-C4' energy: -32.958
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -14.169
tors. eta vs tors. theta energy: -30.202
Dist. restrs. and SS energy: 6.445 (S_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: 457
Temperature: 1.300000
Total energy: -259.579285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.579285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.287681 (E_RNA)
where:
Base-Base interactions energy: -168.029
where: short stacking energy: -81.120
Base-Backbone interact. energy: -0.890
local terms energy: -96.673890
where:
bonds (distance) C4'-P energy: -13.414
bonds (distance) P-C4' energy: -28.882
flat angles C4'-P-C4' energy: -33.205
flat angles P-C4'-P energy: -12.208
tors. eta vs tors. theta energy: -8.966
Dist. restrs. and SS energy: 5.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -270.651292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.651292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.597717 (E_RNA)
where:
Base-Base interactions energy: -164.371
where: short stacking energy: -74.963
Base-Backbone interact. energy: -0.737
local terms energy: -110.489783
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -22.615
flat angles C4'-P-C4' energy: -27.451
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -12.898
Dist. restrs. and SS energy: 4.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -573.824766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.824766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.587460 (E_RNA)
where:
Base-Base interactions energy: -395.325
where: short stacking energy: -177.590
Base-Backbone interact. energy: -0.339
local terms energy: -183.924047
where:
bonds (distance) C4'-P energy: -32.695
bonds (distance) P-C4' energy: -29.589
flat angles C4'-P-C4' energy: -37.207
flat angles P-C4'-P energy: -27.920
tors. eta vs tors. theta energy: -56.513
Dist. restrs. and SS energy: 5.763 (S_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: 458
Temperature: 0.950000
Total energy: -543.562345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.562345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.403346 (E_RNA)
where:
Base-Base interactions energy: -369.834
where: short stacking energy: -159.759
Base-Backbone interact. energy: -0.622
local terms energy: -177.947950
where:
bonds (distance) C4'-P energy: -27.529
bonds (distance) P-C4' energy: -32.014
flat angles C4'-P-C4' energy: -40.180
flat angles P-C4'-P energy: -27.944
tors. eta vs tors. theta energy: -50.281
Dist. restrs. and SS energy: 4.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -554.714027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.714027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.266530 (E_RNA)
where:
Base-Base interactions energy: -384.047
where: short stacking energy: -162.698
Base-Backbone interact. energy: -0.309
local terms energy: -175.910257
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -37.423
flat angles C4'-P-C4' energy: -37.950
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -48.952
Dist. restrs. and SS energy: 5.553 (S_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: 458
Temperature: 1.050000
Total energy: -531.163906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.163906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.801203 (E_RNA)
where:
Base-Base interactions energy: -369.739
where: short stacking energy: -157.564
Base-Backbone interact. energy: -0.651
local terms energy: -167.497234
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -30.715
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -53.314
Dist. restrs. and SS energy: 5.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -497.436522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.436522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.862568 (E_RNA)
where:
Base-Base interactions energy: -330.295
where: short stacking energy: -147.024
Base-Backbone interact. energy: -0.681
local terms energy: -173.886227
where:
bonds (distance) C4'-P energy: -40.033
bonds (distance) P-C4' energy: -29.047
flat angles C4'-P-C4' energy: -34.181
flat angles P-C4'-P energy: -22.335
tors. eta vs tors. theta energy: -48.290
Dist. restrs. and SS energy: 7.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -435.824811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.824811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.448180 (E_RNA)
where:
Base-Base interactions energy: -284.473
where: short stacking energy: -129.043
Base-Backbone interact. energy: -0.149
local terms energy: -157.825990
where:
bonds (distance) C4'-P energy: -33.331
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -32.662
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -38.969
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -419.391116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.391116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.511997 (E_RNA)
where:
Base-Base interactions energy: -285.768
where: short stacking energy: -138.530
Base-Backbone interact. energy: -0.023
local terms energy: -139.720798
where:
bonds (distance) C4'-P energy: -19.632
bonds (distance) P-C4' energy: -30.804
flat angles C4'-P-C4' energy: -28.816
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -39.069
Dist. restrs. and SS energy: 6.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -355.079315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.079315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.246255 (E_RNA)
where:
Base-Base interactions energy: -245.974
where: short stacking energy: -107.535
Base-Backbone interact. energy: -1.357
local terms energy: -114.916106
where:
bonds (distance) C4'-P energy: -26.213
bonds (distance) P-C4' energy: -25.500
flat angles C4'-P-C4' energy: -19.425
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -28.065
Dist. restrs. and SS energy: 7.167 (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: 3
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -292.797625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.797625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.684869 (E_RNA)
where:
Base-Base interactions energy: -181.720
where: short stacking energy: -99.667
Base-Backbone interact. energy: -0.778
local terms energy: -116.186667
where:
bonds (distance) C4'-P energy: -28.049
bonds (distance) P-C4' energy: -38.142
flat angles C4'-P-C4' energy: -18.796
flat angles P-C4'-P energy: -13.872
tors. eta vs tors. theta energy: -17.328
Dist. restrs. and SS energy: 5.887 (S_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: 458
Temperature: 1.350000
Total energy: -276.794459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.794459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.126458 (E_RNA)
where:
Base-Base interactions energy: -157.786
where: short stacking energy: -79.291
Base-Backbone interact. energy: -0.577
local terms energy: -124.763499
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -20.812
flat angles C4'-P-C4' energy: -29.348
flat angles P-C4'-P energy: -26.639
tors. eta vs tors. theta energy: -18.584
Dist. restrs. and SS energy: 6.332 (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: 10
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -583.813206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.813206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.788003 (E_RNA)
where:
Base-Base interactions energy: -402.276
where: short stacking energy: -174.021
Base-Backbone interact. energy: -0.022
local terms energy: -187.489509
where:
bonds (distance) C4'-P energy: -33.890
bonds (distance) P-C4' energy: -31.776
flat angles C4'-P-C4' energy: -39.903
flat angles P-C4'-P energy: -25.815
tors. eta vs tors. theta energy: -56.106
Dist. restrs. and SS energy: 5.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -566.111223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.111223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.938831 (E_RNA)
where:
Base-Base interactions energy: -384.909
where: short stacking energy: -182.570
Base-Backbone interact. energy: -0.075
local terms energy: -187.954946
where:
bonds (distance) C4'-P energy: -33.515
bonds (distance) P-C4' energy: -38.031
flat angles C4'-P-C4' energy: -39.698
flat angles P-C4'-P energy: -23.307
tors. eta vs tors. theta energy: -53.404
Dist. restrs. and SS energy: 6.828 (S_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: 459
Temperature: 1.000000
Total energy: -531.368936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.368936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.873403 (E_RNA)
where:
Base-Base interactions energy: -381.801
where: short stacking energy: -162.303
Base-Backbone interact. energy: 0.388
local terms energy: -155.459884
where:
bonds (distance) C4'-P energy: -23.421
bonds (distance) P-C4' energy: -31.575
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -48.845
Dist. restrs. and SS energy: 5.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -522.016051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.016051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.387427 (E_RNA)
where:
Base-Base interactions energy: -346.189
where: short stacking energy: -158.654
Base-Backbone interact. energy: -0.184
local terms energy: -181.015011
where:
bonds (distance) C4'-P energy: -31.484
bonds (distance) P-C4' energy: -33.418
flat angles C4'-P-C4' energy: -38.233
flat angles P-C4'-P energy: -26.445
tors. eta vs tors. theta energy: -51.435
Dist. restrs. and SS energy: 5.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -523.396609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.396609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.559342 (E_RNA)
where:
Base-Base interactions energy: -375.012
where: short stacking energy: -154.623
Base-Backbone interact. energy: 0.105
local terms energy: -154.913692
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -32.720
flat angles C4'-P-C4' energy: -25.135
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -47.222
Dist. restrs. and SS energy: 6.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -446.459887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.459887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.189966 (E_RNA)
where:
Base-Base interactions energy: -293.132
where: short stacking energy: -135.031
Base-Backbone interact. energy: -1.333
local terms energy: -157.724460
where:
bonds (distance) C4'-P energy: -29.258
bonds (distance) P-C4' energy: -35.894
flat angles C4'-P-C4' energy: -32.040
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -36.581
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -385.173783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.173783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.184701 (E_RNA)
where:
Base-Base interactions energy: -265.133
where: short stacking energy: -120.991
Base-Backbone interact. energy: -0.276
local terms energy: -126.775049
where:
bonds (distance) C4'-P energy: -30.752
bonds (distance) P-C4' energy: -27.564
flat angles C4'-P-C4' energy: -23.134
flat angles P-C4'-P energy: -11.335
tors. eta vs tors. theta energy: -33.990
Dist. restrs. and SS energy: 7.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -349.031245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.031245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.241727 (E_RNA)
where:
Base-Base interactions energy: -235.146
where: short stacking energy: -97.150
Base-Backbone interact. energy: -0.280
local terms energy: -124.728957
where:
bonds (distance) C4'-P energy: -27.676
bonds (distance) P-C4' energy: -33.383
flat angles C4'-P-C4' energy: -29.239
flat angles P-C4'-P energy: -15.749
tors. eta vs tors. theta energy: -18.681
Dist. restrs. and SS energy: 10.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -279.359177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.359177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.913376 (E_RNA)
where:
Base-Base interactions energy: -165.724
where: short stacking energy: -81.905
Base-Backbone interact. energy: -0.460
local terms energy: -118.729608
where:
bonds (distance) C4'-P energy: -25.422
bonds (distance) P-C4' energy: -33.068
flat angles C4'-P-C4' energy: -28.416
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -10.414
Dist. restrs. and SS energy: 5.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -285.160134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.160134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.480013 (E_RNA)
where:
Base-Base interactions energy: -164.779
where: short stacking energy: -84.038
Base-Backbone interact. energy: 2.893
local terms energy: -128.593650
where:
bonds (distance) C4'-P energy: -33.542
bonds (distance) P-C4' energy: -34.611
flat angles C4'-P-C4' energy: -29.953
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: -16.531
Dist. restrs. and SS energy: 5.320 (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: 460
Temperature: 0.900000
Total energy: -584.027246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.027246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.145012 (E_RNA)
where:
Base-Base interactions energy: -411.323
where: short stacking energy: -186.492
Base-Backbone interact. energy: -0.600
local terms energy: -178.221569
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -37.049
flat angles C4'-P-C4' energy: -29.684
flat angles P-C4'-P energy: -31.147
tors. eta vs tors. theta energy: -51.687
Dist. restrs. and SS energy: 6.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -576.213735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.213735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.036579 (E_RNA)
where:
Base-Base interactions energy: -393.803
where: short stacking energy: -176.150
Base-Backbone interact. energy: -0.223
local terms energy: -187.010195
where:
bonds (distance) C4'-P energy: -30.963
bonds (distance) P-C4' energy: -32.859
flat angles C4'-P-C4' energy: -40.406
flat angles P-C4'-P energy: -26.461
tors. eta vs tors. theta energy: -56.321
Dist. restrs. and SS energy: 4.823 (S_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: 460
Temperature: 1.000000
Total energy: -518.986511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.986511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.630237 (E_RNA)
where:
Base-Base interactions energy: -367.914
where: short stacking energy: -155.326
Base-Backbone interact. energy: -1.039
local terms energy: -157.146497
where:
bonds (distance) C4'-P energy: -25.347
bonds (distance) P-C4' energy: -30.532
flat angles C4'-P-C4' energy: -37.053
flat angles P-C4'-P energy: -15.161
tors. eta vs tors. theta energy: -49.053
Dist. restrs. and SS energy: 5.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -516.239789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.239789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.828933 (E_RNA)
where:
Base-Base interactions energy: -358.576
where: short stacking energy: -163.363
Base-Backbone interact. energy: -0.169
local terms energy: -164.084002
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -30.657
flat angles C4'-P-C4' energy: -35.514
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -49.803
Dist. restrs. and SS energy: 6.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -514.844385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.844385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.249511 (E_RNA)
where:
Base-Base interactions energy: -356.284
where: short stacking energy: -152.403
Base-Backbone interact. energy: -0.187
local terms energy: -163.778159
where:
bonds (distance) C4'-P energy: -32.799
bonds (distance) P-C4' energy: -28.243
flat angles C4'-P-C4' energy: -33.322
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -46.775
Dist. restrs. and SS energy: 5.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -456.204776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.204776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.718335 (E_RNA)
where:
Base-Base interactions energy: -294.266
where: short stacking energy: -129.844
Base-Backbone interact. energy: -1.338
local terms energy: -166.114421
where:
bonds (distance) C4'-P energy: -32.793
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -35.788
flat angles P-C4'-P energy: -28.071
tors. eta vs tors. theta energy: -41.277
Dist. restrs. and SS energy: 5.514 (S_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: 460
Temperature: 1.200000
Total energy: -394.296631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.296631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.440078 (E_RNA)
where:
Base-Base interactions energy: -268.449
where: short stacking energy: -109.418
Base-Backbone interact. energy: -0.430
local terms energy: -130.560985
where:
bonds (distance) C4'-P energy: -21.103
bonds (distance) P-C4' energy: -29.916
flat angles C4'-P-C4' energy: -31.907
flat angles P-C4'-P energy: -18.014
tors. eta vs tors. theta energy: -29.622
Dist. restrs. and SS energy: 5.143 (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: 9
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -371.061120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.061120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.590770 (E_RNA)
where:
Base-Base interactions energy: -239.667
where: short stacking energy: -111.174
Base-Backbone interact. energy: 0.724
local terms energy: -138.647876
where:
bonds (distance) C4'-P energy: -32.492
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -26.523
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -30.537
Dist. restrs. and SS energy: 6.530 (S_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: 460
Temperature: 1.300000
Total energy: -298.903237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.903237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.071328 (E_RNA)
where:
Base-Base interactions energy: -174.796
where: short stacking energy: -77.968
Base-Backbone interact. energy: -0.818
local terms energy: -128.457102
where:
bonds (distance) C4'-P energy: -29.912
bonds (distance) P-C4' energy: -37.080
flat angles C4'-P-C4' energy: -27.521
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -13.580
Dist. restrs. and SS energy: 5.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -244.158158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.158158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.582512 (E_RNA)
where:
Base-Base interactions energy: -132.492
where: short stacking energy: -68.586
Base-Backbone interact. energy: -0.243
local terms energy: -116.847320
where:
bonds (distance) C4'-P energy: -34.122
bonds (distance) P-C4' energy: -33.375
flat angles C4'-P-C4' energy: -25.289
flat angles P-C4'-P energy: -20.639
tors. eta vs tors. theta energy: -3.422
Dist. restrs. and SS energy: 5.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -582.932061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.932061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.576683 (E_RNA)
where:
Base-Base interactions energy: -403.869
where: short stacking energy: -177.586
Base-Backbone interact. energy: -0.608
local terms energy: -185.099182
where:
bonds (distance) C4'-P energy: -32.131
bonds (distance) P-C4' energy: -34.259
flat angles C4'-P-C4' energy: -35.940
flat angles P-C4'-P energy: -27.397
tors. eta vs tors. theta energy: -55.373
Dist. restrs. and SS energy: 6.645 (S_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: 461
Temperature: 0.950000
Total energy: -568.661576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.661576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.724356 (E_RNA)
where:
Base-Base interactions energy: -386.143
where: short stacking energy: -172.991
Base-Backbone interact. energy: -0.478
local terms energy: -188.104219
where:
bonds (distance) C4'-P energy: -35.472
bonds (distance) P-C4' energy: -35.781
flat angles C4'-P-C4' energy: -39.372
flat angles P-C4'-P energy: -25.376
tors. eta vs tors. theta energy: -52.103
Dist. restrs. and SS energy: 6.063 (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: 7
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -514.552571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.552571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.683969 (E_RNA)
where:
Base-Base interactions energy: -347.568
where: short stacking energy: -151.617
Base-Backbone interact. energy: -0.015
local terms energy: -173.313093
where:
bonds (distance) C4'-P energy: -34.496
bonds (distance) P-C4' energy: -37.138
flat angles C4'-P-C4' energy: -38.299
flat angles P-C4'-P energy: -14.470
tors. eta vs tors. theta energy: -48.910
Dist. restrs. and SS energy: 6.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -516.586555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.586555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.817209 (E_RNA)
where:
Base-Base interactions energy: -348.488
where: short stacking energy: -149.397
Base-Backbone interact. energy: -0.072
local terms energy: -175.257134
where:
bonds (distance) C4'-P energy: -36.180
bonds (distance) P-C4' energy: -33.309
flat angles C4'-P-C4' energy: -36.037
flat angles P-C4'-P energy: -22.706
tors. eta vs tors. theta energy: -47.025
Dist. restrs. and SS energy: 7.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -499.003086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.003086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.005207 (E_RNA)
where:
Base-Base interactions energy: -343.138
where: short stacking energy: -147.667
Base-Backbone interact. energy: -0.712
local terms energy: -161.155269
where:
bonds (distance) C4'-P energy: -28.976
bonds (distance) P-C4' energy: -27.356
flat angles C4'-P-C4' energy: -37.538
flat angles P-C4'-P energy: -21.571
tors. eta vs tors. theta energy: -45.714
Dist. restrs. and SS energy: 6.002 (S_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: 461
Temperature: 1.150000
Total energy: -394.134212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.134212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.095926 (E_RNA)
where:
Base-Base interactions energy: -258.455
where: short stacking energy: -116.128
Base-Backbone interact. energy: -0.238
local terms energy: -142.403234
where:
bonds (distance) C4'-P energy: -22.395
bonds (distance) P-C4' energy: -40.226
flat angles C4'-P-C4' energy: -27.274
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -29.542
Dist. restrs. and SS energy: 6.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -444.899871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.899871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.688108 (E_RNA)
where:
Base-Base interactions energy: -291.762
where: short stacking energy: -122.540
Base-Backbone interact. energy: -0.713
local terms energy: -158.212367
where:
bonds (distance) C4'-P energy: -31.316
bonds (distance) P-C4' energy: -30.138
flat angles C4'-P-C4' energy: -35.392
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -39.459
Dist. restrs. and SS energy: 5.788 (S_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: 461
Temperature: 1.250000
Total energy: -393.297881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.297881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.269538 (E_RNA)
where:
Base-Base interactions energy: -257.159
where: short stacking energy: -117.717
Base-Backbone interact. energy: -0.838
local terms energy: -140.926588
where:
bonds (distance) C4'-P energy: -30.150
bonds (distance) P-C4' energy: -31.756
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -29.077
Dist. restrs. and SS energy: 4.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -282.002518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.002518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.794292 (E_RNA)
where:
Base-Base interactions energy: -173.785
where: short stacking energy: -79.022
Base-Backbone interact. energy: -0.502
local terms energy: -113.506663
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -17.260
tors. eta vs tors. theta energy: -12.872
Dist. restrs. and SS energy: 5.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -272.318312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.318312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.888653 (E_RNA)
where:
Base-Base interactions energy: -168.198
where: short stacking energy: -84.429
Base-Backbone interact. energy: -0.351
local terms energy: -110.340174
where:
bonds (distance) C4'-P energy: -18.331
bonds (distance) P-C4' energy: -30.408
flat angles C4'-P-C4' energy: -29.018
flat angles P-C4'-P energy: -24.920
tors. eta vs tors. theta energy: -7.664
Dist. restrs. and SS energy: 6.570 (S_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: 462
Temperature: 0.900000
Total energy: -556.070147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.070147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.471905 (E_RNA)
where:
Base-Base interactions energy: -391.816
where: short stacking energy: -150.470
Base-Backbone interact. energy: -1.124
local terms energy: -168.531733
where:
bonds (distance) C4'-P energy: -31.892
bonds (distance) P-C4' energy: -33.745
flat angles C4'-P-C4' energy: -30.013
flat angles P-C4'-P energy: -29.469
tors. eta vs tors. theta energy: -43.413
Dist. restrs. and SS energy: 5.402 (S_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: 462
Temperature: 0.950000
Total energy: -573.031849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.031849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.155768 (E_RNA)
where:
Base-Base interactions energy: -394.525
where: short stacking energy: -172.563
Base-Backbone interact. energy: -0.045
local terms energy: -184.586406
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -36.364
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -27.790
tors. eta vs tors. theta energy: -55.438
Dist. restrs. and SS energy: 6.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -532.660424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.660424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.740919 (E_RNA)
where:
Base-Base interactions energy: -371.178
where: short stacking energy: -166.448
Base-Backbone interact. energy: 1.482
local terms energy: -169.045026
where:
bonds (distance) C4'-P energy: -26.270
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -35.949
flat angles P-C4'-P energy: -25.605
tors. eta vs tors. theta energy: -53.004
Dist. restrs. and SS energy: 6.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -509.407841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.407841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.084020 (E_RNA)
where:
Base-Base interactions energy: -337.106
where: short stacking energy: -153.558
Base-Backbone interact. energy: 0.108
local terms energy: -179.086829
where:
bonds (distance) C4'-P energy: -30.963
bonds (distance) P-C4' energy: -32.509
flat angles C4'-P-C4' energy: -39.367
flat angles P-C4'-P energy: -24.467
tors. eta vs tors. theta energy: -51.781
Dist. restrs. and SS energy: 6.676 (S_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: 462
Temperature: 1.100000
Total energy: -492.054237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.054237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.953860 (E_RNA)
where:
Base-Base interactions energy: -339.348
where: short stacking energy: -150.958
Base-Backbone interact. energy: -0.100
local terms energy: -157.506341
where:
bonds (distance) C4'-P energy: -19.521
bonds (distance) P-C4' energy: -32.355
flat angles C4'-P-C4' energy: -33.680
flat angles P-C4'-P energy: -19.682
tors. eta vs tors. theta energy: -52.269
Dist. restrs. and SS energy: 4.900 (S_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: 462
Temperature: 1.150000
Total energy: -403.587300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.587300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.648250 (E_RNA)
where:
Base-Base interactions energy: -259.519
where: short stacking energy: -126.579
Base-Backbone interact. energy: -0.337
local terms energy: -149.792482
where:
bonds (distance) C4'-P energy: -31.655
bonds (distance) P-C4' energy: -28.922
flat angles C4'-P-C4' energy: -34.460
flat angles P-C4'-P energy: -18.638
tors. eta vs tors. theta energy: -36.118
Dist. restrs. and SS energy: 6.061 (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: 1
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -417.145386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.145386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.109874 (E_RNA)
where:
Base-Base interactions energy: -275.729
where: short stacking energy: -123.327
Base-Backbone interact. energy: -1.251
local terms energy: -145.130702
where:
bonds (distance) C4'-P energy: -17.618
bonds (distance) P-C4' energy: -37.937
flat angles C4'-P-C4' energy: -35.985
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -34.689
Dist. restrs. and SS energy: 4.964 (S_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: 462
Temperature: 1.250000
Total energy: -370.123293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.123293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.027002 (E_RNA)
where:
Base-Base interactions energy: -237.332
where: short stacking energy: -109.139
Base-Backbone interact. energy: -0.384
local terms energy: -138.310605
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -33.062
flat angles C4'-P-C4' energy: -22.611
flat angles P-C4'-P energy: -25.888
tors. eta vs tors. theta energy: -26.875
Dist. restrs. and SS energy: 5.904 (S_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: 462
Temperature: 1.300000
Total energy: -310.091710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.091710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.691894 (E_RNA)
where:
Base-Base interactions energy: -196.075
where: short stacking energy: -93.793
Base-Backbone interact. energy: 0.390
local terms energy: -120.006555
where:
bonds (distance) C4'-P energy: -30.678
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -26.509
flat angles P-C4'-P energy: -15.081
tors. eta vs tors. theta energy: -20.312
Dist. restrs. and SS energy: 5.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -280.924888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.924888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.387102 (E_RNA)
where:
Base-Base interactions energy: -175.957
where: short stacking energy: -90.947
Base-Backbone interact. energy: 0.625
local terms energy: -111.054639
where:
bonds (distance) C4'-P energy: -17.671
bonds (distance) P-C4' energy: -31.681
flat angles C4'-P-C4' energy: -24.920
flat angles P-C4'-P energy: -17.104
tors. eta vs tors. theta energy: -19.679
Dist. restrs. and SS energy: 5.462 (S_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: 463
Temperature: 0.900000
Total energy: -551.557276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.557276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.557965 (E_RNA)
where:
Base-Base interactions energy: -384.313
where: short stacking energy: -176.830
Base-Backbone interact. energy: 0.290
local terms energy: -173.535764
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -34.809
flat angles C4'-P-C4' energy: -36.578
flat angles P-C4'-P energy: -27.286
tors. eta vs tors. theta energy: -48.591
Dist. restrs. and SS energy: 6.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -569.727954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.727954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.960533 (E_RNA)
where:
Base-Base interactions energy: -389.783
where: short stacking energy: -181.594
Base-Backbone interact. energy: -0.004
local terms energy: -186.173490
where:
bonds (distance) C4'-P energy: -33.287
bonds (distance) P-C4' energy: -33.322
flat angles C4'-P-C4' energy: -40.096
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -59.166
Dist. restrs. and SS energy: 6.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -526.603465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.603465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.683809 (E_RNA)
where:
Base-Base interactions energy: -350.386
where: short stacking energy: -160.716
Base-Backbone interact. energy: -0.016
local terms energy: -182.281572
where:
bonds (distance) C4'-P energy: -33.169
bonds (distance) P-C4' energy: -33.029
flat angles C4'-P-C4' energy: -32.320
flat angles P-C4'-P energy: -31.395
tors. eta vs tors. theta energy: -52.368
Dist. restrs. and SS energy: 6.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -529.125916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.125916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.757046 (E_RNA)
where:
Base-Base interactions energy: -367.747
where: short stacking energy: -152.453
Base-Backbone interact. energy: -1.195
local terms energy: -166.082439
where:
bonds (distance) C4'-P energy: -25.702
bonds (distance) P-C4' energy: -35.514
flat angles C4'-P-C4' energy: -39.202
flat angles P-C4'-P energy: -16.180
tors. eta vs tors. theta energy: -49.485
Dist. restrs. and SS energy: 5.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -459.488732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.488732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.954767 (E_RNA)
where:
Base-Base interactions energy: -306.702
where: short stacking energy: -126.632
Base-Backbone interact. energy: 0.094
local terms energy: -159.346816
where:
bonds (distance) C4'-P energy: -31.638
bonds (distance) P-C4' energy: -33.025
flat angles C4'-P-C4' energy: -34.570
flat angles P-C4'-P energy: -23.112
tors. eta vs tors. theta energy: -37.001
Dist. restrs. and SS energy: 6.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -416.933463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.933463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.724644 (E_RNA)
where:
Base-Base interactions energy: -281.857
where: short stacking energy: -122.760
Base-Backbone interact. energy: -0.436
local terms energy: -139.431542
where:
bonds (distance) C4'-P energy: -31.362
bonds (distance) P-C4' energy: -32.921
flat angles C4'-P-C4' energy: -26.409
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -26.808
Dist. restrs. and SS energy: 4.791 (S_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: 463
Temperature: 1.200000
Total energy: -372.045277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.045277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.258387 (E_RNA)
where:
Base-Base interactions energy: -240.660
where: short stacking energy: -120.138
Base-Backbone interact. energy: -0.368
local terms energy: -138.230402
where:
bonds (distance) C4'-P energy: -22.667
bonds (distance) P-C4' energy: -32.349
flat angles C4'-P-C4' energy: -30.605
flat angles P-C4'-P energy: -19.869
tors. eta vs tors. theta energy: -32.741
Dist. restrs. and SS energy: 7.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -287.574881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.574881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.911218 (E_RNA)
where:
Base-Base interactions energy: -176.092
where: short stacking energy: -91.523
Base-Backbone interact. energy: -2.095
local terms energy: -114.724167
where:
bonds (distance) C4'-P energy: -22.576
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -12.326
tors. eta vs tors. theta energy: -19.362
Dist. restrs. and SS energy: 5.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -362.905878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.905878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.807449 (E_RNA)
where:
Base-Base interactions energy: -239.702
where: short stacking energy: -102.018
Base-Backbone interact. energy: -0.531
local terms energy: -129.575116
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -32.856
flat angles P-C4'-P energy: -12.569
tors. eta vs tors. theta energy: -32.191
Dist. restrs. and SS energy: 6.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -275.253655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.253655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.482940 (E_RNA)
where:
Base-Base interactions energy: -159.844
where: short stacking energy: -85.554
Base-Backbone interact. energy: -0.239
local terms energy: -119.399799
where:
bonds (distance) C4'-P energy: -26.022
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -25.579
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -19.810
Dist. restrs. and SS energy: 4.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -581.048880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.048880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.489660 (E_RNA)
where:
Base-Base interactions energy: -395.661
where: short stacking energy: -173.498
Base-Backbone interact. energy: -0.395
local terms energy: -190.433824
where:
bonds (distance) C4'-P energy: -32.085
bonds (distance) P-C4' energy: -34.098
flat angles C4'-P-C4' energy: -38.721
flat angles P-C4'-P energy: -29.765
tors. eta vs tors. theta energy: -55.765
Dist. restrs. and SS energy: 5.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -553.465700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.465700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.189472 (E_RNA)
where:
Base-Base interactions energy: -394.703
where: short stacking energy: -170.988
Base-Backbone interact. energy: -0.181
local terms energy: -165.305193
where:
bonds (distance) C4'-P energy: -32.913
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -26.781
tors. eta vs tors. theta energy: -47.469
Dist. restrs. and SS energy: 6.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -534.568057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.568057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.263834 (E_RNA)
where:
Base-Base interactions energy: -381.455
where: short stacking energy: -156.966
Base-Backbone interact. energy: -0.183
local terms energy: -159.016132
where:
bonds (distance) C4'-P energy: -27.558
bonds (distance) P-C4' energy: -25.014
flat angles C4'-P-C4' energy: -36.645
flat angles P-C4'-P energy: -19.228
tors. eta vs tors. theta energy: -50.570
Dist. restrs. and SS energy: 5.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -525.785934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.785934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.914864 (E_RNA)
where:
Base-Base interactions energy: -359.805
where: short stacking energy: -161.824
Base-Backbone interact. energy: -0.352
local terms energy: -171.758275
where:
bonds (distance) C4'-P energy: -27.646
bonds (distance) P-C4' energy: -38.782
flat angles C4'-P-C4' energy: -33.478
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -48.948
Dist. restrs. and SS energy: 6.129 (S_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: 464
Temperature: 1.100000
Total energy: -477.170487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.170487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.127818 (E_RNA)
where:
Base-Base interactions energy: -322.264
where: short stacking energy: -135.060
Base-Backbone interact. energy: -0.917
local terms energy: -158.946510
where:
bonds (distance) C4'-P energy: -26.506
bonds (distance) P-C4' energy: -38.003
flat angles C4'-P-C4' energy: -37.737
flat angles P-C4'-P energy: -17.534
tors. eta vs tors. theta energy: -39.167
Dist. restrs. and SS energy: 4.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -425.347906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.347906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.020900 (E_RNA)
where:
Base-Base interactions energy: -289.832
where: short stacking energy: -135.188
Base-Backbone interact. energy: -0.163
local terms energy: -142.025744
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -37.179
flat angles C4'-P-C4' energy: -32.407
flat angles P-C4'-P energy: -12.574
tors. eta vs tors. theta energy: -33.444
Dist. restrs. and SS energy: 6.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -302.805821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.805821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.727837 (E_RNA)
where:
Base-Base interactions energy: -191.426
where: short stacking energy: -94.976
Base-Backbone interact. energy: 0.279
local terms energy: -117.581432
where:
bonds (distance) C4'-P energy: -28.343
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -26.201
flat angles P-C4'-P energy: -7.519
tors. eta vs tors. theta energy: -27.119
Dist. restrs. and SS energy: 5.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -351.664516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.664516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.058863 (E_RNA)
where:
Base-Base interactions energy: -239.996
where: short stacking energy: -105.060
Base-Backbone interact. energy: -1.103
local terms energy: -118.959953
where:
bonds (distance) C4'-P energy: -19.201
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -34.016
flat angles P-C4'-P energy: -16.504
tors. eta vs tors. theta energy: -27.725
Dist. restrs. and SS energy: 8.394 (S_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: 464
Temperature: 1.300000
Total energy: -338.837963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.837963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.861251 (E_RNA)
where:
Base-Base interactions energy: -215.567
where: short stacking energy: -94.816
Base-Backbone interact. energy: -0.793
local terms energy: -129.676145
where:
bonds (distance) C4'-P energy: -34.319
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -27.607
flat angles P-C4'-P energy: -17.047
tors. eta vs tors. theta energy: -22.761
Dist. restrs. and SS energy: 7.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -275.537945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.537945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.253382 (E_RNA)
where:
Base-Base interactions energy: -165.985
where: short stacking energy: -93.843
Base-Backbone interact. energy: -0.209
local terms energy: -114.058745
where:
bonds (distance) C4'-P energy: -18.038
bonds (distance) P-C4' energy: -20.522
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -25.008
tors. eta vs tors. theta energy: -18.094
Dist. restrs. and SS energy: 4.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -592.973205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.973205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.455641 (E_RNA)
where:
Base-Base interactions energy: -420.483
where: short stacking energy: -181.203
Base-Backbone interact. energy: -0.006
local terms energy: -177.966682
where:
bonds (distance) C4'-P energy: -31.928
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -35.988
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -59.540
Dist. restrs. and SS energy: 5.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -563.765850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.765850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.474256 (E_RNA)
where:
Base-Base interactions energy: -385.119
where: short stacking energy: -172.919
Base-Backbone interact. energy: -0.021
local terms energy: -184.334630
where:
bonds (distance) C4'-P energy: -35.866
bonds (distance) P-C4' energy: -35.538
flat angles C4'-P-C4' energy: -38.080
flat angles P-C4'-P energy: -23.763
tors. eta vs tors. theta energy: -51.088
Dist. restrs. and SS energy: 5.708 (S_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: 465
Temperature: 1.000000
Total energy: -543.556841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.556841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.817161 (E_RNA)
where:
Base-Base interactions energy: -375.465
where: short stacking energy: -174.743
Base-Backbone interact. energy: -0.406
local terms energy: -174.556975
where:
bonds (distance) C4'-P energy: -28.964
bonds (distance) P-C4' energy: -29.056
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -27.613
tors. eta vs tors. theta energy: -54.324
Dist. restrs. and SS energy: 6.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -509.831178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.831178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.509038 (E_RNA)
where:
Base-Base interactions energy: -343.193
where: short stacking energy: -157.742
Base-Backbone interact. energy: -0.686
local terms energy: -171.629382
where:
bonds (distance) C4'-P energy: -30.085
bonds (distance) P-C4' energy: -31.193
flat angles C4'-P-C4' energy: -36.752
flat angles P-C4'-P energy: -21.736
tors. eta vs tors. theta energy: -51.864
Dist. restrs. and SS energy: 5.678 (S_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: 465
Temperature: 1.100000
Total energy: -504.688517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.688517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.516392 (E_RNA)
where:
Base-Base interactions energy: -349.724
where: short stacking energy: -150.349
Base-Backbone interact. energy: -0.658
local terms energy: -161.134307
where:
bonds (distance) C4'-P energy: -28.642
bonds (distance) P-C4' energy: -31.999
flat angles C4'-P-C4' energy: -27.808
flat angles P-C4'-P energy: -21.396
tors. eta vs tors. theta energy: -51.289
Dist. restrs. and SS energy: 6.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -428.055415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.055415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.144050 (E_RNA)
where:
Base-Base interactions energy: -274.612
where: short stacking energy: -127.084
Base-Backbone interact. energy: -0.545
local terms energy: -157.986990
where:
bonds (distance) C4'-P energy: -25.978
bonds (distance) P-C4' energy: -32.661
flat angles C4'-P-C4' energy: -38.280
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -36.639
Dist. restrs. and SS energy: 5.089 (S_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: 465
Temperature: 1.200000
Total energy: -316.172748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.172748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.970019 (E_RNA)
where:
Base-Base interactions energy: -195.458
where: short stacking energy: -92.098
Base-Backbone interact. energy: -0.790
local terms energy: -124.722540
where:
bonds (distance) C4'-P energy: -22.721
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -33.782
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -19.293
Dist. restrs. and SS energy: 4.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -392.997008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.997008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.662620 (E_RNA)
where:
Base-Base interactions energy: -264.649
where: short stacking energy: -126.052
Base-Backbone interact. energy: 0.078
local terms energy: -136.093349
where:
bonds (distance) C4'-P energy: -26.532
bonds (distance) P-C4' energy: -20.420
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -19.543
tors. eta vs tors. theta energy: -37.088
Dist. restrs. and SS energy: 6.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -327.231973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.231973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.850409 (E_RNA)
where:
Base-Base interactions energy: -225.224
where: short stacking energy: -91.604
Base-Backbone interact. energy: -1.266
local terms energy: -106.360745
where:
bonds (distance) C4'-P energy: -28.869
bonds (distance) P-C4' energy: -22.012
flat angles C4'-P-C4' energy: -26.186
flat angles P-C4'-P energy: -5.499
tors. eta vs tors. theta energy: -23.794
Dist. restrs. and SS energy: 5.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -276.030915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.030915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.184621 (E_RNA)
where:
Base-Base interactions energy: -165.264
where: short stacking energy: -85.801
Base-Backbone interact. energy: 0.363
local terms energy: -117.283529
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -24.380
flat angles C4'-P-C4' energy: -28.886
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -21.026
Dist. restrs. and SS energy: 6.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -580.916597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.916597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.505704 (E_RNA)
where:
Base-Base interactions energy: -407.452
where: short stacking energy: -177.118
Base-Backbone interact. energy: -0.051
local terms energy: -179.002846
where:
bonds (distance) C4'-P energy: -25.723
bonds (distance) P-C4' energy: -37.295
flat angles C4'-P-C4' energy: -32.530
flat angles P-C4'-P energy: -25.835
tors. eta vs tors. theta energy: -57.619
Dist. restrs. and SS energy: 5.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -580.814429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.814429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.140801 (E_RNA)
where:
Base-Base interactions energy: -402.531
where: short stacking energy: -180.897
Base-Backbone interact. energy: -0.019
local terms energy: -185.590586
where:
bonds (distance) C4'-P energy: -33.439
bonds (distance) P-C4' energy: -34.037
flat angles C4'-P-C4' energy: -39.416
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -56.549
Dist. restrs. and SS energy: 7.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -515.842778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.842778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.106797 (E_RNA)
where:
Base-Base interactions energy: -348.903
where: short stacking energy: -150.654
Base-Backbone interact. energy: 0.649
local terms energy: -173.852794
where:
bonds (distance) C4'-P energy: -29.765
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -35.399
flat angles P-C4'-P energy: -28.852
tors. eta vs tors. theta energy: -49.180
Dist. restrs. and SS energy: 6.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -550.129487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.129487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.261410 (E_RNA)
where:
Base-Base interactions energy: -373.172
where: short stacking energy: -168.507
Base-Backbone interact. energy: -0.319
local terms energy: -181.769607
where:
bonds (distance) C4'-P energy: -38.552
bonds (distance) P-C4' energy: -31.533
flat angles C4'-P-C4' energy: -34.888
flat angles P-C4'-P energy: -26.026
tors. eta vs tors. theta energy: -50.771
Dist. restrs. and SS energy: 5.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -509.999779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.999779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.013183 (E_RNA)
where:
Base-Base interactions energy: -345.278
where: short stacking energy: -150.339
Base-Backbone interact. energy: -0.728
local terms energy: -172.007230
where:
bonds (distance) C4'-P energy: -32.629
bonds (distance) P-C4' energy: -37.123
flat angles C4'-P-C4' energy: -32.159
flat angles P-C4'-P energy: -23.830
tors. eta vs tors. theta energy: -46.266
Dist. restrs. and SS energy: 8.013 (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: 1
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -453.166955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.166955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.863577 (E_RNA)
where:
Base-Base interactions energy: -296.483
where: short stacking energy: -137.845
Base-Backbone interact. energy: 1.398
local terms energy: -164.778520
where:
bonds (distance) C4'-P energy: -31.879
bonds (distance) P-C4' energy: -35.450
flat angles C4'-P-C4' energy: -34.748
flat angles P-C4'-P energy: -23.666
tors. eta vs tors. theta energy: -39.035
Dist. restrs. and SS energy: 6.697 (S_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: 466
Temperature: 1.200000
Total energy: -403.046613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.046613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.336676 (E_RNA)
where:
Base-Base interactions energy: -270.571
where: short stacking energy: -118.780
Base-Backbone interact. energy: -1.263
local terms energy: -138.502616
where:
bonds (distance) C4'-P energy: -26.216
bonds (distance) P-C4' energy: -26.209
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -17.862
tors. eta vs tors. theta energy: -36.215
Dist. restrs. and SS energy: 7.290 (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: 5
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -310.200041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.200041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.784373 (E_RNA)
where:
Base-Base interactions energy: -177.526
where: short stacking energy: -90.478
Base-Backbone interact. energy: -0.417
local terms energy: -137.841328
where:
bonds (distance) C4'-P energy: -34.101
bonds (distance) P-C4' energy: -38.585
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -15.337
tors. eta vs tors. theta energy: -21.434
Dist. restrs. and SS energy: 5.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -293.409902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.409902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.768955 (E_RNA)
where:
Base-Base interactions energy: -189.572
where: short stacking energy: -81.117
Base-Backbone interact. energy: 0.200
local terms energy: -112.901229
where:
bonds (distance) C4'-P energy: -31.291
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -24.925
flat angles P-C4'-P energy: -13.164
tors. eta vs tors. theta energy: -13.366
Dist. restrs. and SS energy: 7.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -278.172657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.172657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.490966 (E_RNA)
where:
Base-Base interactions energy: -152.943
where: short stacking energy: -69.768
Base-Backbone interact. energy: 0.379
local terms energy: -130.926232
where:
bonds (distance) C4'-P energy: -30.333
bonds (distance) P-C4' energy: -35.681
flat angles C4'-P-C4' energy: -27.498
flat angles P-C4'-P energy: -17.007
tors. eta vs tors. theta energy: -20.407
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -594.836142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.836142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.448492 (E_RNA)
where:
Base-Base interactions energy: -408.014
where: short stacking energy: -184.057
Base-Backbone interact. energy: -0.034
local terms energy: -192.400859
where:
bonds (distance) C4'-P energy: -32.268
bonds (distance) P-C4' energy: -37.929
flat angles C4'-P-C4' energy: -41.385
flat angles P-C4'-P energy: -22.505
tors. eta vs tors. theta energy: -58.313
Dist. restrs. and SS energy: 5.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -527.476470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.476470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.790888 (E_RNA)
where:
Base-Base interactions energy: -355.015
where: short stacking energy: -156.346
Base-Backbone interact. energy: -1.033
local terms energy: -176.742859
where:
bonds (distance) C4'-P energy: -27.017
bonds (distance) P-C4' energy: -34.808
flat angles C4'-P-C4' energy: -37.886
flat angles P-C4'-P energy: -30.956
tors. eta vs tors. theta energy: -46.075
Dist. restrs. and SS energy: 5.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -572.913878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.913878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.456284 (E_RNA)
where:
Base-Base interactions energy: -398.489
where: short stacking energy: -176.389
Base-Backbone interact. energy: -0.007
local terms energy: -180.960084
where:
bonds (distance) C4'-P energy: -32.851
bonds (distance) P-C4' energy: -34.440
flat angles C4'-P-C4' energy: -35.112
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -53.891
Dist. restrs. and SS energy: 6.542 (S_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: 467
Temperature: 1.050000
Total energy: -547.095629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.095629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.998359 (E_RNA)
where:
Base-Base interactions energy: -377.122
where: short stacking energy: -164.042
Base-Backbone interact. energy: -0.025
local terms energy: -175.851637
where:
bonds (distance) C4'-P energy: -32.128
bonds (distance) P-C4' energy: -29.400
flat angles C4'-P-C4' energy: -37.026
flat angles P-C4'-P energy: -21.548
tors. eta vs tors. theta energy: -55.750
Dist. restrs. and SS energy: 5.903 (S_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: 467
Temperature: 1.100000
Total energy: -477.538219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.538219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.816630 (E_RNA)
where:
Base-Base interactions energy: -334.337
where: short stacking energy: -147.374
Base-Backbone interact. energy: -0.933
local terms energy: -151.800721
where:
bonds (distance) C4'-P energy: -30.464
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -45.727
Dist. restrs. and SS energy: 7.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -414.295741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.295741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.465261 (E_RNA)
where:
Base-Base interactions energy: -289.839
where: short stacking energy: -121.358
Base-Backbone interact. energy: 0.679
local terms energy: -130.305652
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -19.022
flat angles C4'-P-C4' energy: -34.067
flat angles P-C4'-P energy: -24.201
tors. eta vs tors. theta energy: -30.670
Dist. restrs. and SS energy: 5.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -415.691679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.691679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.581002 (E_RNA)
where:
Base-Base interactions energy: -283.961
where: short stacking energy: -120.675
Base-Backbone interact. energy: 1.867
local terms energy: -139.486667
where:
bonds (distance) C4'-P energy: -21.394
bonds (distance) P-C4' energy: -28.961
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -35.393
Dist. restrs. and SS energy: 5.889 (S_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: 467
Temperature: 1.250000
Total energy: -302.916788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.916788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.622779 (E_RNA)
where:
Base-Base interactions energy: -191.598
where: short stacking energy: -87.892
Base-Backbone interact. energy: -2.652
local terms energy: -114.372509
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -29.905
flat angles C4'-P-C4' energy: -19.324
flat angles P-C4'-P energy: -15.016
tors. eta vs tors. theta energy: -23.791
Dist. restrs. and SS energy: 5.706 (S_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: 467
Temperature: 1.300000
Total energy: -310.468141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.468141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.671425 (E_RNA)
where:
Base-Base interactions energy: -201.200
where: short stacking energy: -93.788
Base-Backbone interact. energy: -0.246
local terms energy: -113.225753
where:
bonds (distance) C4'-P energy: -26.434
bonds (distance) P-C4' energy: -33.969
flat angles C4'-P-C4' energy: -15.415
flat angles P-C4'-P energy: -16.355
tors. eta vs tors. theta energy: -21.053
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -270.324117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.324117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.373345 (E_RNA)
where:
Base-Base interactions energy: -164.604
where: short stacking energy: -76.186
Base-Backbone interact. energy: -0.221
local terms energy: -111.548404
where:
bonds (distance) C4'-P energy: -25.265
bonds (distance) P-C4' energy: -24.358
flat angles C4'-P-C4' energy: -26.609
flat angles P-C4'-P energy: -11.159
tors. eta vs tors. theta energy: -24.158
Dist. restrs. and SS energy: 6.049 (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: 10
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -571.668835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.668835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.221189 (E_RNA)
where:
Base-Base interactions energy: -400.378
where: short stacking energy: -166.952
Base-Backbone interact. energy: -0.900
local terms energy: -176.943649
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -26.942
flat angles C4'-P-C4' energy: -35.381
flat angles P-C4'-P energy: -30.279
tors. eta vs tors. theta energy: -54.129
Dist. restrs. and SS energy: 6.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -533.790828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.790828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.125710 (E_RNA)
where:
Base-Base interactions energy: -354.548
where: short stacking energy: -163.778
Base-Backbone interact. energy: -0.019
local terms energy: -184.558618
where:
bonds (distance) C4'-P energy: -33.699
bonds (distance) P-C4' energy: -35.894
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -31.607
tors. eta vs tors. theta energy: -51.202
Dist. restrs. and SS energy: 5.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -556.400542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.400542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.950358 (E_RNA)
where:
Base-Base interactions energy: -383.192
where: short stacking energy: -166.067
Base-Backbone interact. energy: -0.491
local terms energy: -178.267532
where:
bonds (distance) C4'-P energy: -34.688
bonds (distance) P-C4' energy: -30.020
flat angles C4'-P-C4' energy: -40.524
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -50.259
Dist. restrs. and SS energy: 5.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -557.634158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.634158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.240098 (E_RNA)
where:
Base-Base interactions energy: -388.505
where: short stacking energy: -168.342
Base-Backbone interact. energy: -0.107
local terms energy: -173.627842
where:
bonds (distance) C4'-P energy: -33.273
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -38.468
flat angles P-C4'-P energy: -27.700
tors. eta vs tors. theta energy: -49.191
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -453.513621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.513621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.175589 (E_RNA)
where:
Base-Base interactions energy: -300.776
where: short stacking energy: -138.905
Base-Backbone interact. energy: 1.081
local terms energy: -159.481231
where:
bonds (distance) C4'-P energy: -28.760
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -31.775
flat angles P-C4'-P energy: -29.427
tors. eta vs tors. theta energy: -36.111
Dist. restrs. and SS energy: 5.662 (S_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: 468
Temperature: 1.150000
Total energy: -382.863251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.863251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.843917 (E_RNA)
where:
Base-Base interactions energy: -252.780
where: short stacking energy: -122.362
Base-Backbone interact. energy: -0.559
local terms energy: -134.504317
where:
bonds (distance) C4'-P energy: -32.412
bonds (distance) P-C4' energy: -29.188
flat angles C4'-P-C4' energy: -24.759
flat angles P-C4'-P energy: -18.103
tors. eta vs tors. theta energy: -30.042
Dist. restrs. and SS energy: 4.981 (S_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: 468
Temperature: 1.200000
Total energy: -427.915347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.915347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.513913 (E_RNA)
where:
Base-Base interactions energy: -276.745
where: short stacking energy: -135.946
Base-Backbone interact. energy: -0.402
local terms energy: -156.366904
where:
bonds (distance) C4'-P energy: -32.114
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -31.264
flat angles P-C4'-P energy: -20.025
tors. eta vs tors. theta energy: -44.305
Dist. restrs. and SS energy: 5.599 (S_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: 468
Temperature: 1.250000
Total energy: -302.577724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.577724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.353727 (E_RNA)
where:
Base-Base interactions energy: -180.944
where: short stacking energy: -93.993
Base-Backbone interact. energy: -0.412
local terms energy: -125.997615
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -33.670
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -15.829
tors. eta vs tors. theta energy: -20.993
Dist. restrs. and SS energy: 4.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -304.810126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.810126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.215067 (E_RNA)
where:
Base-Base interactions energy: -187.971
where: short stacking energy: -100.975
Base-Backbone interact. energy: 2.373
local terms energy: -132.654162
where:
bonds (distance) C4'-P energy: -32.685
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -35.183
flat angles P-C4'-P energy: -16.196
tors. eta vs tors. theta energy: -20.027
Dist. restrs. and SS energy: 13.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -289.834858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.834858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.835157 (E_RNA)
where:
Base-Base interactions energy: -167.784
where: short stacking energy: -83.538
Base-Backbone interact. energy: -2.498
local terms energy: -127.552647
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -25.281
flat angles C4'-P-C4' energy: -34.695
flat angles P-C4'-P energy: -25.608
tors. eta vs tors. theta energy: -18.471
Dist. restrs. and SS energy: 8.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -572.772428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.772428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.360917 (E_RNA)
where:
Base-Base interactions energy: -395.471
where: short stacking energy: -171.381
Base-Backbone interact. energy: -0.378
local terms energy: -182.511999
where:
bonds (distance) C4'-P energy: -34.093
bonds (distance) P-C4' energy: -36.144
flat angles C4'-P-C4' energy: -35.480
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -54.392
Dist. restrs. and SS energy: 5.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -535.506279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.506279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.391285 (E_RNA)
where:
Base-Base interactions energy: -362.297
where: short stacking energy: -149.180
Base-Backbone interact. energy: 0.250
local terms energy: -179.344561
where:
bonds (distance) C4'-P energy: -33.546
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -37.200
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -55.412
Dist. restrs. and SS energy: 5.885 (S_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: 469
Temperature: 1.000000
Total energy: -538.597608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.597608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.074821 (E_RNA)
where:
Base-Base interactions energy: -372.906
where: short stacking energy: -152.112
Base-Backbone interact. energy: -0.211
local terms energy: -170.957683
where:
bonds (distance) C4'-P energy: -33.938
bonds (distance) P-C4' energy: -30.819
flat angles C4'-P-C4' energy: -36.028
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -47.927
Dist. restrs. and SS energy: 5.477 (S_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: 469
Temperature: 1.050000
Total energy: -533.731445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.731445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.376801 (E_RNA)
where:
Base-Base interactions energy: -372.611
where: short stacking energy: -159.065
Base-Backbone interact. energy: -0.719
local terms energy: -166.046837
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -31.787
flat angles C4'-P-C4' energy: -38.092
flat angles P-C4'-P energy: -22.459
tors. eta vs tors. theta energy: -47.570
Dist. restrs. and SS energy: 5.645 (S_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: 469
Temperature: 1.100000
Total energy: -440.843328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.843328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.611537 (E_RNA)
where:
Base-Base interactions energy: -297.980
where: short stacking energy: -126.125
Base-Backbone interact. energy: 0.158
local terms energy: -149.790124
where:
bonds (distance) C4'-P energy: -32.745
bonds (distance) P-C4' energy: -28.109
flat angles C4'-P-C4' energy: -26.331
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -40.488
Dist. restrs. and SS energy: 6.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -411.468727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.468727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.901347 (E_RNA)
where:
Base-Base interactions energy: -272.260
where: short stacking energy: -119.344
Base-Backbone interact. energy: -0.486
local terms energy: -144.155520
where:
bonds (distance) C4'-P energy: -31.928
bonds (distance) P-C4' energy: -33.934
flat angles C4'-P-C4' energy: -26.276
flat angles P-C4'-P energy: -24.996
tors. eta vs tors. theta energy: -27.022
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -403.396915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.396915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.348150 (E_RNA)
where:
Base-Base interactions energy: -271.209
where: short stacking energy: -117.943
Base-Backbone interact. energy: 0.011
local terms energy: -138.150267
where:
bonds (distance) C4'-P energy: -25.996
bonds (distance) P-C4' energy: -30.858
flat angles C4'-P-C4' energy: -22.251
flat angles P-C4'-P energy: -25.803
tors. eta vs tors. theta energy: -33.243
Dist. restrs. and SS energy: 5.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -297.456219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.456219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.795892 (E_RNA)
where:
Base-Base interactions energy: -180.954
where: short stacking energy: -89.757
Base-Backbone interact. energy: -0.386
local terms energy: -124.971283
where:
bonds (distance) C4'-P energy: -29.922
bonds (distance) P-C4' energy: -23.331
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -21.074
Dist. restrs. and SS energy: 7.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -272.483745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.483745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.193151 (E_RNA)
where:
Base-Base interactions energy: -152.452
where: short stacking energy: -72.050
Base-Backbone interact. energy: -0.405
local terms energy: -126.110047
where:
bonds (distance) C4'-P energy: -25.984
bonds (distance) P-C4' energy: -28.230
flat angles C4'-P-C4' energy: -32.400
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -15.344
Dist. restrs. and SS energy: 5.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -291.252065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.252065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.538323 (E_RNA)
where:
Base-Base interactions energy: -180.357
where: short stacking energy: -76.412
Base-Backbone interact. energy: -0.511
local terms energy: -116.714972
where:
bonds (distance) C4'-P energy: -26.509
bonds (distance) P-C4' energy: -28.291
flat angles C4'-P-C4' energy: -25.193
flat angles P-C4'-P energy: -14.919
tors. eta vs tors. theta energy: -21.804
Dist. restrs. and SS energy: 5.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -575.278962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.278962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.131767 (E_RNA)
where:
Base-Base interactions energy: -398.550
where: short stacking energy: -173.022
Base-Backbone interact. energy: -0.080
local terms energy: -182.502212
where:
bonds (distance) C4'-P energy: -35.683
bonds (distance) P-C4' energy: -28.626
flat angles C4'-P-C4' energy: -36.397
flat angles P-C4'-P energy: -29.696
tors. eta vs tors. theta energy: -52.101
Dist. restrs. and SS energy: 5.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -534.524005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.524005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.244817 (E_RNA)
where:
Base-Base interactions energy: -354.205
where: short stacking energy: -160.162
Base-Backbone interact. energy: -0.086
local terms energy: -185.953960
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -35.754
flat angles C4'-P-C4' energy: -40.911
flat angles P-C4'-P energy: -20.595
tors. eta vs tors. theta energy: -60.393
Dist. restrs. and SS energy: 5.721 (S_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: 470
Temperature: 1.000000
Total energy: -533.925825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.925825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.545335 (E_RNA)
where:
Base-Base interactions energy: -379.289
where: short stacking energy: -162.498
Base-Backbone interact. energy: -0.942
local terms energy: -159.314383
where:
bonds (distance) C4'-P energy: -23.826
bonds (distance) P-C4' energy: -31.687
flat angles C4'-P-C4' energy: -35.885
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -45.226
Dist. restrs. and SS energy: 5.620 (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: 4
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -533.170723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.170723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.312371 (E_RNA)
where:
Base-Base interactions energy: -368.385
where: short stacking energy: -157.569
Base-Backbone interact. energy: -0.015
local terms energy: -170.911896
where:
bonds (distance) C4'-P energy: -34.860
bonds (distance) P-C4' energy: -34.255
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -24.459
tors. eta vs tors. theta energy: -46.758
Dist. restrs. and SS energy: 6.142 (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: 1
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -436.745206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.745206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.395796 (E_RNA)
where:
Base-Base interactions energy: -289.353
where: short stacking energy: -120.558
Base-Backbone interact. energy: -0.609
local terms energy: -152.434261
where:
bonds (distance) C4'-P energy: -32.435
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -37.242
flat angles P-C4'-P energy: -16.283
tors. eta vs tors. theta energy: -35.706
Dist. restrs. and SS energy: 5.651 (S_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: 470
Temperature: 1.150000
Total energy: -445.700901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.700901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.428946 (E_RNA)
where:
Base-Base interactions energy: -304.923
where: short stacking energy: -147.684
Base-Backbone interact. energy: -0.473
local terms energy: -146.525125
where:
bonds (distance) C4'-P energy: -30.391
bonds (distance) P-C4' energy: -32.570
flat angles C4'-P-C4' energy: -26.960
flat angles P-C4'-P energy: -18.117
tors. eta vs tors. theta energy: -38.488
Dist. restrs. and SS energy: 5.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -364.524391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.524391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.209382 (E_RNA)
where:
Base-Base interactions energy: -236.130
where: short stacking energy: -120.802
Base-Backbone interact. energy: -0.476
local terms energy: -134.603993
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -25.557
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -22.173
tors. eta vs tors. theta energy: -34.043
Dist. restrs. and SS energy: 6.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -359.103586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.103586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.980014 (E_RNA)
where:
Base-Base interactions energy: -213.881
where: short stacking energy: -106.730
Base-Backbone interact. energy: -0.483
local terms energy: -149.616142
where:
bonds (distance) C4'-P energy: -30.586
bonds (distance) P-C4' energy: -35.896
flat angles C4'-P-C4' energy: -28.252
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -29.948
Dist. restrs. and SS energy: 4.876 (S_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: 470
Temperature: 1.300000
Total energy: -255.758685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.758685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.286820 (E_RNA)
where:
Base-Base interactions energy: -157.306
where: short stacking energy: -83.667
Base-Backbone interact. energy: -0.721
local terms energy: -103.259637
where:
bonds (distance) C4'-P energy: -21.569
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -20.178
flat angles P-C4'-P energy: -16.061
tors. eta vs tors. theta energy: -16.617
Dist. restrs. and SS energy: 5.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -292.377482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.377482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.316107 (E_RNA)
where:
Base-Base interactions energy: -173.158
where: short stacking energy: -73.051
Base-Backbone interact. energy: 0.113
local terms energy: -129.271511
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -18.397
Dist. restrs. and SS energy: 9.939 (S_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: 471
Temperature: 0.900000
Total energy: -579.291314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.291314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.568954 (E_RNA)
where:
Base-Base interactions energy: -405.650
where: short stacking energy: -167.608
Base-Backbone interact. energy: -0.098
local terms energy: -179.820915
where:
bonds (distance) C4'-P energy: -32.767
bonds (distance) P-C4' energy: -35.277
flat angles C4'-P-C4' energy: -36.510
flat angles P-C4'-P energy: -21.596
tors. eta vs tors. theta energy: -53.671
Dist. restrs. and SS energy: 6.278 (S_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: 471
Temperature: 0.950000
Total energy: -549.163596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.163596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.000510 (E_RNA)
where:
Base-Base interactions energy: -383.476
where: short stacking energy: -166.312
Base-Backbone interact. energy: -1.823
local terms energy: -169.701348
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -38.585
flat angles P-C4'-P energy: -23.762
tors. eta vs tors. theta energy: -48.441
Dist. restrs. and SS energy: 5.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -525.103942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.103942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.367764 (E_RNA)
where:
Base-Base interactions energy: -354.867
where: short stacking energy: -162.250
Base-Backbone interact. energy: -1.323
local terms energy: -175.177547
where:
bonds (distance) C4'-P energy: -31.833
bonds (distance) P-C4' energy: -37.143
flat angles C4'-P-C4' energy: -35.575
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -48.631
Dist. restrs. and SS energy: 6.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -522.608915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.608915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.892724 (E_RNA)
where:
Base-Base interactions energy: -360.199
where: short stacking energy: -150.917
Base-Backbone interact. energy: -0.405
local terms energy: -168.288661
where:
bonds (distance) C4'-P energy: -35.245
bonds (distance) P-C4' energy: -29.589
flat angles C4'-P-C4' energy: -35.329
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -46.007
Dist. restrs. and SS energy: 6.284 (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: 1
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -462.769838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.769838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.209132 (E_RNA)
where:
Base-Base interactions energy: -308.503
where: short stacking energy: -146.649
Base-Backbone interact. energy: 0.117
local terms energy: -159.822932
where:
bonds (distance) C4'-P energy: -31.063
bonds (distance) P-C4' energy: -24.268
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -50.832
Dist. restrs. and SS energy: 5.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -484.074322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.074322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.515766 (E_RNA)
where:
Base-Base interactions energy: -332.878
where: short stacking energy: -140.446
Base-Backbone interact. energy: -0.988
local terms energy: -156.649597
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -36.048
flat angles C4'-P-C4' energy: -26.987
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -38.508
Dist. restrs. and SS energy: 6.441 (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: 3
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -356.070426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.070426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.698851 (E_RNA)
where:
Base-Base interactions energy: -231.828
where: short stacking energy: -110.260
Base-Backbone interact. energy: -0.718
local terms energy: -129.153198
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -33.767
flat angles P-C4'-P energy: -15.847
tors. eta vs tors. theta energy: -24.894
Dist. restrs. and SS energy: 5.628 (S_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: 471
Temperature: 1.250000
Total energy: -353.550276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.550276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.419358 (E_RNA)
where:
Base-Base interactions energy: -229.032
where: short stacking energy: -111.435
Base-Backbone interact. energy: -0.810
local terms energy: -131.577617
where:
bonds (distance) C4'-P energy: -26.692
bonds (distance) P-C4' energy: -23.849
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -30.613
Dist. restrs. and SS energy: 7.869 (S_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: 471
Temperature: 1.300000
Total energy: -334.533460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.533460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.389363 (E_RNA)
where:
Base-Base interactions energy: -208.467
where: short stacking energy: -110.014
Base-Backbone interact. energy: -0.486
local terms energy: -130.436315
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -35.367
flat angles P-C4'-P energy: -8.958
tors. eta vs tors. theta energy: -30.018
Dist. restrs. and SS energy: 4.856 (S_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: 471
Temperature: 1.350000
Total energy: -296.146390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.146390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.797092 (E_RNA)
where:
Base-Base interactions energy: -185.415
where: short stacking energy: -84.304
Base-Backbone interact. energy: -1.141
local terms energy: -119.241315
where:
bonds (distance) C4'-P energy: -22.337
bonds (distance) P-C4' energy: -21.073
flat angles C4'-P-C4' energy: -30.574
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -20.604
Dist. restrs. and SS energy: 9.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -564.045301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.045301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.169525 (E_RNA)
where:
Base-Base interactions energy: -395.738
where: short stacking energy: -175.486
Base-Backbone interact. energy: -0.726
local terms energy: -173.704897
where:
bonds (distance) C4'-P energy: -31.186
bonds (distance) P-C4' energy: -30.613
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -28.047
tors. eta vs tors. theta energy: -52.502
Dist. restrs. and SS energy: 6.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -535.622003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.622003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.402663 (E_RNA)
where:
Base-Base interactions energy: -380.571
where: short stacking energy: -165.288
Base-Backbone interact. energy: -0.103
local terms energy: -160.728581
where:
bonds (distance) C4'-P energy: -22.862
bonds (distance) P-C4' energy: -31.405
flat angles C4'-P-C4' energy: -29.702
flat angles P-C4'-P energy: -30.432
tors. eta vs tors. theta energy: -46.328
Dist. restrs. and SS energy: 5.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -533.455617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.455617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.830180 (E_RNA)
where:
Base-Base interactions energy: -367.552
where: short stacking energy: -172.418
Base-Backbone interact. energy: -0.040
local terms energy: -173.274319
where:
bonds (distance) C4'-P energy: -30.874
bonds (distance) P-C4' energy: -30.652
flat angles C4'-P-C4' energy: -36.763
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -52.048
Dist. restrs. and SS energy: 5.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -501.447650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.447650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.580651 (E_RNA)
where:
Base-Base interactions energy: -343.746
where: short stacking energy: -156.661
Base-Backbone interact. energy: -0.852
local terms energy: -162.982555
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -28.914
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -49.589
Dist. restrs. and SS energy: 6.133 (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: 1
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -457.198301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.198301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.946735 (E_RNA)
where:
Base-Base interactions energy: -315.867
where: short stacking energy: -135.647
Base-Backbone interact. energy: -0.167
local terms energy: -147.912527
where:
bonds (distance) C4'-P energy: -30.898
bonds (distance) P-C4' energy: -34.309
flat angles C4'-P-C4' energy: -24.509
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -38.085
Dist. restrs. and SS energy: 6.748 (S_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: 472
Temperature: 1.150000
Total energy: -465.293832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.293832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.019789 (E_RNA)
where:
Base-Base interactions energy: -322.049
where: short stacking energy: -147.379
Base-Backbone interact. energy: 0.128
local terms energy: -150.099183
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -31.663
flat angles C4'-P-C4' energy: -37.554
flat angles P-C4'-P energy: -17.152
tors. eta vs tors. theta energy: -35.811
Dist. restrs. and SS energy: 6.726 (S_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: 472
Temperature: 1.200000
Total energy: -367.695773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.695773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.950088 (E_RNA)
where:
Base-Base interactions energy: -228.427
where: short stacking energy: -107.520
Base-Backbone interact. energy: 0.585
local terms energy: -146.108016
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -30.969
flat angles C4'-P-C4' energy: -37.086
flat angles P-C4'-P energy: -16.582
tors. eta vs tors. theta energy: -31.257
Dist. restrs. and SS energy: 6.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -312.180714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.180714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.495554 (E_RNA)
where:
Base-Base interactions energy: -200.680
where: short stacking energy: -101.609
Base-Backbone interact. energy: -0.244
local terms energy: -116.570889
where:
bonds (distance) C4'-P energy: -32.230
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -14.267
Dist. restrs. and SS energy: 5.315 (S_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: 472
Temperature: 1.300000
Total energy: -318.633053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.633053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.760417 (E_RNA)
where:
Base-Base interactions energy: -205.355
where: short stacking energy: -86.540
Base-Backbone interact. energy: -1.248
local terms energy: -118.157195
where:
bonds (distance) C4'-P energy: -18.547
bonds (distance) P-C4' energy: -36.434
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -11.285
tors. eta vs tors. theta energy: -21.997
Dist. restrs. and SS energy: 6.127 (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: 6
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -301.438952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.438952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.491790 (E_RNA)
where:
Base-Base interactions energy: -190.932
where: short stacking energy: -85.914
Base-Backbone interact. energy: -1.604
local terms energy: -117.956619
where:
bonds (distance) C4'-P energy: -20.603
bonds (distance) P-C4' energy: -27.288
flat angles C4'-P-C4' energy: -26.530
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -21.310
Dist. restrs. and SS energy: 9.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -577.138368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.138368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.282833 (E_RNA)
where:
Base-Base interactions energy: -397.684
where: short stacking energy: -183.060
Base-Backbone interact. energy: -0.215
local terms energy: -185.383836
where:
bonds (distance) C4'-P energy: -35.335
bonds (distance) P-C4' energy: -37.377
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -23.666
tors. eta vs tors. theta energy: -57.615
Dist. restrs. and SS energy: 6.144 (S_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: 473
Temperature: 0.950000
Total energy: -563.376381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.376381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.012416 (E_RNA)
where:
Base-Base interactions energy: -397.990
where: short stacking energy: -170.107
Base-Backbone interact. energy: -0.517
local terms energy: -171.505449
where:
bonds (distance) C4'-P energy: -28.371
bonds (distance) P-C4' energy: -36.318
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -24.509
tors. eta vs tors. theta energy: -53.357
Dist. restrs. and SS energy: 6.636 (S_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: 473
Temperature: 1.000000
Total energy: -532.541479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.541479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.882946 (E_RNA)
where:
Base-Base interactions energy: -360.505
where: short stacking energy: -158.294
Base-Backbone interact. energy: -0.260
local terms energy: -178.117722
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -36.806
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -31.621
tors. eta vs tors. theta energy: -48.782
Dist. restrs. and SS energy: 6.341 (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: 8
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -526.295542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.295542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.970463 (E_RNA)
where:
Base-Base interactions energy: -355.381
where: short stacking energy: -157.863
Base-Backbone interact. energy: -0.104
local terms energy: -175.485700
where:
bonds (distance) C4'-P energy: -30.629
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -35.673
flat angles P-C4'-P energy: -27.656
tors. eta vs tors. theta energy: -51.936
Dist. restrs. and SS energy: 4.675 (S_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: 473
Temperature: 1.100000
Total energy: -474.147014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.147014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.813295 (E_RNA)
where:
Base-Base interactions energy: -310.223
where: short stacking energy: -144.031
Base-Backbone interact. energy: -0.079
local terms energy: -170.511770
where:
bonds (distance) C4'-P energy: -30.818
bonds (distance) P-C4' energy: -33.006
flat angles C4'-P-C4' energy: -33.880
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -49.837
Dist. restrs. and SS energy: 6.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -371.020640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.020640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.543243 (E_RNA)
where:
Base-Base interactions energy: -227.511
where: short stacking energy: -103.101
Base-Backbone interact. energy: -1.047
local terms energy: -148.499606
where:
bonds (distance) C4'-P energy: -28.918
bonds (distance) P-C4' energy: -33.299
flat angles C4'-P-C4' energy: -37.411
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -25.274
Dist. restrs. and SS energy: 5.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -453.791225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.791225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.191640 (E_RNA)
where:
Base-Base interactions energy: -318.166
where: short stacking energy: -130.057
Base-Backbone interact. energy: 0.910
local terms energy: -146.902089
where:
bonds (distance) C4'-P energy: -23.176
bonds (distance) P-C4' energy: -33.583
flat angles C4'-P-C4' energy: -29.881
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -37.140
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.967 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -307.776700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.776700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.299741 (E_RNA)
where:
Base-Base interactions energy: -188.452
where: short stacking energy: -78.972
Base-Backbone interact. energy: -0.477
local terms energy: -125.371510
where:
bonds (distance) C4'-P energy: -26.509
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -17.309
Dist. restrs. and SS energy: 6.523 (S_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: 473
Temperature: 1.300000
Total energy: -298.495860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.495860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.776732 (E_RNA)
where:
Base-Base interactions energy: -195.503
where: short stacking energy: -99.472
Base-Backbone interact. energy: 1.173
local terms energy: -109.446570
where:
bonds (distance) C4'-P energy: -26.344
bonds (distance) P-C4' energy: -25.346
flat angles C4'-P-C4' energy: -24.518
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -15.709
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -285.665935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.665935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.943761 (E_RNA)
where:
Base-Base interactions energy: -174.440
where: short stacking energy: -68.641
Base-Backbone interact. energy: -0.412
local terms energy: -118.092694
where:
bonds (distance) C4'-P energy: -25.864
bonds (distance) P-C4' energy: -28.540
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -16.687
Dist. restrs. and SS energy: 7.278 (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: 2
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -583.342711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.342711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.834063 (E_RNA)
where:
Base-Base interactions energy: -411.960
where: short stacking energy: -176.450
Base-Backbone interact. energy: -0.208
local terms energy: -176.666316
where:
bonds (distance) C4'-P energy: -31.576
bonds (distance) P-C4' energy: -32.457
flat angles C4'-P-C4' energy: -29.881
flat angles P-C4'-P energy: -25.266
tors. eta vs tors. theta energy: -57.487
Dist. restrs. and SS energy: 5.491 (S_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: 474
Temperature: 0.950000
Total energy: -559.787978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.787978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.037106 (E_RNA)
where:
Base-Base interactions energy: -370.559
where: short stacking energy: -164.345
Base-Backbone interact. energy: -0.015
local terms energy: -197.463053
where:
bonds (distance) C4'-P energy: -34.339
bonds (distance) P-C4' energy: -36.378
flat angles C4'-P-C4' energy: -38.163
flat angles P-C4'-P energy: -32.255
tors. eta vs tors. theta energy: -56.328
Dist. restrs. and SS energy: 8.249 (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: 4
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -548.329462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.329462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.466514 (E_RNA)
where:
Base-Base interactions energy: -381.779
where: short stacking energy: -160.397
Base-Backbone interact. energy: -0.292
local terms energy: -172.394686
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -31.834
flat angles C4'-P-C4' energy: -39.398
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -50.703
Dist. restrs. and SS energy: 6.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -507.371140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.371140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.809603 (E_RNA)
where:
Base-Base interactions energy: -338.312
where: short stacking energy: -154.993
Base-Backbone interact. energy: -0.272
local terms energy: -175.225885
where:
bonds (distance) C4'-P energy: -28.374
bonds (distance) P-C4' energy: -41.805
flat angles C4'-P-C4' energy: -38.068
flat angles P-C4'-P energy: -16.913
tors. eta vs tors. theta energy: -50.065
Dist. restrs. and SS energy: 6.438 (S_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: 474
Temperature: 1.100000
Total energy: -481.108256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.108256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.331455 (E_RNA)
where:
Base-Base interactions energy: -331.243
where: short stacking energy: -141.691
Base-Backbone interact. energy: 0.687
local terms energy: -156.774627
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -36.769
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -21.875
tors. eta vs tors. theta energy: -45.664
Dist. restrs. and SS energy: 6.223 (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: 9
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -398.592710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.592710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.809023 (E_RNA)
where:
Base-Base interactions energy: -251.226
where: short stacking energy: -131.009
Base-Backbone interact. energy: -0.550
local terms energy: -154.033632
where:
bonds (distance) C4'-P energy: -28.409
bonds (distance) P-C4' energy: -33.725
flat angles C4'-P-C4' energy: -36.102
flat angles P-C4'-P energy: -21.158
tors. eta vs tors. theta energy: -34.640
Dist. restrs. and SS energy: 7.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -470.772842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.772842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.448961 (E_RNA)
where:
Base-Base interactions energy: -310.523
where: short stacking energy: -135.811
Base-Backbone interact. energy: -0.670
local terms energy: -166.256030
where:
bonds (distance) C4'-P energy: -34.023
bonds (distance) P-C4' energy: -31.327
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -25.536
tors. eta vs tors. theta energy: -43.602
Dist. restrs. and SS energy: 6.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -325.554552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.554552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.566776 (E_RNA)
where:
Base-Base interactions energy: -207.553
where: short stacking energy: -111.826
Base-Backbone interact. energy: -0.848
local terms energy: -122.165232
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -25.166
flat angles C4'-P-C4' energy: -34.115
flat angles P-C4'-P energy: -14.883
tors. eta vs tors. theta energy: -20.425
Dist. restrs. and SS energy: 5.012 (S_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: 474
Temperature: 1.300000
Total energy: -315.378634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.378634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.092155 (E_RNA)
where:
Base-Base interactions energy: -192.761
where: short stacking energy: -101.661
Base-Backbone interact. energy: 2.295
local terms energy: -133.626122
where:
bonds (distance) C4'-P energy: -30.231
bonds (distance) P-C4' energy: -31.920
flat angles C4'-P-C4' energy: -26.146
flat angles P-C4'-P energy: -16.304
tors. eta vs tors. theta energy: -29.025
Dist. restrs. and SS energy: 8.714 (S_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: 474
Temperature: 1.350000
Total energy: -273.905018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.905018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.762077 (E_RNA)
where:
Base-Base interactions energy: -166.993
where: short stacking energy: -69.231
Base-Backbone interact. energy: -0.500
local terms energy: -115.269068
where:
bonds (distance) C4'-P energy: -33.911
bonds (distance) P-C4' energy: -25.256
flat angles C4'-P-C4' energy: -23.890
flat angles P-C4'-P energy: -17.709
tors. eta vs tors. theta energy: -14.503
Dist. restrs. and SS energy: 8.857 (S_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: 475
Temperature: 0.900000
Total energy: -574.644728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.644728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.018044 (E_RNA)
where:
Base-Base interactions energy: -397.034
where: short stacking energy: -166.415
Base-Backbone interact. energy: -0.420
local terms energy: -184.929748
where:
bonds (distance) C4'-P energy: -35.370
bonds (distance) P-C4' energy: -39.108
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -24.678
tors. eta vs tors. theta energy: -50.839
Dist. restrs. and SS energy: 6.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -552.290704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.290704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.157244 (E_RNA)
where:
Base-Base interactions energy: -388.869
where: short stacking energy: -160.787
Base-Backbone interact. energy: -0.139
local terms energy: -168.149183
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -32.995
flat angles C4'-P-C4' energy: -33.600
flat angles P-C4'-P energy: -26.109
tors. eta vs tors. theta energy: -50.141
Dist. restrs. and SS energy: 4.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -558.220195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.220195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.560445 (E_RNA)
where:
Base-Base interactions energy: -391.231
where: short stacking energy: -178.612
Base-Backbone interact. energy: -0.382
local terms energy: -172.946890
where:
bonds (distance) C4'-P energy: -28.453
bonds (distance) P-C4' energy: -35.426
flat angles C4'-P-C4' energy: -32.648
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -53.506
Dist. restrs. and SS energy: 6.340 (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: 8
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -518.417589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.417589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.919440 (E_RNA)
where:
Base-Base interactions energy: -344.552
where: short stacking energy: -153.537
Base-Backbone interact. energy: -0.031
local terms energy: -179.336218
where:
bonds (distance) C4'-P energy: -30.120
bonds (distance) P-C4' energy: -34.138
flat angles C4'-P-C4' energy: -36.147
flat angles P-C4'-P energy: -27.526
tors. eta vs tors. theta energy: -51.405
Dist. restrs. and SS energy: 5.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -474.551636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.551636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.517660 (E_RNA)
where:
Base-Base interactions energy: -329.667
where: short stacking energy: -138.445
Base-Backbone interact. energy: 1.307
local terms energy: -152.700151
where:
bonds (distance) C4'-P energy: -31.633
bonds (distance) P-C4' energy: -31.451
flat angles C4'-P-C4' energy: -29.948
flat angles P-C4'-P energy: -24.639
tors. eta vs tors. theta energy: -35.028
Dist. restrs. and SS energy: 5.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -418.492106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.492106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.491077 (E_RNA)
where:
Base-Base interactions energy: -286.777
where: short stacking energy: -127.590
Base-Backbone interact. energy: -0.534
local terms energy: -138.179611
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -26.228
flat angles C4'-P-C4' energy: -27.422
flat angles P-C4'-P energy: -26.794
tors. eta vs tors. theta energy: -33.476
Dist. restrs. and SS energy: 6.999 (S_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: 475
Temperature: 1.200000
Total energy: -334.021805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.021805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.178122 (E_RNA)
where:
Base-Base interactions energy: -220.741
where: short stacking energy: -103.820
Base-Backbone interact. energy: -0.953
local terms energy: -117.484860
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -22.838
flat angles C4'-P-C4' energy: -20.352
flat angles P-C4'-P energy: -19.912
tors. eta vs tors. theta energy: -29.581
Dist. restrs. and SS energy: 5.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -315.212238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.212238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.269383 (E_RNA)
where:
Base-Base interactions energy: -196.931
where: short stacking energy: -92.180
Base-Backbone interact. energy: 1.059
local terms energy: -127.396545
where:
bonds (distance) C4'-P energy: -22.526
bonds (distance) P-C4' energy: -31.681
flat angles C4'-P-C4' energy: -26.237
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -23.598
Dist. restrs. and SS energy: 8.057 (S_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: 475
Temperature: 1.300000
Total energy: -305.810772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.810772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.613643 (E_RNA)
where:
Base-Base interactions energy: -205.492
where: short stacking energy: -101.060
Base-Backbone interact. energy: 0.172
local terms energy: -106.293893
where:
bonds (distance) C4'-P energy: -25.279
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -29.665
flat angles P-C4'-P energy: -7.435
tors. eta vs tors. theta energy: -25.383
Dist. restrs. and SS energy: 5.803 (S_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: 475
Temperature: 1.350000
Total energy: -291.849475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.849475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.723273 (E_RNA)
where:
Base-Base interactions energy: -186.094
where: short stacking energy: -88.739
Base-Backbone interact. energy: -2.341
local terms energy: -116.288914
where:
bonds (distance) C4'-P energy: -24.379
bonds (distance) P-C4' energy: -27.730
flat angles C4'-P-C4' energy: -26.948
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -19.476
Dist. restrs. and SS energy: 12.874 (S_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: 476
Temperature: 0.900000
Total energy: -576.343346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.343346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.314030 (E_RNA)
where:
Base-Base interactions energy: -397.363
where: short stacking energy: -164.170
Base-Backbone interact. energy: -0.005
local terms energy: -184.946789
where:
bonds (distance) C4'-P energy: -33.029
bonds (distance) P-C4' energy: -31.825
flat angles C4'-P-C4' energy: -38.684
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -55.008
Dist. restrs. and SS energy: 5.971 (S_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: 476
Temperature: 0.950000
Total energy: -573.794743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.794743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.324947 (E_RNA)
where:
Base-Base interactions energy: -393.177
where: short stacking energy: -171.981
Base-Backbone interact. energy: -0.090
local terms energy: -186.057562
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -35.669
flat angles C4'-P-C4' energy: -36.272
flat angles P-C4'-P energy: -32.704
tors. eta vs tors. theta energy: -53.596
Dist. restrs. and SS energy: 5.530 (S_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: 476
Temperature: 1.000000
Total energy: -555.253974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.253974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.964644 (E_RNA)
where:
Base-Base interactions energy: -379.887
where: short stacking energy: -166.857
Base-Backbone interact. energy: 0.195
local terms energy: -181.272391
where:
bonds (distance) C4'-P energy: -29.526
bonds (distance) P-C4' energy: -34.709
flat angles C4'-P-C4' energy: -32.934
flat angles P-C4'-P energy: -28.397
tors. eta vs tors. theta energy: -55.706
Dist. restrs. and SS energy: 5.711 (S_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: 476
Temperature: 1.050000
Total energy: -535.826710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.826710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.135988 (E_RNA)
where:
Base-Base interactions energy: -368.240
where: short stacking energy: -162.292
Base-Backbone interact. energy: -0.004
local terms energy: -173.891717
where:
bonds (distance) C4'-P energy: -28.284
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -36.745
flat angles P-C4'-P energy: -28.750
tors. eta vs tors. theta energy: -49.045
Dist. restrs. and SS energy: 6.309 (S_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: 476
Temperature: 1.100000
Total energy: -481.457488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.457488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.951776 (E_RNA)
where:
Base-Base interactions energy: -334.061
where: short stacking energy: -134.914
Base-Backbone interact. energy: -0.169
local terms energy: -153.722128
where:
bonds (distance) C4'-P energy: -22.902
bonds (distance) P-C4' energy: -33.164
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -42.717
Dist. restrs. and SS energy: 6.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -413.312637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.312637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.716539 (E_RNA)
where:
Base-Base interactions energy: -280.771
where: short stacking energy: -137.301
Base-Backbone interact. energy: -0.610
local terms energy: -138.335413
where:
bonds (distance) C4'-P energy: -24.956
bonds (distance) P-C4' energy: -29.709
flat angles C4'-P-C4' energy: -23.781
flat angles P-C4'-P energy: -19.251
tors. eta vs tors. theta energy: -40.638
Dist. restrs. and SS energy: 6.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -310.401701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.401701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.836129 (E_RNA)
where:
Base-Base interactions energy: -185.716
where: short stacking energy: -87.440
Base-Backbone interact. energy: 0.650
local terms energy: -129.769412
where:
bonds (distance) C4'-P energy: -28.283
bonds (distance) P-C4' energy: -36.380
flat angles C4'-P-C4' energy: -23.983
flat angles P-C4'-P energy: -18.856
tors. eta vs tors. theta energy: -22.267
Dist. restrs. and SS energy: 4.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -278.099565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.099565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.157254 (E_RNA)
where:
Base-Base interactions energy: -172.402
where: short stacking energy: -66.791
Base-Backbone interact. energy: 3.536
local terms energy: -116.071651
where:
bonds (distance) C4'-P energy: -32.703
bonds (distance) P-C4' energy: -32.676
flat angles C4'-P-C4' energy: -25.830
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -5.929
Dist. restrs. and SS energy: 6.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -282.035279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.035279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.897745 (E_RNA)
where:
Base-Base interactions energy: -168.655
where: short stacking energy: -82.084
Base-Backbone interact. energy: -0.554
local terms energy: -123.689420
where:
bonds (distance) C4'-P energy: -27.987
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -28.855
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -16.026
Dist. restrs. and SS energy: 10.862 (S_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: 476
Temperature: 1.350000
Total energy: -290.409506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.409506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.052595 (E_RNA)
where:
Base-Base interactions energy: -181.791
where: short stacking energy: -90.052
Base-Backbone interact. energy: 0.076
local terms energy: -116.350130
where:
bonds (distance) C4'-P energy: -27.168
bonds (distance) P-C4' energy: -20.092
flat angles C4'-P-C4' energy: -32.328
flat angles P-C4'-P energy: -18.643
tors. eta vs tors. theta energy: -18.119
Dist. restrs. and SS energy: 7.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -570.103735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.103735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.712698 (E_RNA)
where:
Base-Base interactions energy: -394.449
where: short stacking energy: -170.702
Base-Backbone interact. energy: -0.633
local terms energy: -181.631083
where:
bonds (distance) C4'-P energy: -35.484
bonds (distance) P-C4' energy: -37.879
flat angles C4'-P-C4' energy: -38.134
flat angles P-C4'-P energy: -17.679
tors. eta vs tors. theta energy: -52.455
Dist. restrs. and SS energy: 6.609 (S_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: 477
Temperature: 0.950000
Total energy: -570.214337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.214337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.978418 (E_RNA)
where:
Base-Base interactions energy: -395.882
where: short stacking energy: -168.899
Base-Backbone interact. energy: -0.023
local terms energy: -180.072780
where:
bonds (distance) C4'-P energy: -26.545
bonds (distance) P-C4' energy: -37.228
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -27.127
tors. eta vs tors. theta energy: -54.583
Dist. restrs. and SS energy: 5.764 (S_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: 477
Temperature: 1.000000
Total energy: -559.840972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.840972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.546612 (E_RNA)
where:
Base-Base interactions energy: -391.714
where: short stacking energy: -177.425
Base-Backbone interact. energy: -0.088
local terms energy: -173.744588
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -31.875
flat angles C4'-P-C4' energy: -31.529
flat angles P-C4'-P energy: -28.137
tors. eta vs tors. theta energy: -56.354
Dist. restrs. and SS energy: 5.706 (S_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: 477
Temperature: 1.050000
Total energy: -524.576001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.576001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.007296 (E_RNA)
where:
Base-Base interactions energy: -351.800
where: short stacking energy: -157.434
Base-Backbone interact. energy: -0.164
local terms energy: -178.043109
where:
bonds (distance) C4'-P energy: -37.692
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -35.350
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -53.435
Dist. restrs. and SS energy: 5.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -496.688847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.688847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.551475 (E_RNA)
where:
Base-Base interactions energy: -343.460
where: short stacking energy: -144.767
Base-Backbone interact. energy: -0.145
local terms energy: -158.946893
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -30.859
flat angles C4'-P-C4' energy: -33.636
flat angles P-C4'-P energy: -25.381
tors. eta vs tors. theta energy: -45.234
Dist. restrs. and SS energy: 5.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -424.837417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.837417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.294675 (E_RNA)
where:
Base-Base interactions energy: -271.863
where: short stacking energy: -121.216
Base-Backbone interact. energy: -0.394
local terms energy: -159.038246
where:
bonds (distance) C4'-P energy: -30.569
bonds (distance) P-C4' energy: -31.194
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -39.679
Dist. restrs. and SS energy: 6.457 (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: 9
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -380.686682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.686682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.226170 (E_RNA)
where:
Base-Base interactions energy: -253.473
where: short stacking energy: -123.315
Base-Backbone interact. energy: 0.455
local terms energy: -132.208522
where:
bonds (distance) C4'-P energy: -24.641
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -28.497
flat angles P-C4'-P energy: -18.314
tors. eta vs tors. theta energy: -36.734
Dist. restrs. and SS energy: 4.539 (S_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: 477
Temperature: 1.250000
Total energy: -361.819235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.819235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.422204 (E_RNA)
where:
Base-Base interactions energy: -238.693
where: short stacking energy: -92.654
Base-Backbone interact. energy: -0.224
local terms energy: -128.863568
where:
bonds (distance) C4'-P energy: -28.444
bonds (distance) P-C4' energy: -32.622
flat angles C4'-P-C4' energy: -34.245
flat angles P-C4'-P energy: -15.588
tors. eta vs tors. theta energy: -17.965
Dist. restrs. and SS energy: 5.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -297.278519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.278519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.854261 (E_RNA)
where:
Base-Base interactions energy: -182.380
where: short stacking energy: -79.943
Base-Backbone interact. energy: 1.489
local terms energy: -122.963508
where:
bonds (distance) C4'-P energy: -27.780
bonds (distance) P-C4' energy: -36.079
flat angles C4'-P-C4' energy: -28.150
flat angles P-C4'-P energy: -18.671
tors. eta vs tors. theta energy: -12.283
Dist. restrs. and SS energy: 6.576 (S_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: 477
Temperature: 1.350000
Total energy: -241.260435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.260435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.430030 (E_RNA)
where:
Base-Base interactions energy: -148.283
where: short stacking energy: -76.829
Base-Backbone interact. energy: -0.587
local terms energy: -101.173552
where:
bonds (distance) C4'-P energy: -26.680
bonds (distance) P-C4' energy: -31.796
flat angles C4'-P-C4' energy: -16.830
flat angles P-C4'-P energy: -18.917
tors. eta vs tors. theta energy: -6.951
Dist. restrs. and SS energy: 8.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -588.850542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.850542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.953964 (E_RNA)
where:
Base-Base interactions energy: -398.444
where: short stacking energy: -169.200
Base-Backbone interact. energy: -0.133
local terms energy: -195.376824
where:
bonds (distance) C4'-P energy: -33.422
bonds (distance) P-C4' energy: -39.705
flat angles C4'-P-C4' energy: -38.597
flat angles P-C4'-P energy: -28.324
tors. eta vs tors. theta energy: -55.329
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -564.079101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.079101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.152259 (E_RNA)
where:
Base-Base interactions energy: -395.574
where: short stacking energy: -166.090
Base-Backbone interact. energy: -0.121
local terms energy: -174.457081
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -35.679
flat angles C4'-P-C4' energy: -34.800
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -53.596
Dist. restrs. and SS energy: 6.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -555.206898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.206898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.901152 (E_RNA)
where:
Base-Base interactions energy: -380.217
where: short stacking energy: -175.177
Base-Backbone interact. energy: -0.201
local terms energy: -180.483613
where:
bonds (distance) C4'-P energy: -35.452
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -35.124
flat angles P-C4'-P energy: -26.356
tors. eta vs tors. theta energy: -55.669
Dist. restrs. and SS energy: 5.694 (S_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: 478
Temperature: 1.050000
Total energy: -522.346454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.346454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.604153 (E_RNA)
where:
Base-Base interactions energy: -360.234
where: short stacking energy: -152.986
Base-Backbone interact. energy: -0.060
local terms energy: -167.309390
where:
bonds (distance) C4'-P energy: -29.838
bonds (distance) P-C4' energy: -32.555
flat angles C4'-P-C4' energy: -35.126
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -48.751
Dist. restrs. and SS energy: 5.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -479.074315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.074315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.584071 (E_RNA)
where:
Base-Base interactions energy: -327.985
where: short stacking energy: -146.626
Base-Backbone interact. energy: -0.348
local terms energy: -156.250913
where:
bonds (distance) C4'-P energy: -30.885
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -33.876
flat angles P-C4'-P energy: -22.942
tors. eta vs tors. theta energy: -38.014
Dist. restrs. and SS energy: 5.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -435.861686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.861686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.679023 (E_RNA)
where:
Base-Base interactions energy: -304.261
where: short stacking energy: -142.997
Base-Backbone interact. energy: -0.192
local terms energy: -137.225629
where:
bonds (distance) C4'-P energy: -21.628
bonds (distance) P-C4' energy: -28.656
flat angles C4'-P-C4' energy: -27.879
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -36.988
Dist. restrs. and SS energy: 5.817 (S_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: 478
Temperature: 1.200000
Total energy: -356.709900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.709900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.311607 (E_RNA)
where:
Base-Base interactions energy: -233.521
where: short stacking energy: -108.992
Base-Backbone interact. energy: -0.606
local terms energy: -130.184245
where:
bonds (distance) C4'-P energy: -25.988
bonds (distance) P-C4' energy: -35.860
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -24.411
Dist. restrs. and SS energy: 7.602 (S_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: 478
Temperature: 1.250000
Total energy: -361.918085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.918085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.181213 (E_RNA)
where:
Base-Base interactions energy: -248.243
where: short stacking energy: -118.782
Base-Backbone interact. energy: 1.513
local terms energy: -121.408645
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -23.465
flat angles C4'-P-C4' energy: -21.352
flat angles P-C4'-P energy: -22.465
tors. eta vs tors. theta energy: -31.659
Dist. restrs. and SS energy: 5.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -270.871559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.871559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.139590 (E_RNA)
where:
Base-Base interactions energy: -173.578
where: short stacking energy: -75.973
Base-Backbone interact. energy: 0.732
local terms energy: -105.521597
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -25.062
flat angles C4'-P-C4' energy: -27.423
flat angles P-C4'-P energy: -15.583
tors. eta vs tors. theta energy: -14.821
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -241.343540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.343540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.547349 (E_RNA)
where:
Base-Base interactions energy: -136.046
where: short stacking energy: -61.300
Base-Backbone interact. energy: 1.905
local terms energy: -113.407110
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -31.446
flat angles C4'-P-C4' energy: -33.873
flat angles P-C4'-P energy: -15.954
tors. eta vs tors. theta energy: -6.785
Dist. restrs. and SS energy: 6.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -580.998132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.998132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.072909 (E_RNA)
where:
Base-Base interactions energy: -396.783
where: short stacking energy: -181.160
Base-Backbone interact. energy: -0.048
local terms energy: -190.242575
where:
bonds (distance) C4'-P energy: -30.104
bonds (distance) P-C4' energy: -35.593
flat angles C4'-P-C4' energy: -40.273
flat angles P-C4'-P energy: -24.503
tors. eta vs tors. theta energy: -59.769
Dist. restrs. and SS energy: 6.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -572.366703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.366703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.571589 (E_RNA)
where:
Base-Base interactions energy: -388.559
where: short stacking energy: -172.854
Base-Backbone interact. energy: -0.152
local terms energy: -190.860771
where:
bonds (distance) C4'-P energy: -32.272
bonds (distance) P-C4' energy: -38.423
flat angles C4'-P-C4' energy: -39.900
flat angles P-C4'-P energy: -25.962
tors. eta vs tors. theta energy: -54.304
Dist. restrs. and SS energy: 7.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -543.249425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.249425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.232859 (E_RNA)
where:
Base-Base interactions energy: -370.212
where: short stacking energy: -163.499
Base-Backbone interact. energy: -0.339
local terms energy: -177.681915
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -39.111
flat angles C4'-P-C4' energy: -32.601
flat angles P-C4'-P energy: -23.041
tors. eta vs tors. theta energy: -53.510
Dist. restrs. and SS energy: 4.983 (S_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: 479
Temperature: 1.050000
Total energy: -507.183685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.183685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.794883 (E_RNA)
where:
Base-Base interactions energy: -353.578
where: short stacking energy: -154.563
Base-Backbone interact. energy: -1.242
local terms energy: -157.975009
where:
bonds (distance) C4'-P energy: -25.999
bonds (distance) P-C4' energy: -29.180
flat angles C4'-P-C4' energy: -36.696
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -45.618
Dist. restrs. and SS energy: 5.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -499.882510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.882510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.818727 (E_RNA)
where:
Base-Base interactions energy: -341.360
where: short stacking energy: -156.200
Base-Backbone interact. energy: 0.194
local terms energy: -167.221535
where:
bonds (distance) C4'-P energy: -33.334
bonds (distance) P-C4' energy: -34.593
flat angles C4'-P-C4' energy: -36.280
flat angles P-C4'-P energy: -19.103
tors. eta vs tors. theta energy: -43.912
Dist. restrs. and SS energy: 5.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -481.337321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.337321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.927586 (E_RNA)
where:
Base-Base interactions energy: -331.525
where: short stacking energy: -155.292
Base-Backbone interact. energy: -0.577
local terms energy: -154.825949
where:
bonds (distance) C4'-P energy: -32.213
bonds (distance) P-C4' energy: -29.663
flat angles C4'-P-C4' energy: -26.456
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -44.325
Dist. restrs. and SS energy: 5.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -361.439790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.439790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.063414 (E_RNA)
where:
Base-Base interactions energy: -235.694
where: short stacking energy: -101.894
Base-Backbone interact. energy: -1.918
local terms energy: -133.540804
where:
bonds (distance) C4'-P energy: -26.741
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -35.344
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -25.323
Dist. restrs. and SS energy: 7.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -381.597343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.597343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.775440 (E_RNA)
where:
Base-Base interactions energy: -234.612
where: short stacking energy: -120.678
Base-Backbone interact. energy: 0.440
local terms energy: -152.603490
where:
bonds (distance) C4'-P energy: -30.533
bonds (distance) P-C4' energy: -30.776
flat angles C4'-P-C4' energy: -33.020
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -38.082
Dist. restrs. and SS energy: 5.178 (S_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: 479
Temperature: 1.300000
Total energy: -271.221584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.221584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.304878 (E_RNA)
where:
Base-Base interactions energy: -161.821
where: short stacking energy: -74.401
Base-Backbone interact. energy: -2.511
local terms energy: -113.147846
where:
bonds (distance) C4'-P energy: -27.527
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -18.655
tors. eta vs tors. theta energy: -9.591
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -199.616805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.616805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.109811 (E_RNA)
where:
Base-Base interactions energy: -121.088
where: short stacking energy: -62.550
Base-Backbone interact. energy: -1.727
local terms energy: -81.295135
where:
bonds (distance) C4'-P energy: -16.596
bonds (distance) P-C4' energy: -32.132
flat angles C4'-P-C4' energy: -17.041
flat angles P-C4'-P energy: -14.393
tors. eta vs tors. theta energy: -1.133
Dist. restrs. and SS energy: 4.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -581.451908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.451908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.926582 (E_RNA)
where:
Base-Base interactions energy: -394.566
where: short stacking energy: -173.137
Base-Backbone interact. energy: -0.670
local terms energy: -192.691141
where:
bonds (distance) C4'-P energy: -34.468
bonds (distance) P-C4' energy: -38.036
flat angles C4'-P-C4' energy: -40.503
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -55.701
Dist. restrs. and SS energy: 6.475 (S_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: 480
Temperature: 0.950000
Total energy: -561.263942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.263942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.140056 (E_RNA)
where:
Base-Base interactions energy: -384.067
where: short stacking energy: -161.773
Base-Backbone interact. energy: -0.863
local terms energy: -182.209904
where:
bonds (distance) C4'-P energy: -35.591
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -36.459
flat angles P-C4'-P energy: -32.144
tors. eta vs tors. theta energy: -50.897
Dist. restrs. and SS energy: 5.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -541.990527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.990527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.022247 (E_RNA)
where:
Base-Base interactions energy: -378.272
where: short stacking energy: -160.185
Base-Backbone interact. energy: -0.308
local terms energy: -170.708854
where:
bonds (distance) C4'-P energy: -28.413
bonds (distance) P-C4' energy: -32.408
flat angles C4'-P-C4' energy: -36.027
flat angles P-C4'-P energy: -21.136
tors. eta vs tors. theta energy: -52.725
Dist. restrs. and SS energy: 6.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -505.479560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.479560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.350570 (E_RNA)
where:
Base-Base interactions energy: -358.101
where: short stacking energy: -159.918
Base-Backbone interact. energy: -0.196
local terms energy: -152.053965
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -44.192
Dist. restrs. and SS energy: 4.871 (S_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: 480
Temperature: 1.100000
Total energy: -495.509892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.509892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.027193 (E_RNA)
where:
Base-Base interactions energy: -329.880
where: short stacking energy: -149.055
Base-Backbone interact. energy: 0.254
local terms energy: -171.400873
where:
bonds (distance) C4'-P energy: -29.634
bonds (distance) P-C4' energy: -31.051
flat angles C4'-P-C4' energy: -37.657
flat angles P-C4'-P energy: -27.731
tors. eta vs tors. theta energy: -45.327
Dist. restrs. and SS energy: 5.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -501.825969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.825969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.695554 (E_RNA)
where:
Base-Base interactions energy: -347.409
where: short stacking energy: -139.896
Base-Backbone interact. energy: -0.486
local terms energy: -160.024165
where:
bonds (distance) C4'-P energy: -22.719
bonds (distance) P-C4' energy: -33.027
flat angles C4'-P-C4' energy: -40.668
flat angles P-C4'-P energy: -25.219
tors. eta vs tors. theta energy: -38.391
Dist. restrs. and SS energy: 5.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -369.642728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.642728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.723702 (E_RNA)
where:
Base-Base interactions energy: -233.192
where: short stacking energy: -106.720
Base-Backbone interact. energy: -1.834
local terms energy: -139.698037
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -32.663
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -18.760
tors. eta vs tors. theta energy: -31.897
Dist. restrs. and SS energy: 5.081 (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: 6
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -328.669768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.669768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.762129 (E_RNA)
where:
Base-Base interactions energy: -205.798
where: short stacking energy: -90.256
Base-Backbone interact. energy: -0.470
local terms energy: -130.037020
where:
bonds (distance) C4'-P energy: -18.944
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -26.998
tors. eta vs tors. theta energy: -20.972
Dist. restrs. and SS energy: 7.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -264.034500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.034500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.771286 (E_RNA)
where:
Base-Base interactions energy: -165.151
where: short stacking energy: -88.236
Base-Backbone interact. energy: 1.083
local terms energy: -109.703764
where:
bonds (distance) C4'-P energy: -21.687
bonds (distance) P-C4' energy: -29.330
flat angles C4'-P-C4' energy: -27.811
flat angles P-C4'-P energy: -12.707
tors. eta vs tors. theta energy: -18.169
Dist. restrs. and SS energy: 9.737 (S_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: 480
Temperature: 1.350000
Total energy: -243.976292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.976292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.684538 (E_RNA)
where:
Base-Base interactions energy: -150.544
where: short stacking energy: -57.164
Base-Backbone interact. energy: -1.394
local terms energy: -96.746454
where:
bonds (distance) C4'-P energy: -20.111
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -28.888
flat angles P-C4'-P energy: -11.137
tors. eta vs tors. theta energy: -5.757
Dist. restrs. and SS energy: 4.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -567.255350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.255350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.972418 (E_RNA)
where:
Base-Base interactions energy: -396.547
where: short stacking energy: -170.471
Base-Backbone interact. energy: -0.007
local terms energy: -176.418166
where:
bonds (distance) C4'-P energy: -33.380
bonds (distance) P-C4' energy: -35.349
flat angles C4'-P-C4' energy: -30.850
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -54.913
Dist. restrs. and SS energy: 5.717 (S_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: 481
Temperature: 0.950000
Total energy: -578.050361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.050361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.472383 (E_RNA)
where:
Base-Base interactions energy: -394.073
where: short stacking energy: -167.544
Base-Backbone interact. energy: -0.794
local terms energy: -188.605336
where:
bonds (distance) C4'-P energy: -37.212
bonds (distance) P-C4' energy: -37.381
flat angles C4'-P-C4' energy: -36.808
flat angles P-C4'-P energy: -23.956
tors. eta vs tors. theta energy: -53.249
Dist. restrs. and SS energy: 5.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -551.219017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.219017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.418542 (E_RNA)
where:
Base-Base interactions energy: -392.532
where: short stacking energy: -169.176
Base-Backbone interact. energy: -0.415
local terms energy: -164.471464
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -23.016
flat angles C4'-P-C4' energy: -38.046
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -52.539
Dist. restrs. and SS energy: 6.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -525.471954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.471954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.757825 (E_RNA)
where:
Base-Base interactions energy: -366.330
where: short stacking energy: -157.954
Base-Backbone interact. energy: -0.413
local terms energy: -166.015074
where:
bonds (distance) C4'-P energy: -27.729
bonds (distance) P-C4' energy: -28.648
flat angles C4'-P-C4' energy: -30.044
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -54.960
Dist. restrs. and SS energy: 7.286 (S_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: 481
Temperature: 1.100000
Total energy: -477.816324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.816324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.679572 (E_RNA)
where:
Base-Base interactions energy: -320.192
where: short stacking energy: -143.247
Base-Backbone interact. energy: -1.380
local terms energy: -162.107482
where:
bonds (distance) C4'-P energy: -32.949
bonds (distance) P-C4' energy: -33.890
flat angles C4'-P-C4' energy: -33.739
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -40.288
Dist. restrs. and SS energy: 5.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -487.481469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.481469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.917609 (E_RNA)
where:
Base-Base interactions energy: -341.963
where: short stacking energy: -140.691
Base-Backbone interact. energy: 1.808
local terms energy: -152.762160
where:
bonds (distance) C4'-P energy: -34.819
bonds (distance) P-C4' energy: -30.307
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -16.904
tors. eta vs tors. theta energy: -38.561
Dist. restrs. and SS energy: 5.436 (S_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: 481
Temperature: 1.200000
Total energy: -351.301091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.301091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.056285 (E_RNA)
where:
Base-Base interactions energy: -207.007
where: short stacking energy: -110.653
Base-Backbone interact. energy: -1.071
local terms energy: -148.978960
where:
bonds (distance) C4'-P energy: -36.651
bonds (distance) P-C4' energy: -25.869
flat angles C4'-P-C4' energy: -31.420
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -33.198
Dist. restrs. and SS energy: 5.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -330.732858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.732858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.980123 (E_RNA)
where:
Base-Base interactions energy: -220.147
where: short stacking energy: -84.866
Base-Backbone interact. energy: 0.077
local terms energy: -117.910884
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -14.198
tors. eta vs tors. theta energy: -19.083
Dist. restrs. and SS energy: 7.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -298.553090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.553090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.697001 (E_RNA)
where:
Base-Base interactions energy: -167.497
where: short stacking energy: -82.659
Base-Backbone interact. energy: -1.409
local terms energy: -135.790780
where:
bonds (distance) C4'-P energy: -36.079
bonds (distance) P-C4' energy: -34.697
flat angles C4'-P-C4' energy: -25.525
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -17.565
Dist. restrs. and SS energy: 6.144 (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: 5
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -252.265769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.265769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.310852 (E_RNA)
where:
Base-Base interactions energy: -152.313
where: short stacking energy: -77.636
Base-Backbone interact. energy: -0.392
local terms energy: -104.606043
where:
bonds (distance) C4'-P energy: -25.222
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -34.765
flat angles P-C4'-P energy: -7.167
tors. eta vs tors. theta energy: -9.888
Dist. restrs. and SS energy: 5.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -572.199274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.199274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.485814 (E_RNA)
where:
Base-Base interactions energy: -392.150
where: short stacking energy: -165.026
Base-Backbone interact. energy: -0.194
local terms energy: -186.141223
where:
bonds (distance) C4'-P energy: -33.467
bonds (distance) P-C4' energy: -32.268
flat angles C4'-P-C4' energy: -40.979
flat angles P-C4'-P energy: -27.536
tors. eta vs tors. theta energy: -51.891
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -576.981100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.981100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.268011 (E_RNA)
where:
Base-Base interactions energy: -399.032
where: short stacking energy: -171.557
Base-Backbone interact. energy: -0.008
local terms energy: -183.783182
where:
bonds (distance) C4'-P energy: -27.805
bonds (distance) P-C4' energy: -37.003
flat angles C4'-P-C4' energy: -37.443
flat angles P-C4'-P energy: -28.720
tors. eta vs tors. theta energy: -52.813
Dist. restrs. and SS energy: 5.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -559.000869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.000869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.337420 (E_RNA)
where:
Base-Base interactions energy: -387.185
where: short stacking energy: -173.876
Base-Backbone interact. energy: -0.349
local terms energy: -177.803707
where:
bonds (distance) C4'-P energy: -26.158
bonds (distance) P-C4' energy: -35.514
flat angles C4'-P-C4' energy: -34.680
flat angles P-C4'-P energy: -26.407
tors. eta vs tors. theta energy: -55.044
Dist. restrs. and SS energy: 6.337 (S_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: 482
Temperature: 1.050000
Total energy: -530.215538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.215538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.891409 (E_RNA)
where:
Base-Base interactions energy: -362.350
where: short stacking energy: -153.915
Base-Backbone interact. energy: -0.204
local terms energy: -173.336734
where:
bonds (distance) C4'-P energy: -35.352
bonds (distance) P-C4' energy: -30.634
flat angles C4'-P-C4' energy: -35.350
flat angles P-C4'-P energy: -26.440
tors. eta vs tors. theta energy: -45.559
Dist. restrs. and SS energy: 5.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -491.554332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.554332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.252376 (E_RNA)
where:
Base-Base interactions energy: -333.691
where: short stacking energy: -140.969
Base-Backbone interact. energy: 0.557
local terms energy: -164.406691
where:
bonds (distance) C4'-P energy: -28.547
bonds (distance) P-C4' energy: -35.477
flat angles C4'-P-C4' energy: -34.850
flat angles P-C4'-P energy: -21.658
tors. eta vs tors. theta energy: -43.874
Dist. restrs. and SS energy: 5.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -463.910919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.910919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.639815 (E_RNA)
where:
Base-Base interactions energy: -307.428
where: short stacking energy: -134.383
Base-Backbone interact. energy: -1.047
local terms energy: -164.206660
where:
bonds (distance) C4'-P energy: -29.685
bonds (distance) P-C4' energy: -35.681
flat angles C4'-P-C4' energy: -35.593
flat angles P-C4'-P energy: -26.807
tors. eta vs tors. theta energy: -36.441
Dist. restrs. and SS energy: 5.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.042 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -369.117883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.117883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.383064 (E_RNA)
where:
Base-Base interactions energy: -221.464
where: short stacking energy: -103.130
Base-Backbone interact. energy: -0.731
local terms energy: -151.188594
where:
bonds (distance) C4'-P energy: -33.593
bonds (distance) P-C4' energy: -34.832
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -21.634
tors. eta vs tors. theta energy: -27.661
Dist. restrs. and SS energy: 4.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -303.514156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.514156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.735917 (E_RNA)
where:
Base-Base interactions energy: -194.520
where: short stacking energy: -79.491
Base-Backbone interact. energy: -0.448
local terms energy: -115.260087
where:
bonds (distance) C4'-P energy: -33.117
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -19.994
flat angles P-C4'-P energy: -12.959
tors. eta vs tors. theta energy: -22.702
Dist. restrs. and SS energy: 6.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -276.029144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.029144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.800004 (E_RNA)
where:
Base-Base interactions energy: -151.934
where: short stacking energy: -79.788
Base-Backbone interact. energy: -0.911
local terms energy: -127.993169
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -28.655
flat angles C4'-P-C4' energy: -27.118
flat angles P-C4'-P energy: -25.418
tors. eta vs tors. theta energy: -20.334
Dist. restrs. and SS energy: 4.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -241.884168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.884168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.517207 (E_RNA)
where:
Base-Base interactions energy: -140.567
where: short stacking energy: -78.385
Base-Backbone interact. energy: 0.032
local terms energy: -106.982098
where:
bonds (distance) C4'-P energy: -32.247
bonds (distance) P-C4' energy: -30.597
flat angles C4'-P-C4' energy: -23.392
flat angles P-C4'-P energy: -12.777
tors. eta vs tors. theta energy: -7.969
Dist. restrs. and SS energy: 5.633 (S_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: 483
Temperature: 0.900000
Total energy: -577.153657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.153657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.281841 (E_RNA)
where:
Base-Base interactions energy: -397.969
where: short stacking energy: -173.268
Base-Backbone interact. energy: -0.686
local terms energy: -184.626751
where:
bonds (distance) C4'-P energy: -26.328
bonds (distance) P-C4' energy: -37.276
flat angles C4'-P-C4' energy: -38.681
flat angles P-C4'-P energy: -28.458
tors. eta vs tors. theta energy: -53.885
Dist. restrs. and SS energy: 6.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -574.072475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.072475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.501283 (E_RNA)
where:
Base-Base interactions energy: -387.752
where: short stacking energy: -174.219
Base-Backbone interact. energy: -0.143
local terms energy: -192.606102
where:
bonds (distance) C4'-P energy: -30.521
bonds (distance) P-C4' energy: -34.068
flat angles C4'-P-C4' energy: -41.653
flat angles P-C4'-P energy: -27.569
tors. eta vs tors. theta energy: -58.795
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -551.768499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.768499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.662766 (E_RNA)
where:
Base-Base interactions energy: -378.193
where: short stacking energy: -165.526
Base-Backbone interact. energy: -0.160
local terms energy: -178.764873
where:
bonds (distance) C4'-P energy: -26.204
bonds (distance) P-C4' energy: -31.527
flat angles C4'-P-C4' energy: -39.023
flat angles P-C4'-P energy: -27.021
tors. eta vs tors. theta energy: -54.990
Dist. restrs. and SS energy: 4.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -514.677603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.677603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.664434 (E_RNA)
where:
Base-Base interactions energy: -342.065
where: short stacking energy: -164.530
Base-Backbone interact. energy: 0.657
local terms energy: -180.256371
where:
bonds (distance) C4'-P energy: -38.365
bonds (distance) P-C4' energy: -37.956
flat angles C4'-P-C4' energy: -34.729
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -46.487
Dist. restrs. and SS energy: 6.987 (S_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: 483
Temperature: 1.100000
Total energy: -489.128667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.128667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.917206 (E_RNA)
where:
Base-Base interactions energy: -321.495
where: short stacking energy: -143.361
Base-Backbone interact. energy: 0.111
local terms energy: -174.872646
where:
bonds (distance) C4'-P energy: -37.349
bonds (distance) P-C4' energy: -33.231
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -45.762
Dist. restrs. and SS energy: 5.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -474.707838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.707838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.624717 (E_RNA)
where:
Base-Base interactions energy: -324.517
where: short stacking energy: -152.564
Base-Backbone interact. energy: -1.142
local terms energy: -156.145543
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -33.151
flat angles C4'-P-C4' energy: -32.291
flat angles P-C4'-P energy: -22.558
tors. eta vs tors. theta energy: -40.068
Dist. restrs. and SS energy: 5.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -340.777497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.777497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.790533 (E_RNA)
where:
Base-Base interactions energy: -203.254
where: short stacking energy: -94.504
Base-Backbone interact. energy: -0.658
local terms energy: -142.878558
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -31.960
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -26.030
Dist. restrs. and SS energy: 6.013 (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: 6
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -310.664506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.664506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.552560 (E_RNA)
where:
Base-Base interactions energy: -206.869
where: short stacking energy: -87.309
Base-Backbone interact. energy: -0.976
local terms energy: -109.707946
where:
bonds (distance) C4'-P energy: -27.475
bonds (distance) P-C4' energy: -26.311
flat angles C4'-P-C4' energy: -27.267
flat angles P-C4'-P energy: -14.073
tors. eta vs tors. theta energy: -14.581
Dist. restrs. and SS energy: 6.888 (S_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: 483
Temperature: 1.300000
Total energy: -304.815040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.815040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.967887 (E_RNA)
where:
Base-Base interactions energy: -184.037
where: short stacking energy: -92.821
Base-Backbone interact. energy: -0.001
local terms energy: -126.929964
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -32.372
flat angles C4'-P-C4' energy: -24.295
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -21.779
Dist. restrs. and SS energy: 6.153 (S_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: 483
Temperature: 1.350000
Total energy: -196.160744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.160744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.914070 (E_RNA)
where:
Base-Base interactions energy: -108.309
where: short stacking energy: -56.553
Base-Backbone interact. energy: 2.191
local terms energy: -94.796122
where:
bonds (distance) C4'-P energy: -21.584
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -23.582
flat angles P-C4'-P energy: -11.137
tors. eta vs tors. theta energy: -7.335
Dist. restrs. and SS energy: 4.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -590.296434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.296434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.306315 (E_RNA)
where:
Base-Base interactions energy: -403.955
where: short stacking energy: -185.777
Base-Backbone interact. energy: -0.957
local terms energy: -191.394105
where:
bonds (distance) C4'-P energy: -32.641
bonds (distance) P-C4' energy: -34.611
flat angles C4'-P-C4' energy: -37.001
flat angles P-C4'-P energy: -28.433
tors. eta vs tors. theta energy: -58.709
Dist. restrs. and SS energy: 6.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -560.206157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.206157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.195322 (E_RNA)
where:
Base-Base interactions energy: -390.820
where: short stacking energy: -166.969
Base-Backbone interact. energy: -0.005
local terms energy: -176.370487
where:
bonds (distance) C4'-P energy: -31.906
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -36.958
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -55.111
Dist. restrs. and SS energy: 6.989 (S_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: 484
Temperature: 1.000000
Total energy: -554.530124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.530124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.434917 (E_RNA)
where:
Base-Base interactions energy: -382.403
where: short stacking energy: -170.469
Base-Backbone interact. energy: -1.120
local terms energy: -177.307175
where:
bonds (distance) C4'-P energy: -30.175
bonds (distance) P-C4' energy: -36.340
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -26.633
tors. eta vs tors. theta energy: -51.930
Dist. restrs. and SS energy: 5.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -504.737380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.737380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.795081 (E_RNA)
where:
Base-Base interactions energy: -331.843
where: short stacking energy: -150.339
Base-Backbone interact. energy: 0.904
local terms energy: -179.856522
where:
bonds (distance) C4'-P energy: -32.478
bonds (distance) P-C4' energy: -33.805
flat angles C4'-P-C4' energy: -40.501
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -49.204
Dist. restrs. and SS energy: 6.058 (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: 1
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -485.251680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.251680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.353054 (E_RNA)
where:
Base-Base interactions energy: -334.563
where: short stacking energy: -129.597
Base-Backbone interact. energy: -0.250
local terms energy: -156.540385
where:
bonds (distance) C4'-P energy: -29.700
bonds (distance) P-C4' energy: -31.652
flat angles C4'-P-C4' energy: -38.541
flat angles P-C4'-P energy: -23.229
tors. eta vs tors. theta energy: -33.419
Dist. restrs. and SS energy: 6.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -433.124468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.124468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.894805 (E_RNA)
where:
Base-Base interactions energy: -295.255
where: short stacking energy: -131.231
Base-Backbone interact. energy: 1.660
local terms energy: -145.300101
where:
bonds (distance) C4'-P energy: -27.590
bonds (distance) P-C4' energy: -29.561
flat angles C4'-P-C4' energy: -28.270
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -36.925
Dist. restrs. and SS energy: 5.770 (S_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: 484
Temperature: 1.200000
Total energy: -375.456792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.456792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.529756 (E_RNA)
where:
Base-Base interactions energy: -260.612
where: short stacking energy: -112.658
Base-Backbone interact. energy: -0.427
local terms energy: -119.116367
where:
bonds (distance) C4'-P energy: -29.425
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -29.005
flat angles P-C4'-P energy: -10.955
tors. eta vs tors. theta energy: -24.018
Dist. restrs. and SS energy: 4.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -272.596916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.596916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.999154 (E_RNA)
where:
Base-Base interactions energy: -172.653
where: short stacking energy: -81.753
Base-Backbone interact. energy: 1.058
local terms energy: -106.404236
where:
bonds (distance) C4'-P energy: -32.908
bonds (distance) P-C4' energy: -26.322
flat angles C4'-P-C4' energy: -20.588
flat angles P-C4'-P energy: -12.207
tors. eta vs tors. theta energy: -14.380
Dist. restrs. and SS energy: 5.402 (S_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: 484
Temperature: 1.300000
Total energy: -292.709689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.709689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.103924 (E_RNA)
where:
Base-Base interactions energy: -181.672
where: short stacking energy: -92.744
Base-Backbone interact. energy: -0.158
local terms energy: -116.273582
where:
bonds (distance) C4'-P energy: -31.267
bonds (distance) P-C4' energy: -17.688
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -15.968
Dist. restrs. and SS energy: 5.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -171.397958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.397958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.693103 (E_RNA)
where:
Base-Base interactions energy: -81.591
where: short stacking energy: -44.041
Base-Backbone interact. energy: 0.744
local terms energy: -101.845909
where:
bonds (distance) C4'-P energy: -17.123
bonds (distance) P-C4' energy: -33.512
flat angles C4'-P-C4' energy: -32.493
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: -0.029
Dist. restrs. and SS energy: 11.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -594.247119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.247119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.039056 (E_RNA)
where:
Base-Base interactions energy: -405.183
where: short stacking energy: -180.699
Base-Backbone interact. energy: -0.058
local terms energy: -194.797913
where:
bonds (distance) C4'-P energy: -34.606
bonds (distance) P-C4' energy: -38.220
flat angles C4'-P-C4' energy: -37.526
flat angles P-C4'-P energy: -27.910
tors. eta vs tors. theta energy: -56.536
Dist. restrs. and SS energy: 5.792 (S_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: 485
Temperature: 0.950000
Total energy: -560.501262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.501262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.423969 (E_RNA)
where:
Base-Base interactions energy: -381.294
where: short stacking energy: -170.852
Base-Backbone interact. energy: -0.469
local terms energy: -183.661196
where:
bonds (distance) C4'-P energy: -33.478
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -38.730
flat angles P-C4'-P energy: -27.620
tors. eta vs tors. theta energy: -56.245
Dist. restrs. and SS energy: 4.923 (S_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: 485
Temperature: 1.000000
Total energy: -533.799356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.799356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.655144 (E_RNA)
where:
Base-Base interactions energy: -374.647
where: short stacking energy: -156.614
Base-Backbone interact. energy: -0.028
local terms energy: -166.980252
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -36.461
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -23.328
tors. eta vs tors. theta energy: -51.246
Dist. restrs. and SS energy: 7.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -487.927201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.927201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.932952 (E_RNA)
where:
Base-Base interactions energy: -322.123
where: short stacking energy: -147.297
Base-Backbone interact. energy: -0.038
local terms energy: -171.145097
where:
bonds (distance) C4'-P energy: -27.518
bonds (distance) P-C4' energy: -22.798
flat angles C4'-P-C4' energy: -42.021
flat angles P-C4'-P energy: -31.603
tors. eta vs tors. theta energy: -47.205
Dist. restrs. and SS energy: 5.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -515.771721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.771721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.531660 (E_RNA)
where:
Base-Base interactions energy: -347.771
where: short stacking energy: -152.325
Base-Backbone interact. energy: -0.099
local terms energy: -173.660909
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -31.311
flat angles C4'-P-C4' energy: -38.251
flat angles P-C4'-P energy: -20.924
tors. eta vs tors. theta energy: -55.737
Dist. restrs. and SS energy: 5.760 (S_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: 485
Temperature: 1.150000
Total energy: -434.729674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.729674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.500904 (E_RNA)
where:
Base-Base interactions energy: -293.933
where: short stacking energy: -138.938
Base-Backbone interact. energy: -0.227
local terms energy: -147.023360
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -27.383
flat angles C4'-P-C4' energy: -33.293
flat angles P-C4'-P energy: -26.855
tors. eta vs tors. theta energy: -36.851
Dist. restrs. and SS energy: 5.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -365.580670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.580670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.587710 (E_RNA)
where:
Base-Base interactions energy: -246.661
where: short stacking energy: -105.150
Base-Backbone interact. energy: 1.897
local terms energy: -126.823572
where:
bonds (distance) C4'-P energy: -29.824
bonds (distance) P-C4' energy: -34.850
flat angles C4'-P-C4' energy: -23.021
flat angles P-C4'-P energy: -15.921
tors. eta vs tors. theta energy: -23.208
Dist. restrs. and SS energy: 6.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -297.248829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.248829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.597040 (E_RNA)
where:
Base-Base interactions energy: -173.222
where: short stacking energy: -101.862
Base-Backbone interact. energy: -0.483
local terms energy: -129.892406
where:
bonds (distance) C4'-P energy: -25.844
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -32.689
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -21.962
Dist. restrs. and SS energy: 6.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -258.636394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.636394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.284184 (E_RNA)
where:
Base-Base interactions energy: -166.547
where: short stacking energy: -60.071
Base-Backbone interact. energy: -0.123
local terms energy: -101.613790
where:
bonds (distance) C4'-P energy: -27.617
bonds (distance) P-C4' energy: -32.087
flat angles C4'-P-C4' energy: -28.489
flat angles P-C4'-P energy: -7.905
tors. eta vs tors. theta energy: -5.516
Dist. restrs. and SS energy: 9.648 (S_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: 485
Temperature: 1.350000
Total energy: -198.330020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.330020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.350139 (E_RNA)
where:
Base-Base interactions energy: -104.241
where: short stacking energy: -44.291
Base-Backbone interact. energy: 0.960
local terms energy: -101.494552
where:
bonds (distance) C4'-P energy: -34.030
bonds (distance) P-C4' energy: -20.275
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -15.361
tors. eta vs tors. theta energy: 1.444
Dist. restrs. and SS energy: 6.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -578.187048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.187048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.393251 (E_RNA)
where:
Base-Base interactions energy: -399.856
where: short stacking energy: -189.045
Base-Backbone interact. energy: -0.428
local terms energy: -184.109216
where:
bonds (distance) C4'-P energy: -26.973
bonds (distance) P-C4' energy: -36.072
flat angles C4'-P-C4' energy: -39.091
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -59.240
Dist. restrs. and SS energy: 6.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -579.338320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.338320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.484596 (E_RNA)
where:
Base-Base interactions energy: -401.675
where: short stacking energy: -181.027
Base-Backbone interact. energy: -0.061
local terms energy: -184.748286
where:
bonds (distance) C4'-P energy: -32.845
bonds (distance) P-C4' energy: -31.010
flat angles C4'-P-C4' energy: -38.583
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -59.323
Dist. restrs. and SS energy: 7.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -506.877728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.877728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.774520 (E_RNA)
where:
Base-Base interactions energy: -343.530
where: short stacking energy: -151.885
Base-Backbone interact. energy: -0.052
local terms energy: -169.192632
where:
bonds (distance) C4'-P energy: -31.139
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -33.245
flat angles P-C4'-P energy: -28.385
tors. eta vs tors. theta energy: -48.404
Dist. restrs. and SS energy: 5.897 (S_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: 486
Temperature: 1.050000
Total energy: -545.732645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.732645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.569219 (E_RNA)
where:
Base-Base interactions energy: -378.645
where: short stacking energy: -169.354
Base-Backbone interact. energy: -0.049
local terms energy: -172.875547
where:
bonds (distance) C4'-P energy: -31.984
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -32.617
flat angles P-C4'-P energy: -23.544
tors. eta vs tors. theta energy: -53.490
Dist. restrs. and SS energy: 5.837 (S_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: 486
Temperature: 1.100000
Total energy: -513.926672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.926672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.061855 (E_RNA)
where:
Base-Base interactions energy: -353.053
where: short stacking energy: -150.446
Base-Backbone interact. energy: -0.514
local terms energy: -166.494413
where:
bonds (distance) C4'-P energy: -30.460
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -34.559
flat angles P-C4'-P energy: -27.932
tors. eta vs tors. theta energy: -47.199
Dist. restrs. and SS energy: 6.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -479.891633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.891633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.433861 (E_RNA)
where:
Base-Base interactions energy: -321.154
where: short stacking energy: -137.282
Base-Backbone interact. energy: -0.775
local terms energy: -165.638524
where:
bonds (distance) C4'-P energy: -30.239
bonds (distance) P-C4' energy: -36.945
flat angles C4'-P-C4' energy: -36.928
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -40.080
Dist. restrs. and SS energy: 6.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -414.122481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.122481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.633872 (E_RNA)
where:
Base-Base interactions energy: -273.545
where: short stacking energy: -121.615
Base-Backbone interact. energy: -0.096
local terms energy: -145.992270
where:
bonds (distance) C4'-P energy: -30.120
bonds (distance) P-C4' energy: -34.521
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -19.454
tors. eta vs tors. theta energy: -33.147
Dist. restrs. and SS energy: 5.511 (S_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: 486
Temperature: 1.250000
Total energy: -336.114369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.114369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.663198 (E_RNA)
where:
Base-Base interactions energy: -204.265
where: short stacking energy: -105.560
Base-Backbone interact. energy: -0.601
local terms energy: -137.797799
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -29.867
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -28.135
Dist. restrs. and SS energy: 6.549 (S_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: 486
Temperature: 1.300000
Total energy: -266.801707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.801707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.543864 (E_RNA)
where:
Base-Base interactions energy: -168.335
where: short stacking energy: -86.712
Base-Backbone interact. energy: 0.241
local terms energy: -105.449477
where:
bonds (distance) C4'-P energy: -22.964
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -26.093
flat angles P-C4'-P energy: -13.106
tors. eta vs tors. theta energy: -18.834
Dist. restrs. and SS energy: 6.742 (S_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: 486
Temperature: 1.350000
Total energy: -203.970731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.970731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.803861 (E_RNA)
where:
Base-Base interactions energy: -108.752
where: short stacking energy: -62.392
Base-Backbone interact. energy: -0.680
local terms energy: -102.371944
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -20.737
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -18.302
tors. eta vs tors. theta energy: -8.818
Dist. restrs. and SS energy: 7.833 (S_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: 487
Temperature: 0.900000
Total energy: -579.493992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.493992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.342464 (E_RNA)
where:
Base-Base interactions energy: -397.104
where: short stacking energy: -185.374
Base-Backbone interact. energy: -0.137
local terms energy: -189.101382
where:
bonds (distance) C4'-P energy: -35.321
bonds (distance) P-C4' energy: -35.306
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -28.311
tors. eta vs tors. theta energy: -55.839
Dist. restrs. and SS energy: 6.848 (S_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: 487
Temperature: 0.950000
Total energy: -560.679134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.679134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.576179 (E_RNA)
where:
Base-Base interactions energy: -370.669
where: short stacking energy: -175.169
Base-Backbone interact. energy: -0.092
local terms energy: -194.814522
where:
bonds (distance) C4'-P energy: -38.069
bonds (distance) P-C4' energy: -34.301
flat angles C4'-P-C4' energy: -34.362
flat angles P-C4'-P energy: -30.402
tors. eta vs tors. theta energy: -57.681
Dist. restrs. and SS energy: 4.897 (S_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: 487
Temperature: 1.000000
Total energy: -512.229761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.229761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.945689 (E_RNA)
where:
Base-Base interactions energy: -341.791
where: short stacking energy: -159.945
Base-Backbone interact. energy: -0.217
local terms energy: -174.938284
where:
bonds (distance) C4'-P energy: -34.506
bonds (distance) P-C4' energy: -37.126
flat angles C4'-P-C4' energy: -27.088
flat angles P-C4'-P energy: -27.446
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 4.716 (S_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: 487
Temperature: 1.050000
Total energy: -520.981226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.981226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.387896 (E_RNA)
where:
Base-Base interactions energy: -352.037
where: short stacking energy: -152.591
Base-Backbone interact. energy: -0.562
local terms energy: -173.789374
where:
bonds (distance) C4'-P energy: -34.553
bonds (distance) P-C4' energy: -31.754
flat angles C4'-P-C4' energy: -36.728
flat angles P-C4'-P energy: -20.457
tors. eta vs tors. theta energy: -50.297
Dist. restrs. and SS energy: 5.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -524.163251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.163251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.980745 (E_RNA)
where:
Base-Base interactions energy: -360.209
where: short stacking energy: -150.146
Base-Backbone interact. energy: -0.313
local terms energy: -168.458217
where:
bonds (distance) C4'-P energy: -27.002
bonds (distance) P-C4' energy: -29.842
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -27.250
tors. eta vs tors. theta energy: -51.211
Dist. restrs. and SS energy: 4.817 (S_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: 487
Temperature: 1.150000
Total energy: -428.255249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.255249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.191155 (E_RNA)
where:
Base-Base interactions energy: -284.968
where: short stacking energy: -124.986
Base-Backbone interact. energy: -0.756
local terms energy: -152.618652
where:
bonds (distance) C4'-P energy: -35.476
bonds (distance) P-C4' energy: -27.241
flat angles C4'-P-C4' energy: -36.612
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -33.571
Dist. restrs. and SS energy: 8.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -413.917714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.917714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.686203 (E_RNA)
where:
Base-Base interactions energy: -279.141
where: short stacking energy: -115.827
Base-Backbone interact. energy: -1.155
local terms energy: -138.389845
where:
bonds (distance) C4'-P energy: -34.083
bonds (distance) P-C4' energy: -34.786
flat angles C4'-P-C4' energy: -21.786
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -28.409
Dist. restrs. and SS energy: 4.768 (S_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: 487
Temperature: 1.250000
Total energy: -326.518427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.518427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.269295 (E_RNA)
where:
Base-Base interactions energy: -204.950
where: short stacking energy: -98.631
Base-Backbone interact. energy: -0.660
local terms energy: -126.659692
where:
bonds (distance) C4'-P energy: -23.409
bonds (distance) P-C4' energy: -28.224
flat angles C4'-P-C4' energy: -30.716
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -22.538
Dist. restrs. and SS energy: 5.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -282.233878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.233878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.332548 (E_RNA)
where:
Base-Base interactions energy: -176.545
where: short stacking energy: -70.383
Base-Backbone interact. energy: 0.469
local terms energy: -111.256235
where:
bonds (distance) C4'-P energy: -24.471
bonds (distance) P-C4' energy: -27.730
flat angles C4'-P-C4' energy: -23.619
flat angles P-C4'-P energy: -14.267
tors. eta vs tors. theta energy: -21.170
Dist. restrs. and SS energy: 5.099 (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: 5
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -171.723602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.723602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.445033 (E_RNA)
where:
Base-Base interactions energy: -91.607
where: short stacking energy: -51.626
Base-Backbone interact. energy: -1.083
local terms energy: -90.755256
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -24.641
flat angles C4'-P-C4' energy: -15.205
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -4.018
Dist. restrs. and SS energy: 11.721 (S_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: 488
Temperature: 0.900000
Total energy: -582.134169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.134169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.312853 (E_RNA)
where:
Base-Base interactions energy: -394.078
where: short stacking energy: -181.881
Base-Backbone interact. energy: -0.004
local terms energy: -194.230469
where:
bonds (distance) C4'-P energy: -29.292
bonds (distance) P-C4' energy: -38.942
flat angles C4'-P-C4' energy: -38.013
flat angles P-C4'-P energy: -28.924
tors. eta vs tors. theta energy: -59.059
Dist. restrs. and SS energy: 6.179 (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: 488
Temperature: 0.950000
Total energy: -572.799749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.799749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.127489 (E_RNA)
where:
Base-Base interactions energy: -392.817
where: short stacking energy: -173.114
Base-Backbone interact. energy: -0.355
local terms energy: -185.955665
where:
bonds (distance) C4'-P energy: -28.885
bonds (distance) P-C4' energy: -34.998
flat angles C4'-P-C4' energy: -39.348
flat angles P-C4'-P energy: -25.946
tors. eta vs tors. theta energy: -56.779
Dist. restrs. and SS energy: 6.328 (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: 1
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -540.937690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.937690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.280339 (E_RNA)
where:
Base-Base interactions energy: -368.380
where: short stacking energy: -168.489
Base-Backbone interact. energy: -0.806
local terms energy: -178.093800
where:
bonds (distance) C4'-P energy: -33.068
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -35.061
flat angles P-C4'-P energy: -26.300
tors. eta vs tors. theta energy: -55.081
Dist. restrs. and SS energy: 6.343 (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: 8
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -528.140580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.140580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.325772 (E_RNA)
where:
Base-Base interactions energy: -352.857
where: short stacking energy: -157.408
Base-Backbone interact. energy: -0.001
local terms energy: -179.468216
where:
bonds (distance) C4'-P energy: -32.554
bonds (distance) P-C4' energy: -30.837
flat angles C4'-P-C4' energy: -35.769
flat angles P-C4'-P energy: -28.819
tors. eta vs tors. theta energy: -51.489
Dist. restrs. and SS energy: 4.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -524.298779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.298779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.519563 (E_RNA)
where:
Base-Base interactions energy: -368.441
where: short stacking energy: -138.800
Base-Backbone interact. energy: -0.459
local terms energy: -161.884682
where:
bonds (distance) C4'-P energy: -29.339
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -32.527
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -45.698
Dist. restrs. and SS energy: 6.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -406.720087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.720087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.890862 (E_RNA)
where:
Base-Base interactions energy: -265.615
where: short stacking energy: -116.223
Base-Backbone interact. energy: -0.913
local terms energy: -150.395159
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -32.617
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -34.451
Dist. restrs. and SS energy: 10.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -328.253520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.253520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.917351 (E_RNA)
where:
Base-Base interactions energy: -191.744
where: short stacking energy: -106.556
Base-Backbone interact. energy: -0.220
local terms energy: -141.953536
where:
bonds (distance) C4'-P energy: -22.163
bonds (distance) P-C4' energy: -36.734
flat angles C4'-P-C4' energy: -34.525
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -25.968
Dist. restrs. and SS energy: 5.664 (S_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: 488
Temperature: 1.250000
Total energy: -351.861894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.861894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.083375 (E_RNA)
where:
Base-Base interactions energy: -227.763
where: short stacking energy: -106.500
Base-Backbone interact. energy: -0.027
local terms energy: -129.294055
where:
bonds (distance) C4'-P energy: -29.407
bonds (distance) P-C4' energy: -20.688
flat angles C4'-P-C4' energy: -29.262
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -25.447
Dist. restrs. and SS energy: 5.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -276.322103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.322103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.124781 (E_RNA)
where:
Base-Base interactions energy: -185.145
where: short stacking energy: -93.446
Base-Backbone interact. energy: 0.422
local terms energy: -99.402469
where:
bonds (distance) C4'-P energy: -9.772
bonds (distance) P-C4' energy: -30.141
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -14.741
Dist. restrs. and SS energy: 7.803 (S_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: 488
Temperature: 1.350000
Total energy: -223.140822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.140822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.281757 (E_RNA)
where:
Base-Base interactions energy: -121.025
where: short stacking energy: -63.843
Base-Backbone interact. energy: -0.761
local terms energy: -109.496130
where:
bonds (distance) C4'-P energy: -34.710
bonds (distance) P-C4' energy: -32.319
flat angles C4'-P-C4' energy: -20.320
flat angles P-C4'-P energy: -9.615
tors. eta vs tors. theta energy: -12.532
Dist. restrs. and SS energy: 8.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -575.772246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.772246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.429138 (E_RNA)
where:
Base-Base interactions energy: -393.079
where: short stacking energy: -172.547
Base-Backbone interact. energy: -0.011
local terms energy: -188.338403
where:
bonds (distance) C4'-P energy: -36.487
bonds (distance) P-C4' energy: -38.405
flat angles C4'-P-C4' energy: -35.397
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -52.791
Dist. restrs. and SS energy: 5.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -563.879282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.879282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.792801 (E_RNA)
where:
Base-Base interactions energy: -389.758
where: short stacking energy: -173.899
Base-Backbone interact. energy: -0.266
local terms energy: -179.768619
where:
bonds (distance) C4'-P energy: -35.320
bonds (distance) P-C4' energy: -35.589
flat angles C4'-P-C4' energy: -30.700
flat angles P-C4'-P energy: -25.596
tors. eta vs tors. theta energy: -52.564
Dist. restrs. and SS energy: 5.914 (S_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: 489
Temperature: 1.000000
Total energy: -535.122503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.122503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.601914 (E_RNA)
where:
Base-Base interactions energy: -356.656
where: short stacking energy: -165.180
Base-Backbone interact. energy: -0.408
local terms energy: -183.538282
where:
bonds (distance) C4'-P energy: -31.844
bonds (distance) P-C4' energy: -34.071
flat angles C4'-P-C4' energy: -36.289
flat angles P-C4'-P energy: -26.953
tors. eta vs tors. theta energy: -54.381
Dist. restrs. and SS energy: 5.479 (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: 8
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -540.414564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.414564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.429966 (E_RNA)
where:
Base-Base interactions energy: -363.461
where: short stacking energy: -172.047
Base-Backbone interact. energy: -0.011
local terms energy: -182.958462
where:
bonds (distance) C4'-P energy: -30.221
bonds (distance) P-C4' energy: -33.703
flat angles C4'-P-C4' energy: -36.450
flat angles P-C4'-P energy: -24.133
tors. eta vs tors. theta energy: -58.452
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -510.193642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.193642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.029361 (E_RNA)
where:
Base-Base interactions energy: -354.415
where: short stacking energy: -147.436
Base-Backbone interact. energy: -0.629
local terms energy: -160.985094
where:
bonds (distance) C4'-P energy: -35.307
bonds (distance) P-C4' energy: -25.773
flat angles C4'-P-C4' energy: -33.648
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -47.165
Dist. restrs. and SS energy: 5.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -405.393435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.393435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.083415 (E_RNA)
where:
Base-Base interactions energy: -273.935
where: short stacking energy: -125.460
Base-Backbone interact. energy: -0.277
local terms energy: -141.164704
where:
bonds (distance) C4'-P energy: -19.898
bonds (distance) P-C4' energy: -30.721
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -19.982
tors. eta vs tors. theta energy: -38.997
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.293 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -321.818614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.818614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.581468 (E_RNA)
where:
Base-Base interactions energy: -197.123
where: short stacking energy: -95.975
Base-Backbone interact. energy: 0.529
local terms energy: -133.670452
where:
bonds (distance) C4'-P energy: -29.470
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -20.585
tors. eta vs tors. theta energy: -22.711
Dist. restrs. and SS energy: 7.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -365.802631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.802631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.300942 (E_RNA)
where:
Base-Base interactions energy: -239.676
where: short stacking energy: -107.417
Base-Backbone interact. energy: -0.257
local terms energy: -133.368329
where:
bonds (distance) C4'-P energy: -22.323
bonds (distance) P-C4' energy: -32.291
flat angles C4'-P-C4' energy: -28.430
flat angles P-C4'-P energy: -22.366
tors. eta vs tors. theta energy: -27.959
Dist. restrs. and SS energy: 7.498 (S_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: 489
Temperature: 1.300000
Total energy: -299.608569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.608569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.286073 (E_RNA)
where:
Base-Base interactions energy: -189.455
where: short stacking energy: -88.021
Base-Backbone interact. energy: -0.054
local terms energy: -117.777478
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -15.705
tors. eta vs tors. theta energy: -16.841
Dist. restrs. and SS energy: 7.678 (S_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: 489
Temperature: 1.350000
Total energy: -252.851573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.851573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.522304 (E_RNA)
where:
Base-Base interactions energy: -145.461
where: short stacking energy: -77.975
Base-Backbone interact. energy: -0.587
local terms energy: -113.473985
where:
bonds (distance) C4'-P energy: -27.216
bonds (distance) P-C4' energy: -34.790
flat angles C4'-P-C4' energy: -27.417
flat angles P-C4'-P energy: -16.287
tors. eta vs tors. theta energy: -7.764
Dist. restrs. and SS energy: 6.671 (S_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: 490
Temperature: 0.900000
Total energy: -581.207032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.207032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.919707 (E_RNA)
where:
Base-Base interactions energy: -395.574
where: short stacking energy: -186.240
Base-Backbone interact. energy: -0.083
local terms energy: -191.979711
where:
bonds (distance) C4'-P energy: -37.841
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -42.106
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -59.257
Dist. restrs. and SS energy: 5.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -546.266092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.266092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.328637 (E_RNA)
where:
Base-Base interactions energy: -384.837
where: short stacking energy: -164.996
Base-Backbone interact. energy: -0.538
local terms energy: -166.953290
where:
bonds (distance) C4'-P energy: -26.916
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -53.137
Dist. restrs. and SS energy: 6.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -534.291859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.291859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.892729 (E_RNA)
where:
Base-Base interactions energy: -359.791
where: short stacking energy: -166.585
Base-Backbone interact. energy: -0.017
local terms energy: -180.084587
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -37.159
flat angles C4'-P-C4' energy: -33.351
flat angles P-C4'-P energy: -27.407
tors. eta vs tors. theta energy: -53.306
Dist. restrs. and SS energy: 5.601 (S_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: 490
Temperature: 1.050000
Total energy: -504.118795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.118795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.954251 (E_RNA)
where:
Base-Base interactions energy: -344.769
where: short stacking energy: -149.291
Base-Backbone interact. energy: -0.491
local terms energy: -164.694815
where:
bonds (distance) C4'-P energy: -26.556
bonds (distance) P-C4' energy: -30.106
flat angles C4'-P-C4' energy: -38.714
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -46.156
Dist. restrs. and SS energy: 5.835 (S_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: 490
Temperature: 1.100000
Total energy: -513.970455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.970455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.206327 (E_RNA)
where:
Base-Base interactions energy: -357.616
where: short stacking energy: -149.252
Base-Backbone interact. energy: -0.227
local terms energy: -161.362472
where:
bonds (distance) C4'-P energy: -25.156
bonds (distance) P-C4' energy: -24.373
flat angles C4'-P-C4' energy: -38.727
flat angles P-C4'-P energy: -24.965
tors. eta vs tors. theta energy: -48.143
Dist. restrs. and SS energy: 5.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -405.184027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.184027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.038960 (E_RNA)
where:
Base-Base interactions energy: -274.618
where: short stacking energy: -122.544
Base-Backbone interact. energy: 0.719
local terms energy: -137.241724
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -29.958
flat angles C4'-P-C4' energy: -28.162
flat angles P-C4'-P energy: -24.751
tors. eta vs tors. theta energy: -30.899
Dist. restrs. and SS energy: 5.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -413.478163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.478163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.186553 (E_RNA)
where:
Base-Base interactions energy: -260.423
where: short stacking energy: -116.818
Base-Backbone interact. energy: -0.690
local terms energy: -158.073441
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -39.683
flat angles C4'-P-C4' energy: -36.607
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -31.091
Dist. restrs. and SS energy: 5.708 (S_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: 490
Temperature: 1.250000
Total energy: -325.950213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.950213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.550292 (E_RNA)
where:
Base-Base interactions energy: -201.921
where: short stacking energy: -98.186
Base-Backbone interact. energy: 1.049
local terms energy: -131.678117
where:
bonds (distance) C4'-P energy: -28.338
bonds (distance) P-C4' energy: -33.313
flat angles C4'-P-C4' energy: -22.371
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -28.203
Dist. restrs. and SS energy: 6.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -308.021783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.021783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.001632 (E_RNA)
where:
Base-Base interactions energy: -189.419
where: short stacking energy: -79.504
Base-Backbone interact. energy: 0.710
local terms energy: -126.292037
where:
bonds (distance) C4'-P energy: -30.016
bonds (distance) P-C4' energy: -29.066
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -16.394
tors. eta vs tors. theta energy: -18.220
Dist. restrs. and SS energy: 6.980 (S_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: 490
Temperature: 1.350000
Total energy: -275.264634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.264634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.042521 (E_RNA)
where:
Base-Base interactions energy: -170.482
where: short stacking energy: -73.197
Base-Backbone interact. energy: -0.474
local terms energy: -110.086453
where:
bonds (distance) C4'-P energy: -31.315
bonds (distance) P-C4' energy: -28.548
flat angles C4'-P-C4' energy: -25.121
flat angles P-C4'-P energy: -16.487
tors. eta vs tors. theta energy: -8.616
Dist. restrs. and SS energy: 5.778 (S_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: 491
Temperature: 0.900000
Total energy: -584.188769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.188769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.903585 (E_RNA)
where:
Base-Base interactions energy: -390.512
where: short stacking energy: -175.512
Base-Backbone interact. energy: -1.000
local terms energy: -198.391086
where:
bonds (distance) C4'-P energy: -32.024
bonds (distance) P-C4' energy: -36.697
flat angles C4'-P-C4' energy: -43.352
flat angles P-C4'-P energy: -29.122
tors. eta vs tors. theta energy: -57.196
Dist. restrs. and SS energy: 5.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -559.387734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.387734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.688286 (E_RNA)
where:
Base-Base interactions energy: -393.759
where: short stacking energy: -169.972
Base-Backbone interact. energy: -0.285
local terms energy: -170.644453
where:
bonds (distance) C4'-P energy: -32.389
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -36.546
flat angles P-C4'-P energy: -23.428
tors. eta vs tors. theta energy: -48.281
Dist. restrs. and SS energy: 5.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -526.419594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.419594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.305188 (E_RNA)
where:
Base-Base interactions energy: -351.154
where: short stacking energy: -160.733
Base-Backbone interact. energy: -0.433
local terms energy: -180.718091
where:
bonds (distance) C4'-P energy: -33.196
bonds (distance) P-C4' energy: -35.216
flat angles C4'-P-C4' energy: -37.008
flat angles P-C4'-P energy: -27.144
tors. eta vs tors. theta energy: -48.154
Dist. restrs. and SS energy: 5.886 (S_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: 491
Temperature: 1.050000
Total energy: -545.428646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.428646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.167053 (E_RNA)
where:
Base-Base interactions energy: -374.664
where: short stacking energy: -173.278
Base-Backbone interact. energy: -0.298
local terms energy: -177.204885
where:
bonds (distance) C4'-P energy: -31.995
bonds (distance) P-C4' energy: -37.643
flat angles C4'-P-C4' energy: -34.450
flat angles P-C4'-P energy: -23.055
tors. eta vs tors. theta energy: -50.062
Dist. restrs. and SS energy: 6.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -515.271011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.271011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.256040 (E_RNA)
where:
Base-Base interactions energy: -358.671
where: short stacking energy: -158.952
Base-Backbone interact. energy: -0.154
local terms energy: -162.431429
where:
bonds (distance) C4'-P energy: -31.890
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -35.096
flat angles P-C4'-P energy: -19.711
tors. eta vs tors. theta energy: -48.023
Dist. restrs. and SS energy: 5.985 (S_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: 491
Temperature: 1.150000
Total energy: -449.020308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.020308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.290864 (E_RNA)
where:
Base-Base interactions energy: -312.808
where: short stacking energy: -143.233
Base-Backbone interact. energy: -0.494
local terms energy: -142.988417
where:
bonds (distance) C4'-P energy: -31.709
bonds (distance) P-C4' energy: -19.159
flat angles C4'-P-C4' energy: -32.711
flat angles P-C4'-P energy: -17.045
tors. eta vs tors. theta energy: -42.364
Dist. restrs. and SS energy: 7.271 (S_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: 491
Temperature: 1.200000
Total energy: -377.924933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.924933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.569229 (E_RNA)
where:
Base-Base interactions energy: -245.935
where: short stacking energy: -112.600
Base-Backbone interact. energy: -0.386
local terms energy: -136.248261
where:
bonds (distance) C4'-P energy: -24.924
bonds (distance) P-C4' energy: -28.657
flat angles C4'-P-C4' energy: -33.333
flat angles P-C4'-P energy: -17.795
tors. eta vs tors. theta energy: -31.540
Dist. restrs. and SS energy: 4.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -313.387541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.387541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.012536 (E_RNA)
where:
Base-Base interactions energy: -186.893
where: short stacking energy: -88.054
Base-Backbone interact. energy: 3.584
local terms energy: -136.703647
where:
bonds (distance) C4'-P energy: -31.492
bonds (distance) P-C4' energy: -34.075
flat angles C4'-P-C4' energy: -25.907
flat angles P-C4'-P energy: -24.345
tors. eta vs tors. theta energy: -20.884
Dist. restrs. and SS energy: 6.625 (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: 6
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -282.556255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.556255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.496292 (E_RNA)
where:
Base-Base interactions energy: -173.803
where: short stacking energy: -83.036
Base-Backbone interact. energy: -0.923
local terms energy: -116.769635
where:
bonds (distance) C4'-P energy: -29.930
bonds (distance) P-C4' energy: -25.058
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -10.874
tors. eta vs tors. theta energy: -20.966
Dist. restrs. and SS energy: 8.940 (S_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: 491
Temperature: 1.350000
Total energy: -265.873574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.873574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.269338 (E_RNA)
where:
Base-Base interactions energy: -151.655
where: short stacking energy: -70.375
Base-Backbone interact. energy: -0.674
local terms energy: -118.940588
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -28.740
flat angles C4'-P-C4' energy: -26.672
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -13.589
Dist. restrs. and SS energy: 5.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -585.593074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.593074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.045099 (E_RNA)
where:
Base-Base interactions energy: -400.594
where: short stacking energy: -168.055
Base-Backbone interact. energy: -1.035
local terms energy: -190.416595
where:
bonds (distance) C4'-P energy: -33.285
bonds (distance) P-C4' energy: -35.480
flat angles C4'-P-C4' energy: -36.285
flat angles P-C4'-P energy: -28.839
tors. eta vs tors. theta energy: -56.529
Dist. restrs. and SS energy: 6.452 (S_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: 492
Temperature: 0.950000
Total energy: -562.531040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.531040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.619639 (E_RNA)
where:
Base-Base interactions energy: -386.176
where: short stacking energy: -178.184
Base-Backbone interact. energy: -0.102
local terms energy: -183.341630
where:
bonds (distance) C4'-P energy: -30.008
bonds (distance) P-C4' energy: -35.535
flat angles C4'-P-C4' energy: -34.381
flat angles P-C4'-P energy: -26.962
tors. eta vs tors. theta energy: -56.455
Dist. restrs. and SS energy: 7.089 (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: 4
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -555.409151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.409151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.814963 (E_RNA)
where:
Base-Base interactions energy: -384.165
where: short stacking energy: -172.546
Base-Backbone interact. energy: 0.479
local terms energy: -178.129175
where:
bonds (distance) C4'-P energy: -29.062
bonds (distance) P-C4' energy: -32.840
flat angles C4'-P-C4' energy: -39.179
flat angles P-C4'-P energy: -21.256
tors. eta vs tors. theta energy: -55.793
Dist. restrs. and SS energy: 6.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -500.357171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.357171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.876441 (E_RNA)
where:
Base-Base interactions energy: -336.919
where: short stacking energy: -156.465
Base-Backbone interact. energy: -0.108
local terms energy: -168.849783
where:
bonds (distance) C4'-P energy: -30.039
bonds (distance) P-C4' energy: -31.698
flat angles C4'-P-C4' energy: -39.307
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -45.946
Dist. restrs. and SS energy: 5.519 (S_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: 492
Temperature: 1.100000
Total energy: -516.422269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.422269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.074731 (E_RNA)
where:
Base-Base interactions energy: -353.059
where: short stacking energy: -154.269
Base-Backbone interact. energy: -0.003
local terms energy: -169.012650
where:
bonds (distance) C4'-P energy: -32.504
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -18.618
tors. eta vs tors. theta energy: -54.419
Dist. restrs. and SS energy: 5.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -468.475386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.475386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.110764 (E_RNA)
where:
Base-Base interactions energy: -321.922
where: short stacking energy: -136.713
Base-Backbone interact. energy: -1.093
local terms energy: -151.095268
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -33.639
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -39.927
Dist. restrs. and SS energy: 5.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -387.135199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.135199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.417274 (E_RNA)
where:
Base-Base interactions energy: -254.699
where: short stacking energy: -114.471
Base-Backbone interact. energy: 2.432
local terms energy: -140.150896
where:
bonds (distance) C4'-P energy: -28.303
bonds (distance) P-C4' energy: -26.047
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -19.068
tors. eta vs tors. theta energy: -34.190
Dist. restrs. and SS energy: 5.282 (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: 3
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -313.867308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.867308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.820853 (E_RNA)
where:
Base-Base interactions energy: -178.984
where: short stacking energy: -86.176
Base-Backbone interact. energy: -0.621
local terms energy: -139.215067
where:
bonds (distance) C4'-P energy: -32.744
bonds (distance) P-C4' energy: -34.646
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -20.794
tors. eta vs tors. theta energy: -20.137
Dist. restrs. and SS energy: 4.954 (S_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: 492
Temperature: 1.300000
Total energy: -294.261636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.261636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.162646 (E_RNA)
where:
Base-Base interactions energy: -175.907
where: short stacking energy: -86.820
Base-Backbone interact. energy: -1.687
local terms energy: -126.568256
where:
bonds (distance) C4'-P energy: -30.794
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -33.857
flat angles P-C4'-P energy: -15.902
tors. eta vs tors. theta energy: -18.725
Dist. restrs. and SS energy: 9.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -254.891299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.891299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.933566 (E_RNA)
where:
Base-Base interactions energy: -158.051
where: short stacking energy: -66.385
Base-Backbone interact. energy: -0.232
local terms energy: -103.650760
where:
bonds (distance) C4'-P energy: -33.323
bonds (distance) P-C4' energy: -23.698
flat angles C4'-P-C4' energy: -24.599
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -8.847
Dist. restrs. and SS energy: 7.042 (S_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: 493
Temperature: 0.900000
Total energy: -581.066759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.066759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.793197 (E_RNA)
where:
Base-Base interactions energy: -400.284
where: short stacking energy: -177.814
Base-Backbone interact. energy: -0.040
local terms energy: -186.469607
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -31.879
flat angles C4'-P-C4' energy: -38.388
flat angles P-C4'-P energy: -27.833
tors. eta vs tors. theta energy: -57.494
Dist. restrs. and SS energy: 5.726 (S_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: 493
Temperature: 0.950000
Total energy: -578.547468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.547468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.103170 (E_RNA)
where:
Base-Base interactions energy: -401.058
where: short stacking energy: -179.876
Base-Backbone interact. energy: -0.010
local terms energy: -183.035249
where:
bonds (distance) C4'-P energy: -33.133
bonds (distance) P-C4' energy: -33.486
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -29.591
tors. eta vs tors. theta energy: -57.125
Dist. restrs. and SS energy: 5.556 (S_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: 493
Temperature: 1.000000
Total energy: -548.087500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.087500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.643148 (E_RNA)
where:
Base-Base interactions energy: -365.522
where: short stacking energy: -164.660
Base-Backbone interact. energy: -0.297
local terms energy: -187.824741
where:
bonds (distance) C4'-P energy: -31.162
bonds (distance) P-C4' energy: -33.646
flat angles C4'-P-C4' energy: -43.261
flat angles P-C4'-P energy: -26.651
tors. eta vs tors. theta energy: -53.105
Dist. restrs. and SS energy: 5.556 (S_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: 493
Temperature: 1.050000
Total energy: -531.261829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.261829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.497261 (E_RNA)
where:
Base-Base interactions energy: -362.926
where: short stacking energy: -152.889
Base-Backbone interact. energy: -0.327
local terms energy: -174.245024
where:
bonds (distance) C4'-P energy: -24.817
bonds (distance) P-C4' energy: -35.650
flat angles C4'-P-C4' energy: -44.120
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -47.113
Dist. restrs. and SS energy: 6.235 (S_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: 493
Temperature: 1.100000
Total energy: -499.398176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.398176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.110797 (E_RNA)
where:
Base-Base interactions energy: -328.316
where: short stacking energy: -150.127
Base-Backbone interact. energy: 0.490
local terms energy: -177.284947
where:
bonds (distance) C4'-P energy: -32.002
bonds (distance) P-C4' energy: -38.988
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -49.791
Dist. restrs. and SS energy: 5.713 (S_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: 493
Temperature: 1.150000
Total energy: -450.616183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.616183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.302903 (E_RNA)
where:
Base-Base interactions energy: -308.820
where: short stacking energy: -134.227
Base-Backbone interact. energy: -0.382
local terms energy: -147.100981
where:
bonds (distance) C4'-P energy: -24.131
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -29.053
flat angles P-C4'-P energy: -27.417
tors. eta vs tors. theta energy: -37.335
Dist. restrs. and SS energy: 5.687 (S_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: 493
Temperature: 1.200000
Total energy: -393.740907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.740907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.514831 (E_RNA)
where:
Base-Base interactions energy: -265.857
where: short stacking energy: -112.285
Base-Backbone interact. energy: -0.819
local terms energy: -133.839271
where:
bonds (distance) C4'-P energy: -21.142
bonds (distance) P-C4' energy: -30.523
flat angles C4'-P-C4' energy: -33.470
flat angles P-C4'-P energy: -18.734
tors. eta vs tors. theta energy: -29.970
Dist. restrs. and SS energy: 6.774 (S_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: 493
Temperature: 1.250000
Total energy: -314.072267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.072267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.130384 (E_RNA)
where:
Base-Base interactions energy: -184.181
where: short stacking energy: -86.112
Base-Backbone interact. energy: 0.493
local terms energy: -135.441811
where:
bonds (distance) C4'-P energy: -32.100
bonds (distance) P-C4' energy: -31.894
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -19.415
Dist. restrs. and SS energy: 5.058 (S_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: 493
Temperature: 1.300000
Total energy: -292.283839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.283839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.741974 (E_RNA)
where:
Base-Base interactions energy: -182.284
where: short stacking energy: -90.634
Base-Backbone interact. energy: 0.162
local terms energy: -115.620296
where:
bonds (distance) C4'-P energy: -27.416
bonds (distance) P-C4' energy: -24.754
flat angles C4'-P-C4' energy: -28.598
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -12.382
Dist. restrs. and SS energy: 5.458 (S_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: 493
Temperature: 1.350000
Total energy: -251.109213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.109213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.413518 (E_RNA)
where:
Base-Base interactions energy: -149.131
where: short stacking energy: -72.453
Base-Backbone interact. energy: -0.999
local terms energy: -108.781964
where:
bonds (distance) C4'-P energy: -28.256
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -26.222
flat angles P-C4'-P energy: -17.793
tors. eta vs tors. theta energy: -6.673
Dist. restrs. and SS energy: 7.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -588.394364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.394364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.310032 (E_RNA)
where:
Base-Base interactions energy: -396.298
where: short stacking energy: -179.823
Base-Backbone interact. energy: -0.165
local terms energy: -198.846314
where:
bonds (distance) C4'-P energy: -33.505
bonds (distance) P-C4' energy: -39.533
flat angles C4'-P-C4' energy: -38.063
flat angles P-C4'-P energy: -29.901
tors. eta vs tors. theta energy: -57.844
Dist. restrs. and SS energy: 6.916 (S_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: 494
Temperature: 0.950000
Total energy: -559.056082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.056082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.636802 (E_RNA)
where:
Base-Base interactions energy: -393.151
where: short stacking energy: -180.171
Base-Backbone interact. energy: -0.021
local terms energy: -171.464489
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -37.761
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -55.133
Dist. restrs. and SS energy: 5.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -529.565160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.565160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.137072 (E_RNA)
where:
Base-Base interactions energy: -361.890
where: short stacking energy: -155.978
Base-Backbone interact. energy: -1.090
local terms energy: -172.157260
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -35.962
flat angles C4'-P-C4' energy: -37.508
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -48.619
Dist. restrs. and SS energy: 5.572 (S_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: 494
Temperature: 1.050000
Total energy: -533.026715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.026715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.199648 (E_RNA)
where:
Base-Base interactions energy: -368.866
where: short stacking energy: -161.857
Base-Backbone interact. energy: 5.489
local terms energy: -175.897286
where:
bonds (distance) C4'-P energy: -36.572
bonds (distance) P-C4' energy: -32.264
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -51.460
Dist. restrs. and SS energy: 5.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -515.643702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.643702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.504864 (E_RNA)
where:
Base-Base interactions energy: -345.921
where: short stacking energy: -153.626
Base-Backbone interact. energy: -0.143
local terms energy: -174.440617
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -30.936
flat angles C4'-P-C4' energy: -34.852
flat angles P-C4'-P energy: -32.030
tors. eta vs tors. theta energy: -50.400
Dist. restrs. and SS energy: 4.861 (S_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: 494
Temperature: 1.150000
Total energy: -445.286717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.286717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.135553 (E_RNA)
where:
Base-Base interactions energy: -299.599
where: short stacking energy: -149.077
Base-Backbone interact. energy: -0.062
local terms energy: -151.474875
where:
bonds (distance) C4'-P energy: -28.777
bonds (distance) P-C4' energy: -35.338
flat angles C4'-P-C4' energy: -25.642
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -41.782
Dist. restrs. and SS energy: 5.849 (S_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: 494
Temperature: 1.200000
Total energy: -402.832665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.832665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.941479 (E_RNA)
where:
Base-Base interactions energy: -259.012
where: short stacking energy: -127.838
Base-Backbone interact. energy: 0.342
local terms energy: -150.271167
where:
bonds (distance) C4'-P energy: -30.066
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -33.848
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -40.829
Dist. restrs. and SS energy: 6.109 (S_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: 494
Temperature: 1.250000
Total energy: -314.765554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.765554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.530420 (E_RNA)
where:
Base-Base interactions energy: -189.908
where: short stacking energy: -85.793
Base-Backbone interact. energy: -0.622
local terms energy: -131.000315
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -30.151
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -24.601
tors. eta vs tors. theta energy: -20.451
Dist. restrs. and SS energy: 6.765 (S_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: 494
Temperature: 1.300000
Total energy: -286.264218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.264218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.483918 (E_RNA)
where:
Base-Base interactions energy: -196.211
where: short stacking energy: -76.316
Base-Backbone interact. energy: 1.613
local terms energy: -103.179439
where:
bonds (distance) C4'-P energy: -24.162
bonds (distance) P-C4' energy: -29.034
flat angles C4'-P-C4' energy: -23.599
flat angles P-C4'-P energy: -16.255
tors. eta vs tors. theta energy: -10.130
Dist. restrs. and SS energy: 10.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -327.193604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.193604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.381243 (E_RNA)
where:
Base-Base interactions energy: -210.506
where: short stacking energy: -94.486
Base-Backbone interact. energy: -1.088
local terms energy: -119.787130
where:
bonds (distance) C4'-P energy: -26.473
bonds (distance) P-C4' energy: -20.419
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -21.046
Dist. restrs. and SS energy: 4.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -590.148961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.148961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.478400 (E_RNA)
where:
Base-Base interactions energy: -407.036
where: short stacking energy: -184.395
Base-Backbone interact. energy: -0.001
local terms energy: -189.440887
where:
bonds (distance) C4'-P energy: -35.423
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -35.174
flat angles P-C4'-P energy: -27.830
tors. eta vs tors. theta energy: -59.628
Dist. restrs. and SS energy: 6.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -552.691774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.691774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.439953 (E_RNA)
where:
Base-Base interactions energy: -388.549
where: short stacking energy: -172.510
Base-Backbone interact. energy: -0.274
local terms energy: -169.617480
where:
bonds (distance) C4'-P energy: -36.179
bonds (distance) P-C4' energy: -28.918
flat angles C4'-P-C4' energy: -28.101
flat angles P-C4'-P energy: -22.779
tors. eta vs tors. theta energy: -53.640
Dist. restrs. and SS energy: 5.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -528.442428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.442428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.673596 (E_RNA)
where:
Base-Base interactions energy: -363.158
where: short stacking energy: -151.532
Base-Backbone interact. energy: 1.233
local terms energy: -173.170233
where:
bonds (distance) C4'-P energy: -35.952
bonds (distance) P-C4' energy: -30.027
flat angles C4'-P-C4' energy: -36.649
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -51.473
Dist. restrs. and SS energy: 6.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -544.707046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.707046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.504791 (E_RNA)
where:
Base-Base interactions energy: -384.495
where: short stacking energy: -160.769
Base-Backbone interact. energy: -0.183
local terms energy: -165.377588
where:
bonds (distance) C4'-P energy: -28.429
bonds (distance) P-C4' energy: -31.500
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -20.635
tors. eta vs tors. theta energy: -52.548
Dist. restrs. and SS energy: 4.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -495.276110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.276110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.392115 (E_RNA)
where:
Base-Base interactions energy: -340.020
where: short stacking energy: -153.357
Base-Backbone interact. energy: -0.300
local terms energy: -161.071874
where:
bonds (distance) C4'-P energy: -24.437
bonds (distance) P-C4' energy: -32.923
flat angles C4'-P-C4' energy: -33.203
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -46.717
Dist. restrs. and SS energy: 6.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -464.849369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.849369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.052371 (E_RNA)
where:
Base-Base interactions energy: -312.655
where: short stacking energy: -151.726
Base-Backbone interact. energy: -0.610
local terms energy: -158.787237
where:
bonds (distance) C4'-P energy: -27.783
bonds (distance) P-C4' energy: -33.472
flat angles C4'-P-C4' energy: -29.960
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -45.691
Dist. restrs. and SS energy: 7.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -408.799861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.799861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.719691 (E_RNA)
where:
Base-Base interactions energy: -262.943
where: short stacking energy: -123.016
Base-Backbone interact. energy: -0.487
local terms energy: -152.289481
where:
bonds (distance) C4'-P energy: -25.492
bonds (distance) P-C4' energy: -31.792
flat angles C4'-P-C4' energy: -36.233
flat angles P-C4'-P energy: -24.789
tors. eta vs tors. theta energy: -33.984
Dist. restrs. and SS energy: 6.920 (S_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: 495
Temperature: 1.250000
Total energy: -317.813752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.813752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.089227 (E_RNA)
where:
Base-Base interactions energy: -199.935
where: short stacking energy: -88.045
Base-Backbone interact. energy: -0.729
local terms energy: -122.424327
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -36.123
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -15.427
tors. eta vs tors. theta energy: -13.151
Dist. restrs. and SS energy: 5.275 (S_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: 495
Temperature: 1.300000
Total energy: -276.086379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.086379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.656159 (E_RNA)
where:
Base-Base interactions energy: -167.898
where: short stacking energy: -69.999
Base-Backbone interact. energy: -0.373
local terms energy: -115.384782
where:
bonds (distance) C4'-P energy: -17.335
bonds (distance) P-C4' energy: -33.201
flat angles C4'-P-C4' energy: -25.269
flat angles P-C4'-P energy: -18.509
tors. eta vs tors. theta energy: -21.072
Dist. restrs. and SS energy: 7.570 (S_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: 495
Temperature: 1.350000
Total energy: -294.942659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.942659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.306770 (E_RNA)
where:
Base-Base interactions energy: -187.439
where: short stacking energy: -84.354
Base-Backbone interact. energy: -0.639
local terms energy: -113.228627
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -25.441
flat angles C4'-P-C4' energy: -23.510
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -18.642
Dist. restrs. and SS energy: 6.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -586.952037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.952037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.884778 (E_RNA)
where:
Base-Base interactions energy: -403.846
where: short stacking energy: -193.277
Base-Backbone interact. energy: -0.003
local terms energy: -189.035855
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -32.198
flat angles C4'-P-C4' energy: -38.724
flat angles P-C4'-P energy: -29.048
tors. eta vs tors. theta energy: -58.285
Dist. restrs. and SS energy: 5.933 (S_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: 496
Temperature: 0.950000
Total energy: -558.161802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.161802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.786620 (E_RNA)
where:
Base-Base interactions energy: -381.259
where: short stacking energy: -158.076
Base-Backbone interact. energy: -0.009
local terms energy: -183.518163
where:
bonds (distance) C4'-P energy: -35.515
bonds (distance) P-C4' energy: -38.459
flat angles C4'-P-C4' energy: -30.209
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -56.471
Dist. restrs. and SS energy: 6.625 (S_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: 496
Temperature: 1.000000
Total energy: -543.674912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.674912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.683564 (E_RNA)
where:
Base-Base interactions energy: -365.862
where: short stacking energy: -163.946
Base-Backbone interact. energy: -0.971
local terms energy: -183.762666
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -41.433
flat angles P-C4'-P energy: -31.079
tors. eta vs tors. theta energy: -52.609
Dist. restrs. and SS energy: 6.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -525.712585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.712585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.768418 (E_RNA)
where:
Base-Base interactions energy: -361.028
where: short stacking energy: -160.960
Base-Backbone interact. energy: -0.618
local terms energy: -171.426421
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -35.833
flat angles P-C4'-P energy: -27.616
tors. eta vs tors. theta energy: -53.295
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -500.407619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.407619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.639161 (E_RNA)
where:
Base-Base interactions energy: -341.886
where: short stacking energy: -163.784
Base-Backbone interact. energy: -0.086
local terms energy: -164.666985
where:
bonds (distance) C4'-P energy: -31.187
bonds (distance) P-C4' energy: -30.670
flat angles C4'-P-C4' energy: -32.628
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -48.616
Dist. restrs. and SS energy: 6.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -442.529150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.529150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.492558 (E_RNA)
where:
Base-Base interactions energy: -293.411
where: short stacking energy: -134.591
Base-Backbone interact. energy: -0.333
local terms energy: -154.748244
where:
bonds (distance) C4'-P energy: -17.672
bonds (distance) P-C4' energy: -35.359
flat angles C4'-P-C4' energy: -40.056
flat angles P-C4'-P energy: -16.421
tors. eta vs tors. theta energy: -45.240
Dist. restrs. and SS energy: 5.963 (S_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: 496
Temperature: 1.200000
Total energy: -323.927702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.927702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.604710 (E_RNA)
where:
Base-Base interactions energy: -193.835
where: short stacking energy: -89.089
Base-Backbone interact. energy: -0.307
local terms energy: -136.462565
where:
bonds (distance) C4'-P energy: -25.120
bonds (distance) P-C4' energy: -32.734
flat angles C4'-P-C4' energy: -34.991
flat angles P-C4'-P energy: -24.081
tors. eta vs tors. theta energy: -19.537
Dist. restrs. and SS energy: 6.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -354.586852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.586852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.770169 (E_RNA)
where:
Base-Base interactions energy: -239.382
where: short stacking energy: -108.260
Base-Backbone interact. energy: -0.890
local terms energy: -120.498117
where:
bonds (distance) C4'-P energy: -26.916
bonds (distance) P-C4' energy: -27.206
flat angles C4'-P-C4' energy: -25.747
flat angles P-C4'-P energy: -16.679
tors. eta vs tors. theta energy: -23.950
Dist. restrs. and SS energy: 6.183 (S_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: 496
Temperature: 1.300000
Total energy: -282.505360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.505360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.763103 (E_RNA)
where:
Base-Base interactions energy: -151.267
where: short stacking energy: -70.417
Base-Backbone interact. energy: -0.388
local terms energy: -136.108488
where:
bonds (distance) C4'-P energy: -34.776
bonds (distance) P-C4' energy: -33.431
flat angles C4'-P-C4' energy: -26.506
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -17.547
Dist. restrs. and SS energy: 5.258 (S_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: 496
Temperature: 1.350000
Total energy: -267.696537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.696537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.220986 (E_RNA)
where:
Base-Base interactions energy: -153.848
where: short stacking energy: -77.075
Base-Backbone interact. energy: -0.735
local terms energy: -118.638414
where:
bonds (distance) C4'-P energy: -30.346
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -24.891
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -12.570
Dist. restrs. and SS energy: 5.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -585.591218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.591218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.181380 (E_RNA)
where:
Base-Base interactions energy: -400.293
where: short stacking energy: -185.856
Base-Backbone interact. energy: -0.002
local terms energy: -189.886293
where:
bonds (distance) C4'-P energy: -25.563
bonds (distance) P-C4' energy: -34.813
flat angles C4'-P-C4' energy: -40.630
flat angles P-C4'-P energy: -27.595
tors. eta vs tors. theta energy: -61.285
Dist. restrs. and SS energy: 4.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -553.498819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.498819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.119808 (E_RNA)
where:
Base-Base interactions energy: -384.732
where: short stacking energy: -164.045
Base-Backbone interact. energy: -0.085
local terms energy: -174.302980
where:
bonds (distance) C4'-P energy: -32.168
bonds (distance) P-C4' energy: -28.051
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -29.430
tors. eta vs tors. theta energy: -56.469
Dist. restrs. and SS energy: 5.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -535.300445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.300445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.138299 (E_RNA)
where:
Base-Base interactions energy: -364.807
where: short stacking energy: -157.291
Base-Backbone interact. energy: 1.287
local terms energy: -177.618373
where:
bonds (distance) C4'-P energy: -29.805
bonds (distance) P-C4' energy: -41.103
flat angles C4'-P-C4' energy: -37.578
flat angles P-C4'-P energy: -23.030
tors. eta vs tors. theta energy: -46.101
Dist. restrs. and SS energy: 5.838 (S_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: 497
Temperature: 1.050000
Total energy: -518.321627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.321627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.385823 (E_RNA)
where:
Base-Base interactions energy: -353.736
where: short stacking energy: -149.196
Base-Backbone interact. energy: -0.204
local terms energy: -169.854929
where:
bonds (distance) C4'-P energy: -30.035
bonds (distance) P-C4' energy: -29.623
flat angles C4'-P-C4' energy: -39.232
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -47.672
Dist. restrs. and SS energy: 5.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -501.439895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.439895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.149106 (E_RNA)
where:
Base-Base interactions energy: -339.967
where: short stacking energy: -157.056
Base-Backbone interact. energy: -0.692
local terms energy: -166.489792
where:
bonds (distance) C4'-P energy: -30.327
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -37.943
flat angles P-C4'-P energy: -17.529
tors. eta vs tors. theta energy: -50.084
Dist. restrs. and SS energy: 5.709 (S_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: 497
Temperature: 1.150000
Total energy: -466.182567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.182567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.591254 (E_RNA)
where:
Base-Base interactions energy: -314.065
where: short stacking energy: -131.990
Base-Backbone interact. energy: -1.525
local terms energy: -157.001396
where:
bonds (distance) C4'-P energy: -31.075
bonds (distance) P-C4' energy: -30.310
flat angles C4'-P-C4' energy: -29.687
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -44.446
Dist. restrs. and SS energy: 6.409 (S_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: 497
Temperature: 1.200000
Total energy: -339.475593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.475593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.827434 (E_RNA)
where:
Base-Base interactions energy: -207.371
where: short stacking energy: -101.725
Base-Backbone interact. energy: -0.041
local terms energy: -138.414724
where:
bonds (distance) C4'-P energy: -27.783
bonds (distance) P-C4' energy: -34.723
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -24.972
tors. eta vs tors. theta energy: -20.828
Dist. restrs. and SS energy: 6.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -367.987670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.987670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.178045 (E_RNA)
where:
Base-Base interactions energy: -230.528
where: short stacking energy: -110.079
Base-Backbone interact. energy: -0.284
local terms energy: -143.365317
where:
bonds (distance) C4'-P energy: -29.771
bonds (distance) P-C4' energy: -31.674
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -29.488
Dist. restrs. and SS energy: 6.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -294.177978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.177978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.078540 (E_RNA)
where:
Base-Base interactions energy: -175.019
where: short stacking energy: -87.992
Base-Backbone interact. energy: -0.619
local terms energy: -126.440493
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -22.527
flat angles C4'-P-C4' energy: -36.254
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -17.517
Dist. restrs. and SS energy: 7.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -266.382292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.382292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.722200 (E_RNA)
where:
Base-Base interactions energy: -152.299
where: short stacking energy: -87.171
Base-Backbone interact. energy: 0.107
local terms energy: -118.529675
where:
bonds (distance) C4'-P energy: -27.412
bonds (distance) P-C4' energy: -37.922
flat angles C4'-P-C4' energy: -24.628
flat angles P-C4'-P energy: -14.608
tors. eta vs tors. theta energy: -13.959
Dist. restrs. and SS energy: 4.340 (S_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: 498
Temperature: 0.900000
Total energy: -578.135778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.135778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.866444 (E_RNA)
where:
Base-Base interactions energy: -402.796
where: short stacking energy: -178.008
Base-Backbone interact. energy: -1.171
local terms energy: -179.899349
where:
bonds (distance) C4'-P energy: -35.131
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -36.899
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -54.085
Dist. restrs. and SS energy: 5.731 (S_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: 498
Temperature: 0.950000
Total energy: -566.149439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.149439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.524857 (E_RNA)
where:
Base-Base interactions energy: -381.849
where: short stacking energy: -165.358
Base-Backbone interact. energy: -0.008
local terms energy: -189.667843
where:
bonds (distance) C4'-P energy: -33.426
bonds (distance) P-C4' energy: -35.265
flat angles C4'-P-C4' energy: -34.497
flat angles P-C4'-P energy: -30.482
tors. eta vs tors. theta energy: -55.998
Dist. restrs. and SS energy: 5.375 (S_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: 498
Temperature: 1.000000
Total energy: -551.084795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.084795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.133633 (E_RNA)
where:
Base-Base interactions energy: -381.257
where: short stacking energy: -164.031
Base-Backbone interact. energy: -0.318
local terms energy: -175.558534
where:
bonds (distance) C4'-P energy: -33.216
bonds (distance) P-C4' energy: -33.017
flat angles C4'-P-C4' energy: -36.572
flat angles P-C4'-P energy: -24.298
tors. eta vs tors. theta energy: -48.455
Dist. restrs. and SS energy: 6.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -507.916526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.916526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.855898 (E_RNA)
where:
Base-Base interactions energy: -343.810
where: short stacking energy: -155.079
Base-Backbone interact. energy: -0.157
local terms energy: -169.888252
where:
bonds (distance) C4'-P energy: -32.626
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -38.561
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -45.851
Dist. restrs. and SS energy: 5.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -502.934927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.934927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.482878 (E_RNA)
where:
Base-Base interactions energy: -340.877
where: short stacking energy: -144.803
Base-Backbone interact. energy: -0.305
local terms energy: -167.301051
where:
bonds (distance) C4'-P energy: -31.302
bonds (distance) P-C4' energy: -33.770
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -24.191
tors. eta vs tors. theta energy: -46.832
Dist. restrs. and SS energy: 5.548 (S_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: 498
Temperature: 1.150000
Total energy: -459.022389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.022389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.182376 (E_RNA)
where:
Base-Base interactions energy: -295.360
where: short stacking energy: -132.531
Base-Backbone interact. energy: 1.073
local terms energy: -169.895214
where:
bonds (distance) C4'-P energy: -30.917
bonds (distance) P-C4' energy: -33.477
flat angles C4'-P-C4' energy: -39.256
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -41.778
Dist. restrs. and SS energy: 5.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -381.415055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.415055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.803121 (E_RNA)
where:
Base-Base interactions energy: -255.868
where: short stacking energy: -112.974
Base-Backbone interact. energy: -0.650
local terms energy: -131.541379
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -24.269
flat angles C4'-P-C4' energy: -32.934
flat angles P-C4'-P energy: -13.455
tors. eta vs tors. theta energy: -33.251
Dist. restrs. and SS energy: 5.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -327.685291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.685291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.199661 (E_RNA)
where:
Base-Base interactions energy: -198.443
where: short stacking energy: -93.983
Base-Backbone interact. energy: -0.302
local terms energy: -134.027705
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -25.722
flat angles C4'-P-C4' energy: -36.045
flat angles P-C4'-P energy: -24.083
tors. eta vs tors. theta energy: -24.268
Dist. restrs. and SS energy: 4.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -309.169829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.169829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.222401 (E_RNA)
where:
Base-Base interactions energy: -204.372
where: short stacking energy: -85.105
Base-Backbone interact. energy: -0.380
local terms energy: -111.469962
where:
bonds (distance) C4'-P energy: -28.103
bonds (distance) P-C4' energy: -20.009
flat angles C4'-P-C4' energy: -24.659
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -20.035
Dist. restrs. and SS energy: 7.053 (S_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: 498
Temperature: 1.350000
Total energy: -256.328733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.328733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.186973 (E_RNA)
where:
Base-Base interactions energy: -150.674
where: short stacking energy: -84.472
Base-Backbone interact. energy: -0.401
local terms energy: -111.111755
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -25.021
flat angles C4'-P-C4' energy: -24.757
flat angles P-C4'-P energy: -14.603
tors. eta vs tors. theta energy: -17.939
Dist. restrs. and SS energy: 5.858 (S_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: 499
Temperature: 0.900000
Total energy: -580.681154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.681154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.078723 (E_RNA)
where:
Base-Base interactions energy: -404.653
where: short stacking energy: -174.193
Base-Backbone interact. energy: -0.346
local terms energy: -182.079819
where:
bonds (distance) C4'-P energy: -36.424
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -32.920
flat angles P-C4'-P energy: -26.903
tors. eta vs tors. theta energy: -58.334
Dist. restrs. and SS energy: 6.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -559.998760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.998760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.910695 (E_RNA)
where:
Base-Base interactions energy: -375.487
where: short stacking energy: -162.728
Base-Backbone interact. energy: 0.240
local terms energy: -190.663659
where:
bonds (distance) C4'-P energy: -38.364
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -37.468
flat angles P-C4'-P energy: -28.317
tors. eta vs tors. theta energy: -57.493
Dist. restrs. and SS energy: 5.912 (S_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: 499
Temperature: 1.000000
Total energy: -568.645582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.645582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.410079 (E_RNA)
where:
Base-Base interactions energy: -389.480
where: short stacking energy: -172.752
Base-Backbone interact. energy: -0.085
local terms energy: -185.845267
where:
bonds (distance) C4'-P energy: -29.833
bonds (distance) P-C4' energy: -34.619
flat angles C4'-P-C4' energy: -38.164
flat angles P-C4'-P energy: -30.130
tors. eta vs tors. theta energy: -53.099
Dist. restrs. and SS energy: 6.764 (S_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: 499
Temperature: 1.050000
Total energy: -538.258842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.258842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.931578 (E_RNA)
where:
Base-Base interactions energy: -368.021
where: short stacking energy: -172.923
Base-Backbone interact. energy: -0.495
local terms energy: -175.415339
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -36.020
flat angles P-C4'-P energy: -27.830
tors. eta vs tors. theta energy: -56.723
Dist. restrs. and SS energy: 5.673 (S_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: 499
Temperature: 1.100000
Total energy: -501.061651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.061651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.799464 (E_RNA)
where:
Base-Base interactions energy: -348.753
where: short stacking energy: -155.709
Base-Backbone interact. energy: 0.012
local terms energy: -157.058146
where:
bonds (distance) C4'-P energy: -31.615
bonds (distance) P-C4' energy: -28.297
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -21.013
tors. eta vs tors. theta energy: -46.252
Dist. restrs. and SS energy: 4.738 (S_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: 499
Temperature: 1.150000
Total energy: -501.175479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.175479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.347611 (E_RNA)
where:
Base-Base interactions energy: -332.268
where: short stacking energy: -153.386
Base-Backbone interact. energy: -0.437
local terms energy: -175.394739
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -33.529
flat angles C4'-P-C4' energy: -37.453
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -54.321
Dist. restrs. and SS energy: 6.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -374.730706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.730706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.847564 (E_RNA)
where:
Base-Base interactions energy: -239.078
where: short stacking energy: -108.676
Base-Backbone interact. energy: 1.149
local terms energy: -142.018277
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -33.068
flat angles P-C4'-P energy: -26.640
tors. eta vs tors. theta energy: -28.680
Dist. restrs. and SS energy: 5.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -316.654009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.654009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.063262 (E_RNA)
where:
Base-Base interactions energy: -208.163
where: short stacking energy: -103.833
Base-Backbone interact. energy: -0.240
local terms energy: -115.660824
where:
bonds (distance) C4'-P energy: -22.648
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -20.493
flat angles P-C4'-P energy: -17.604
tors. eta vs tors. theta energy: -24.228
Dist. restrs. and SS energy: 7.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -309.366214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.366214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.429855 (E_RNA)
where:
Base-Base interactions energy: -201.120
where: short stacking energy: -79.037
Base-Backbone interact. energy: -0.813
local terms energy: -115.496825
where:
bonds (distance) C4'-P energy: -29.732
bonds (distance) P-C4' energy: -20.826
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -14.817
Dist. restrs. and SS energy: 8.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -244.966563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.966563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.120418 (E_RNA)
where:
Base-Base interactions energy: -135.760
where: short stacking energy: -72.691
Base-Backbone interact. energy: 1.563
local terms energy: -115.923352
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -25.270
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -15.480
tors. eta vs tors. theta energy: -19.458
Dist. restrs. and SS energy: 5.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -583.621087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.621087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.539566 (E_RNA)
where:
Base-Base interactions energy: -397.578
where: short stacking energy: -176.528
Base-Backbone interact. energy: -0.633
local terms energy: -191.329210
where:
bonds (distance) C4'-P energy: -24.564
bonds (distance) P-C4' energy: -31.395
flat angles C4'-P-C4' energy: -40.354
flat angles P-C4'-P energy: -34.382
tors. eta vs tors. theta energy: -60.634
Dist. restrs. and SS energy: 5.918 (S_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: 500
Temperature: 0.950000
Total energy: -570.268005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.268005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.869120 (E_RNA)
where:
Base-Base interactions energy: -391.366
where: short stacking energy: -183.856
Base-Backbone interact. energy: -0.552
local terms energy: -184.950474
where:
bonds (distance) C4'-P energy: -32.041
bonds (distance) P-C4' energy: -33.908
flat angles C4'-P-C4' energy: -38.372
flat angles P-C4'-P energy: -22.218
tors. eta vs tors. theta energy: -58.412
Dist. restrs. and SS energy: 6.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -537.358905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.358905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.574741 (E_RNA)
where:
Base-Base interactions energy: -362.224
where: short stacking energy: -161.840
Base-Backbone interact. energy: -0.001
local terms energy: -181.348943
where:
bonds (distance) C4'-P energy: -32.946
bonds (distance) P-C4' energy: -28.388
flat angles C4'-P-C4' energy: -37.978
flat angles P-C4'-P energy: -28.274
tors. eta vs tors. theta energy: -53.763
Dist. restrs. and SS energy: 6.216 (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: 2
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -548.787466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.787466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.351047 (E_RNA)
where:
Base-Base interactions energy: -385.042
where: short stacking energy: -170.595
Base-Backbone interact. energy: -0.274
local terms energy: -170.034865
where:
bonds (distance) C4'-P energy: -30.167
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -36.607
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -50.719
Dist. restrs. and SS energy: 6.564 (S_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: 500
Temperature: 1.100000
Total energy: -513.960292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.960292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.887886 (E_RNA)
where:
Base-Base interactions energy: -348.880
where: short stacking energy: -164.445
Base-Backbone interact. energy: -0.916
local terms energy: -170.091632
where:
bonds (distance) C4'-P energy: -20.219
bonds (distance) P-C4' energy: -35.690
flat angles C4'-P-C4' energy: -35.747
flat angles P-C4'-P energy: -27.912
tors. eta vs tors. theta energy: -50.523
Dist. restrs. and SS energy: 5.928 (S_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: 500
Temperature: 1.150000
Total energy: -447.333607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.333607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.984094 (E_RNA)
where:
Base-Base interactions energy: -289.377
where: short stacking energy: -143.920
Base-Backbone interact. energy: -0.253
local terms energy: -162.353737
where:
bonds (distance) C4'-P energy: -33.451
bonds (distance) P-C4' energy: -31.998
flat angles C4'-P-C4' energy: -34.750
flat angles P-C4'-P energy: -22.646
tors. eta vs tors. theta energy: -39.509
Dist. restrs. and SS energy: 4.650 (S_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: 500
Temperature: 1.200000
Total energy: -378.798518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.798518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.979174 (E_RNA)
where:
Base-Base interactions energy: -241.087
where: short stacking energy: -112.136
Base-Backbone interact. energy: -0.136
local terms energy: -142.755698
where:
bonds (distance) C4'-P energy: -32.600
bonds (distance) P-C4' energy: -37.329
flat angles C4'-P-C4' energy: -27.821
flat angles P-C4'-P energy: -18.744
tors. eta vs tors. theta energy: -26.263
Dist. restrs. and SS energy: 5.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -309.368268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.368268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.942486 (E_RNA)
where:
Base-Base interactions energy: -186.535
where: short stacking energy: -93.256
Base-Backbone interact. energy: 0.339
local terms energy: -128.746790
where:
bonds (distance) C4'-P energy: -30.684
bonds (distance) P-C4' energy: -30.282
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -11.870
tors. eta vs tors. theta energy: -28.466
Dist. restrs. and SS energy: 5.574 (S_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: 500
Temperature: 1.300000
Total energy: -313.980469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.980469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.256641 (E_RNA)
where:
Base-Base interactions energy: -193.500
where: short stacking energy: -112.256
Base-Backbone interact. energy: -0.338
local terms energy: -127.418759
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -28.666
flat angles C4'-P-C4' energy: -23.127
flat angles P-C4'-P energy: -12.064
tors. eta vs tors. theta energy: -35.493
Dist. restrs. and SS energy: 7.276 (S_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: 500
Temperature: 1.350000
Total energy: -223.057442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.057442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.610539 (E_RNA)
where:
Base-Base interactions energy: -126.840
where: short stacking energy: -72.930
Base-Backbone interact. energy: 0.713
local terms energy: -104.483774
where:
bonds (distance) C4'-P energy: -30.885
bonds (distance) P-C4' energy: -20.629
flat angles C4'-P-C4' energy: -26.348
flat angles P-C4'-P energy: -15.807
tors. eta vs tors. theta energy: -10.815
Dist. restrs. and SS energy: 7.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -586.515261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.515261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.043750 (E_RNA)
where:
Base-Base interactions energy: -407.796
where: short stacking energy: -183.939
Base-Backbone interact. energy: -0.102
local terms energy: -183.145526
where:
bonds (distance) C4'-P energy: -26.688
bonds (distance) P-C4' energy: -31.628
flat angles C4'-P-C4' energy: -37.307
flat angles P-C4'-P energy: -26.017
tors. eta vs tors. theta energy: -61.505
Dist. restrs. and SS energy: 4.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -563.290214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.290214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.483101 (E_RNA)
where:
Base-Base interactions energy: -385.133
where: short stacking energy: -168.545
Base-Backbone interact. energy: -0.050
local terms energy: -183.300003
where:
bonds (distance) C4'-P energy: -37.636
bonds (distance) P-C4' energy: -34.253
flat angles C4'-P-C4' energy: -38.336
flat angles P-C4'-P energy: -18.953
tors. eta vs tors. theta energy: -54.123
Dist. restrs. and SS energy: 5.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -502.715391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.715391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.023179 (E_RNA)
where:
Base-Base interactions energy: -350.091
where: short stacking energy: -163.175
Base-Backbone interact. energy: -0.017
local terms energy: -159.914475
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -24.734
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -49.936
Dist. restrs. and SS energy: 7.308 (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: 2
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -547.257349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.257349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.173690 (E_RNA)
where:
Base-Base interactions energy: -386.087
where: short stacking energy: -169.397
Base-Backbone interact. energy: -0.852
local terms energy: -166.235149
where:
bonds (distance) C4'-P energy: -22.613
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -37.894
flat angles P-C4'-P energy: -21.580
tors. eta vs tors. theta energy: -55.250
Dist. restrs. and SS energy: 5.916 (S_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: 501
Temperature: 1.100000
Total energy: -526.772908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.772908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.447683 (E_RNA)
where:
Base-Base interactions energy: -360.545
where: short stacking energy: -163.587
Base-Backbone interact. energy: -0.231
local terms energy: -173.719294
where:
bonds (distance) C4'-P energy: -32.375
bonds (distance) P-C4' energy: -32.250
flat angles C4'-P-C4' energy: -34.774
flat angles P-C4'-P energy: -25.383
tors. eta vs tors. theta energy: -48.937
Dist. restrs. and SS energy: 5.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -457.558958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.558958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.331895 (E_RNA)
where:
Base-Base interactions energy: -307.448
where: short stacking energy: -142.709
Base-Backbone interact. energy: -0.064
local terms energy: -157.238810
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -47.907
Dist. restrs. and SS energy: 6.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -391.558568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.558568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.151612 (E_RNA)
where:
Base-Base interactions energy: -250.850
where: short stacking energy: -111.594
Base-Backbone interact. energy: -0.160
local terms energy: -146.863151
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -32.459
flat angles C4'-P-C4' energy: -34.437
flat angles P-C4'-P energy: -26.105
tors. eta vs tors. theta energy: -28.524
Dist. restrs. and SS energy: 5.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -372.979382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.979382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.231138 (E_RNA)
where:
Base-Base interactions energy: -237.205
where: short stacking energy: -109.937
Base-Backbone interact. energy: -0.096
local terms energy: -142.929582
where:
bonds (distance) C4'-P energy: -26.311
bonds (distance) P-C4' energy: -33.915
flat angles C4'-P-C4' energy: -30.025
flat angles P-C4'-P energy: -22.451
tors. eta vs tors. theta energy: -30.227
Dist. restrs. and SS energy: 7.252 (S_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: 501
Temperature: 1.300000
Total energy: -292.539773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.539773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.543139 (E_RNA)
where:
Base-Base interactions energy: -178.970
where: short stacking energy: -84.885
Base-Backbone interact. energy: -1.256
local terms energy: -118.496861
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -27.316
flat angles C4'-P-C4' energy: -29.820
flat angles P-C4'-P energy: -15.984
tors. eta vs tors. theta energy: -21.386
Dist. restrs. and SS energy: 6.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -176.735208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.735208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.677649 (E_RNA)
where:
Base-Base interactions energy: -84.484
where: short stacking energy: -53.433
Base-Backbone interact. energy: -0.437
local terms energy: -98.756459
where:
bonds (distance) C4'-P energy: -23.024
bonds (distance) P-C4' energy: -23.329
flat angles C4'-P-C4' energy: -27.946
flat angles P-C4'-P energy: -14.899
tors. eta vs tors. theta energy: -9.558
Dist. restrs. and SS energy: 6.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 4 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 32628476
moves confirmed later: 37030953
all moves confirmed: 69659429
percent of confirmed moves: 8.707429
current total energy: -496.415836
recalc. total energy: -496.415836
replica 10 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 32032468
moves confirmed later: 36403877
all moves confirmed: 68436345
percent of confirmed moves: 8.554543
current total energy: -495.904777
recalc. total energy: -495.904777
replica 2 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 28422997
moves confirmed later: 31560825
all moves confirmed: 59983822
percent of confirmed moves: 7.497978
current total energy: -477.433234
recalc. total energy: -477.433234
replica 8 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 32505232
moves confirmed later: 36926208
all moves confirmed: 69431440
percent of confirmed moves: 8.678930
current total energy: -439.617931
recalc. total energy: -439.617931
replica 1 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 44181397
moves confirmed later: 51736883
all moves confirmed: 95918280
percent of confirmed moves: 11.989785
current total energy: -446.661206
recalc. total energy: -446.661206
replica 9 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 38769354
moves confirmed later: 45054798
all moves confirmed: 83824152
percent of confirmed moves: 10.478019
current total energy: -399.465852
recalc. total energy: -399.465852
replica 6 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 28157026
moves confirmed later: 31129204
all moves confirmed: 59286230
percent of confirmed moves: 7.410779
current total energy: -341.835263
recalc. total energy: -341.835263
replica 7 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 26489749
moves confirmed later: 28982112
all moves confirmed: 55471861
percent of confirmed moves: 6.933983
current total energy: -333.837509
recalc. total energy: -333.837509
replica 3 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 32775308
moves confirmed later: 37233269
all moves confirmed: 70008577
percent of confirmed moves: 8.751072
current total energy: -189.403839
recalc. total energy: -189.403839
replica 5 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 49783745
moves confirmed later: 58770690
all moves confirmed: 108554435
percent of confirmed moves: 13.569304
current total energy: -100.482642
recalc. total energy: -100.482642
out arg RESULTS//1/Agnoprotein-3788db03_01
Time of doing 8000000 iterations: 7361.749 seconds