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-5fc4e750/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-5fc4e750/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: 21, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 20, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 19, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, 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-5fc4e750/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-5fc4e750/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: 21, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 20, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 19, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, 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-5fc4e750/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-5fc4e750/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: 21, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 20, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 19, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, 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-5fc4e750/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-5fc4e750/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: 21, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 20, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 19, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, 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-5fc4e750/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-5fc4e750/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: 21, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 20, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 19, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, 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-5fc4e750/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-5fc4e750/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: 21, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 20, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 19, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, 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-5fc4e750/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-5fc4e750/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: 21, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 20, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 19, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, 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-5fc4e750/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-5fc4e750/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: 21, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 20, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 19, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, 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-5fc4e750/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-5fc4e750/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: 21, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 20, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 19, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, 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-5fc4e750/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Agnoprotein-5fc4e750/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: 21, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 20, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 19, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, 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: 132.393286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 132.393286 (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: 297.308 (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: 132.393286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 132.393286 (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: 297.308 (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: 132.393286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 132.393286 (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: 297.308 (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: 132.393286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 132.393286 (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: 297.308 (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: 132.393286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 132.393286 (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: 297.308 (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: 132.393286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 132.393286 (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: 297.308 (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: 132.393286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 132.393286 (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: 297.308 (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: 132.393286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 132.393286 (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: 297.308 (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: 132.393286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 132.393286 (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: 297.308 (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: 132.393286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 132.393286 (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: 297.308 (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: -348.759095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.759095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.014479 (E_RNA)
where:
Base-Base interactions energy: -195.052
where: short stacking energy: -116.774
Base-Backbone interact. energy: -0.459
local terms energy: -156.503477
where:
bonds (distance) C4'-P energy: -34.354
bonds (distance) P-C4' energy: -38.511
flat angles C4'-P-C4' energy: -37.948
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -22.646
Dist. restrs. and SS energy: 3.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -290.084543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.084543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.911779 (E_RNA)
where:
Base-Base interactions energy: -152.862
where: short stacking energy: -105.363
Base-Backbone interact. energy: -0.120
local terms energy: -142.930258
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -33.668
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -24.922
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: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -324.871230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.871230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.643925 (E_RNA)
where:
Base-Base interactions energy: -169.090
where: short stacking energy: -99.625
Base-Backbone interact. energy: -0.607
local terms energy: -157.947719
where:
bonds (distance) C4'-P energy: -38.028
bonds (distance) P-C4' energy: -34.551
flat angles C4'-P-C4' energy: -35.518
flat angles P-C4'-P energy: -26.890
tors. eta vs tors. theta energy: -22.961
Dist. restrs. and SS energy: 2.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -272.623879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.623879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.026471 (E_RNA)
where:
Base-Base interactions energy: -140.342
where: short stacking energy: -94.417
Base-Backbone interact. energy: -0.582
local terms energy: -135.102495
where:
bonds (distance) C4'-P energy: -30.215
bonds (distance) P-C4' energy: -26.553
flat angles C4'-P-C4' energy: -33.781
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -24.255
Dist. restrs. and SS energy: 3.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -215.435586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.435586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.038536 (E_RNA)
where:
Base-Base interactions energy: -100.554
where: short stacking energy: -82.617
Base-Backbone interact. energy: -0.384
local terms energy: -131.531715
where:
bonds (distance) C4'-P energy: -32.597
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -29.289
flat angles P-C4'-P energy: -22.807
tors. eta vs tors. theta energy: -15.791
Dist. restrs. and SS energy: 16.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -292.247930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.247930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.192654 (E_RNA)
where:
Base-Base interactions energy: -169.452
where: short stacking energy: -97.991
Base-Backbone interact. energy: -0.152
local terms energy: -125.589220
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -33.892
flat angles C4'-P-C4' energy: -32.966
flat angles P-C4'-P energy: -10.608
tors. eta vs tors. theta energy: -20.253
Dist. restrs. and SS energy: 2.945 (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: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -256.408757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.408757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.763583 (E_RNA)
where:
Base-Base interactions energy: -140.340
where: short stacking energy: -70.690
Base-Backbone interact. energy: -0.536
local terms energy: -119.887981
where:
bonds (distance) C4'-P energy: -33.288
bonds (distance) P-C4' energy: -32.368
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -16.791
tors. eta vs tors. theta energy: -9.424
Dist. restrs. and SS energy: 4.355 (S_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: -244.814648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.814648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.179744 (E_RNA)
where:
Base-Base interactions energy: -136.086
where: short stacking energy: -72.532
Base-Backbone interact. energy: -0.583
local terms energy: -112.510655
where:
bonds (distance) C4'-P energy: -32.459
bonds (distance) P-C4' energy: -26.678
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -12.712
tors. eta vs tors. theta energy: -12.106
Dist. restrs. and SS energy: 4.365 (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: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -183.947711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.947711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.929589 (E_RNA)
where:
Base-Base interactions energy: -83.919
where: short stacking energy: -44.818
Base-Backbone interact. energy: -0.158
local terms energy: -101.852997
where:
bonds (distance) C4'-P energy: -28.852
bonds (distance) P-C4' energy: -35.671
flat angles C4'-P-C4' energy: -22.972
flat angles P-C4'-P energy: -18.857
tors. eta vs tors. theta energy: 4.499
Dist. restrs. and SS energy: 1.982 (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: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -217.526132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.526132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.880727 (E_RNA)
where:
Base-Base interactions energy: -122.814
where: short stacking energy: -70.951
Base-Backbone interact. energy: -1.260
local terms energy: -100.969694
where:
bonds (distance) C4'-P energy: -32.471
bonds (distance) P-C4' energy: -27.624
flat angles C4'-P-C4' energy: -29.330
flat angles P-C4'-P energy: -10.249
tors. eta vs tors. theta energy: -1.295
Dist. restrs. and SS energy: 6.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -382.256279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.256279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.776581 (E_RNA)
where:
Base-Base interactions energy: -221.118
where: short stacking energy: -136.018
Base-Backbone interact. energy: -1.005
local terms energy: -162.653984
where:
bonds (distance) C4'-P energy: -33.562
bonds (distance) P-C4' energy: -32.788
flat angles C4'-P-C4' energy: -35.862
flat angles P-C4'-P energy: -26.068
tors. eta vs tors. theta energy: -34.374
Dist. restrs. and SS energy: 2.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -346.189140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.189140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.102229 (E_RNA)
where:
Base-Base interactions energy: -200.823
where: short stacking energy: -98.262
Base-Backbone interact. energy: -0.949
local terms energy: -147.330609
where:
bonds (distance) C4'-P energy: -36.317
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -23.432
Dist. restrs. and SS energy: 2.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -263.566138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.566138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.336002 (E_RNA)
where:
Base-Base interactions energy: -136.306
where: short stacking energy: -88.817
Base-Backbone interact. energy: -0.811
local terms energy: -130.219226
where:
bonds (distance) C4'-P energy: -35.003
bonds (distance) P-C4' energy: -34.655
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -17.615
tors. eta vs tors. theta energy: -11.703
Dist. restrs. and SS energy: 3.770 (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: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -291.563513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.563513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.459153 (E_RNA)
where:
Base-Base interactions energy: -167.141
where: short stacking energy: -87.887
Base-Backbone interact. energy: -0.360
local terms energy: -129.669394
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -42.088
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -17.131
tors. eta vs tors. theta energy: -15.170
Dist. restrs. and SS energy: 4.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -238.742669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.742669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.335104 (E_RNA)
where:
Base-Base interactions energy: -136.757
where: short stacking energy: -64.317
Base-Backbone interact. energy: 0.893
local terms energy: -109.471337
where:
bonds (distance) C4'-P energy: -33.162
bonds (distance) P-C4' energy: -20.915
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -4.401
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: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -325.717535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.717535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.436890 (E_RNA)
where:
Base-Base interactions energy: -199.926
where: short stacking energy: -107.381
Base-Backbone interact. energy: -0.539
local terms energy: -126.971884
where:
bonds (distance) C4'-P energy: -27.333
bonds (distance) P-C4' energy: -25.882
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -19.949
Dist. restrs. and SS energy: 1.719 (S_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: 3
Temperature: 1.200000
Total energy: -279.768858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.768858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.733131 (E_RNA)
where:
Base-Base interactions energy: -158.685
where: short stacking energy: -64.279
Base-Backbone interact. energy: 0.109
local terms energy: -125.157697
where:
bonds (distance) C4'-P energy: -25.059
bonds (distance) P-C4' energy: -38.191
flat angles C4'-P-C4' energy: -33.245
flat angles P-C4'-P energy: -17.173
tors. eta vs tors. theta energy: -11.490
Dist. restrs. and SS energy: 3.964 (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: 3
Temperature: 1.250000
Total energy: -257.440759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.440759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.822745 (E_RNA)
where:
Base-Base interactions energy: -131.460
where: short stacking energy: -83.771
Base-Backbone interact. energy: -0.381
local terms energy: -130.981947
where:
bonds (distance) C4'-P energy: -32.307
bonds (distance) P-C4' energy: -37.668
flat angles C4'-P-C4' energy: -34.744
flat angles P-C4'-P energy: -12.670
tors. eta vs tors. theta energy: -13.594
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: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -231.088886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.088886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.877314 (E_RNA)
where:
Base-Base interactions energy: -127.699
where: short stacking energy: -55.969
Base-Backbone interact. energy: -0.279
local terms energy: -104.899478
where:
bonds (distance) C4'-P energy: -28.923
bonds (distance) P-C4' energy: -31.319
flat angles C4'-P-C4' energy: -24.482
flat angles P-C4'-P energy: -11.300
tors. eta vs tors. theta energy: -8.875
Dist. restrs. and SS energy: 1.788 (S_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: -172.085329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.085329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.461913 (E_RNA)
where:
Base-Base interactions energy: -89.450
where: short stacking energy: -52.105
Base-Backbone interact. energy: -0.805
local terms energy: -86.206424
where:
bonds (distance) C4'-P energy: -23.377
bonds (distance) P-C4' energy: -29.811
flat angles C4'-P-C4' energy: -15.727
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: 4.165
Dist. restrs. and SS energy: 4.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -423.924576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.924576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.922159 (E_RNA)
where:
Base-Base interactions energy: -264.629
where: short stacking energy: -137.203
Base-Backbone interact. energy: 0.182
local terms energy: -162.474583
where:
bonds (distance) C4'-P energy: -38.587
bonds (distance) P-C4' energy: -37.101
flat angles C4'-P-C4' energy: -35.850
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -28.172
Dist. restrs. and SS energy: 2.998 (S_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: 4
Temperature: 0.950000
Total energy: -384.369195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.369195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.943492 (E_RNA)
where:
Base-Base interactions energy: -236.589
where: short stacking energy: -122.704
Base-Backbone interact. energy: -0.226
local terms energy: -152.128073
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -34.775
flat angles C4'-P-C4' energy: -33.061
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -33.179
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: 4
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -332.082400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.082400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.826476 (E_RNA)
where:
Base-Base interactions energy: -210.558
where: short stacking energy: -94.093
Base-Backbone interact. energy: -0.832
local terms energy: -124.436253
where:
bonds (distance) C4'-P energy: -30.165
bonds (distance) P-C4' energy: -22.651
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -16.755
tors. eta vs tors. theta energy: -22.947
Dist. restrs. and SS energy: 3.744 (S_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: 4
Temperature: 1.050000
Total energy: -291.937228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.937228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.625714 (E_RNA)
where:
Base-Base interactions energy: -148.142
where: short stacking energy: -98.235
Base-Backbone interact. energy: -0.501
local terms energy: -145.982402
where:
bonds (distance) C4'-P energy: -31.871
bonds (distance) P-C4' energy: -33.826
flat angles C4'-P-C4' energy: -37.740
flat angles P-C4'-P energy: -19.838
tors. eta vs tors. theta energy: -22.707
Dist. restrs. and SS energy: 2.688 (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: 4
Temperature: 1.100000
Total energy: -335.094448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.094448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.371347 (E_RNA)
where:
Base-Base interactions energy: -195.508
where: short stacking energy: -114.191
Base-Backbone interact. energy: -0.427
local terms energy: -141.610396
where:
bonds (distance) C4'-P energy: -29.425
bonds (distance) P-C4' energy: -37.858
flat angles C4'-P-C4' energy: -25.288
flat angles P-C4'-P energy: -19.430
tors. eta vs tors. theta energy: -29.610
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -244.530210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.530210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.125216 (E_RNA)
where:
Base-Base interactions energy: -136.539
where: short stacking energy: -86.289
Base-Backbone interact. energy: 1.758
local terms energy: -113.344625
where:
bonds (distance) C4'-P energy: -25.797
bonds (distance) P-C4' energy: -29.077
flat angles C4'-P-C4' energy: -27.982
flat angles P-C4'-P energy: -11.219
tors. eta vs tors. theta energy: -19.269
Dist. restrs. and SS energy: 3.595 (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: 7
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -299.669677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.669677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.301647 (E_RNA)
where:
Base-Base interactions energy: -167.684
where: short stacking energy: -83.510
Base-Backbone interact. energy: 1.473
local terms energy: -139.090928
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -36.109
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -21.728
Dist. restrs. and SS energy: 5.632 (S_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: 4
Temperature: 1.250000
Total energy: -248.666199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.666199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.529016 (E_RNA)
where:
Base-Base interactions energy: -124.304
where: short stacking energy: -77.136
Base-Backbone interact. energy: -0.235
local terms energy: -127.990395
where:
bonds (distance) C4'-P energy: -24.224
bonds (distance) P-C4' energy: -34.325
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -16.032
Dist. restrs. and SS energy: 3.863 (S_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: -209.986295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.986295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.571161 (E_RNA)
where:
Base-Base interactions energy: -113.057
where: short stacking energy: -46.915
Base-Backbone interact. energy: -1.071
local terms energy: -99.443754
where:
bonds (distance) C4'-P energy: -27.393
bonds (distance) P-C4' energy: -25.344
flat angles C4'-P-C4' energy: -24.843
flat angles P-C4'-P energy: -24.192
tors. eta vs tors. theta energy: 2.329
Dist. restrs. and SS energy: 3.585 (S_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: -221.299091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.299091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.387543 (E_RNA)
where:
Base-Base interactions energy: -120.136
where: short stacking energy: -57.556
Base-Backbone interact. energy: -0.157
local terms energy: -103.094524
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -31.854
flat angles C4'-P-C4' energy: -18.257
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -1.845
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -434.081945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.081945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.480386 (E_RNA)
where:
Base-Base interactions energy: -274.408
where: short stacking energy: -155.253
Base-Backbone interact. energy: -0.168
local terms energy: -161.904154
where:
bonds (distance) C4'-P energy: -29.695
bonds (distance) P-C4' energy: -36.704
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -23.641
tors. eta vs tors. theta energy: -39.554
Dist. restrs. and SS energy: 2.398 (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: 5
Temperature: 0.950000
Total energy: -365.357427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.357427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.394275 (E_RNA)
where:
Base-Base interactions energy: -219.551
where: short stacking energy: -97.219
Base-Backbone interact. energy: -0.271
local terms energy: -150.572449
where:
bonds (distance) C4'-P energy: -38.847
bonds (distance) P-C4' energy: -34.445
flat angles C4'-P-C4' energy: -28.357
flat angles P-C4'-P energy: -24.049
tors. eta vs tors. theta energy: -24.875
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: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -382.632504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.632504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.507966 (E_RNA)
where:
Base-Base interactions energy: -235.124
where: short stacking energy: -119.753
Base-Backbone interact. energy: -0.798
local terms energy: -148.586499
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -35.913
flat angles C4'-P-C4' energy: -35.424
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -30.707
Dist. restrs. and SS energy: 1.875 (S_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: 5
Temperature: 1.050000
Total energy: -346.096539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.096539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.096488 (E_RNA)
where:
Base-Base interactions energy: -225.640
where: short stacking energy: -106.334
Base-Backbone interact. energy: 0.411
local terms energy: -122.867815
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -21.394
flat angles C4'-P-C4' energy: -33.459
flat angles P-C4'-P energy: -25.424
tors. eta vs tors. theta energy: -15.842
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -313.822108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.822108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.259175 (E_RNA)
where:
Base-Base interactions energy: -186.520
where: short stacking energy: -96.446
Base-Backbone interact. energy: -0.502
local terms energy: -129.238056
where:
bonds (distance) C4'-P energy: -32.240
bonds (distance) P-C4' energy: -34.971
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -10.799
tors. eta vs tors. theta energy: -22.519
Dist. restrs. and SS energy: 2.437 (S_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: 5
Temperature: 1.150000
Total energy: -319.956743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.956743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.415197 (E_RNA)
where:
Base-Base interactions energy: -186.854
where: short stacking energy: -95.343
Base-Backbone interact. energy: -0.441
local terms energy: -137.119962
where:
bonds (distance) C4'-P energy: -36.047
bonds (distance) P-C4' energy: -24.397
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -25.027
Dist. restrs. and SS energy: 4.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -236.405562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.405562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.894517 (E_RNA)
where:
Base-Base interactions energy: -118.720
where: short stacking energy: -72.788
Base-Backbone interact. energy: 0.354
local terms energy: -122.528531
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -33.152
flat angles C4'-P-C4' energy: -27.029
flat angles P-C4'-P energy: -25.369
tors. eta vs tors. theta energy: -9.277
Dist. restrs. and SS energy: 4.489 (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: 5
Temperature: 1.250000
Total energy: -269.322850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.322850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.634451 (E_RNA)
where:
Base-Base interactions energy: -148.867
where: short stacking energy: -79.964
Base-Backbone interact. energy: -1.042
local terms energy: -122.724778
where:
bonds (distance) C4'-P energy: -34.246
bonds (distance) P-C4' energy: -30.696
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -15.054
tors. eta vs tors. theta energy: -10.549
Dist. restrs. and SS energy: 3.312 (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: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -189.704132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.704132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.746470 (E_RNA)
where:
Base-Base interactions energy: -93.605
where: short stacking energy: -53.199
Base-Backbone interact. energy: 0.433
local terms energy: -100.574041
where:
bonds (distance) C4'-P energy: -29.401
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -29.064
flat angles P-C4'-P energy: -8.132
tors. eta vs tors. theta energy: -6.640
Dist. restrs. and SS energy: 4.042 (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: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -247.343676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.343676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.667973 (E_RNA)
where:
Base-Base interactions energy: -141.830
where: short stacking energy: -76.916
Base-Backbone interact. energy: -0.185
local terms energy: -106.652725
where:
bonds (distance) C4'-P energy: -30.007
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -25.454
flat angles P-C4'-P energy: -12.321
tors. eta vs tors. theta energy: -10.374
Dist. restrs. and SS energy: 1.324 (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: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -425.899241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.899241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.567512 (E_RNA)
where:
Base-Base interactions energy: -268.099
where: short stacking energy: -140.822
Base-Backbone interact. energy: -0.398
local terms energy: -160.070281
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -34.027
flat angles C4'-P-C4' energy: -32.305
flat angles P-C4'-P energy: -28.605
tors. eta vs tors. theta energy: -39.292
Dist. restrs. and SS energy: 2.668 (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: 4
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -378.274837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.274837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.641466 (E_RNA)
where:
Base-Base interactions energy: -239.511
where: short stacking energy: -116.346
Base-Backbone interact. energy: 0.080
local terms energy: -142.211183
where:
bonds (distance) C4'-P energy: -33.119
bonds (distance) P-C4' energy: -36.815
flat angles C4'-P-C4' energy: -25.569
flat angles P-C4'-P energy: -9.434
tors. eta vs tors. theta energy: -37.274
Dist. restrs. and SS energy: 3.367 (S_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: -396.994105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.994105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.711319 (E_RNA)
where:
Base-Base interactions energy: -258.294
where: short stacking energy: -113.356
Base-Backbone interact. energy: -0.309
local terms energy: -141.108658
where:
bonds (distance) C4'-P energy: -32.010
bonds (distance) P-C4' energy: -30.994
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -18.963
tors. eta vs tors. theta energy: -25.514
Dist. restrs. and SS energy: 2.717 (S_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: 6
Temperature: 1.050000
Total energy: -376.198149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.198149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.878936 (E_RNA)
where:
Base-Base interactions energy: -233.659
where: short stacking energy: -108.241
Base-Backbone interact. energy: -0.520
local terms energy: -143.700200
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -34.987
flat angles C4'-P-C4' energy: -34.463
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -23.415
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -307.070506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.070506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.427331 (E_RNA)
where:
Base-Base interactions energy: -182.136
where: short stacking energy: -90.654
Base-Backbone interact. energy: -1.227
local terms energy: -130.064631
where:
bonds (distance) C4'-P energy: -32.652
bonds (distance) P-C4' energy: -26.714
flat angles C4'-P-C4' energy: -33.495
flat angles P-C4'-P energy: -19.626
tors. eta vs tors. theta energy: -17.579
Dist. restrs. and SS energy: 6.357 (S_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: 6
Temperature: 1.150000
Total energy: -339.675151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.675151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.088846 (E_RNA)
where:
Base-Base interactions energy: -223.168
where: short stacking energy: -90.261
Base-Backbone interact. energy: 6.575
local terms energy: -125.495443
where:
bonds (distance) C4'-P energy: -24.501
bonds (distance) P-C4' energy: -31.505
flat angles C4'-P-C4' energy: -35.414
flat angles P-C4'-P energy: -18.619
tors. eta vs tors. theta energy: -15.455
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -276.112460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.112460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.423726 (E_RNA)
where:
Base-Base interactions energy: -177.531
where: short stacking energy: -95.020
Base-Backbone interact. energy: -0.848
local terms energy: -104.044633
where:
bonds (distance) C4'-P energy: -19.765
bonds (distance) P-C4' energy: -23.665
flat angles C4'-P-C4' energy: -27.834
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -19.762
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: 8, replica: 5
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -234.251809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.251809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.414609 (E_RNA)
where:
Base-Base interactions energy: -129.360
where: short stacking energy: -65.836
Base-Backbone interact. energy: 4.713
local terms energy: -113.767559
where:
bonds (distance) C4'-P energy: -31.137
bonds (distance) P-C4' energy: -26.868
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -15.331
tors. eta vs tors. theta energy: -10.300
Dist. restrs. and SS energy: 4.163 (S_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: 6
Temperature: 1.300000
Total energy: -271.971315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.971315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.778297 (E_RNA)
where:
Base-Base interactions energy: -154.518
where: short stacking energy: -68.663
Base-Backbone interact. energy: -0.360
local terms energy: -123.899965
where:
bonds (distance) C4'-P energy: -32.031
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -19.267
tors. eta vs tors. theta energy: -12.840
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: 10, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -254.557433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.557433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.908320 (E_RNA)
where:
Base-Base interactions energy: -143.788
where: short stacking energy: -57.384
Base-Backbone interact. energy: -1.254
local terms energy: -113.866288
where:
bonds (distance) C4'-P energy: -22.034
bonds (distance) P-C4' energy: -36.943
flat angles C4'-P-C4' energy: -25.373
flat angles P-C4'-P energy: -15.291
tors. eta vs tors. theta energy: -14.225
Dist. restrs. and SS energy: 4.351 (S_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: 7
Temperature: 0.900000
Total energy: -423.051744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.051744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.217123 (E_RNA)
where:
Base-Base interactions energy: -256.864
where: short stacking energy: -136.220
Base-Backbone interact. energy: -0.148
local terms energy: -168.205688
where:
bonds (distance) C4'-P energy: -36.226
bonds (distance) P-C4' energy: -38.065
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: -40.338
Dist. restrs. and SS energy: 2.165 (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: 3
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -415.705849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.705849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.176328 (E_RNA)
where:
Base-Base interactions energy: -261.310
where: short stacking energy: -127.880
Base-Backbone interact. energy: -0.500
local terms energy: -155.365681
where:
bonds (distance) C4'-P energy: -29.063
bonds (distance) P-C4' energy: -31.688
flat angles C4'-P-C4' energy: -36.631
flat angles P-C4'-P energy: -24.317
tors. eta vs tors. theta energy: -33.666
Dist. restrs. and SS energy: 1.470 (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: 4
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -350.966077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.966077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.672858 (E_RNA)
where:
Base-Base interactions energy: -202.114
where: short stacking energy: -108.174
Base-Backbone interact. energy: -0.716
local terms energy: -151.842531
where:
bonds (distance) C4'-P energy: -32.557
bonds (distance) P-C4' energy: -31.475
flat angles C4'-P-C4' energy: -34.920
flat angles P-C4'-P energy: -24.705
tors. eta vs tors. theta energy: -28.186
Dist. restrs. and SS energy: 3.707 (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: 6
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -409.460447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.460447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.719386 (E_RNA)
where:
Base-Base interactions energy: -264.589
where: short stacking energy: -101.539
Base-Backbone interact. energy: -0.650
local terms energy: -146.480372
where:
bonds (distance) C4'-P energy: -30.588
bonds (distance) P-C4' energy: -34.365
flat angles C4'-P-C4' energy: -30.853
flat angles P-C4'-P energy: -27.112
tors. eta vs tors. theta energy: -23.562
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -323.908818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.908818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.771635 (E_RNA)
where:
Base-Base interactions energy: -195.070
where: short stacking energy: -110.614
Base-Backbone interact. energy: 0.032
local terms energy: -136.733717
where:
bonds (distance) C4'-P energy: -23.339
bonds (distance) P-C4' energy: -37.313
flat angles C4'-P-C4' energy: -30.645
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -21.467
Dist. restrs. and SS energy: 7.863 (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: 2
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -386.852975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.852975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.417495 (E_RNA)
where:
Base-Base interactions energy: -249.489
where: short stacking energy: -107.996
Base-Backbone interact. energy: -0.353
local terms energy: -140.575659
where:
bonds (distance) C4'-P energy: -31.538
bonds (distance) P-C4' energy: -33.174
flat angles C4'-P-C4' energy: -34.256
flat angles P-C4'-P energy: -13.983
tors. eta vs tors. theta energy: -27.625
Dist. restrs. and SS energy: 3.565 (S_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: 7
Temperature: 1.200000
Total energy: -290.287971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.287971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.403907 (E_RNA)
where:
Base-Base interactions energy: -176.978
where: short stacking energy: -89.563
Base-Backbone interact. energy: -1.231
local terms energy: -114.195580
where:
bonds (distance) C4'-P energy: -26.039
bonds (distance) P-C4' energy: -32.336
flat angles C4'-P-C4' energy: -23.831
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -13.411
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -293.619214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.619214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.812886 (E_RNA)
where:
Base-Base interactions energy: -172.948
where: short stacking energy: -99.515
Base-Backbone interact. energy: -0.264
local terms energy: -123.601412
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -23.139
flat angles C4'-P-C4' energy: -30.569
flat angles P-C4'-P energy: -17.315
tors. eta vs tors. theta energy: -24.501
Dist. restrs. and SS energy: 3.194 (S_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: 7
Temperature: 1.300000
Total energy: -213.901220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.901220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.890081 (E_RNA)
where:
Base-Base interactions energy: -133.649
where: short stacking energy: -81.720
Base-Backbone interact. energy: 0.001
local terms energy: -85.728976
where:
bonds (distance) C4'-P energy: -27.532
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -2.223
tors. eta vs tors. theta energy: -5.251
Dist. restrs. and SS energy: 4.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -246.546047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.546047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.254158 (E_RNA)
where:
Base-Base interactions energy: -164.428
where: short stacking energy: -77.877
Base-Backbone interact. energy: 1.005
local terms energy: -85.830973
where:
bonds (distance) C4'-P energy: -13.159
bonds (distance) P-C4' energy: -26.089
flat angles C4'-P-C4' energy: -25.962
flat angles P-C4'-P energy: -8.680
tors. eta vs tors. theta energy: -11.941
Dist. restrs. and SS energy: 2.708 (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: 3
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -469.584856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.584856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.316938 (E_RNA)
where:
Base-Base interactions energy: -304.018
where: short stacking energy: -138.686
Base-Backbone interact. energy: -0.661
local terms energy: -166.637904
where:
bonds (distance) C4'-P energy: -37.628
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -36.305
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -37.751
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -427.269860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.269860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.032760 (E_RNA)
where:
Base-Base interactions energy: -269.935
where: short stacking energy: -122.395
Base-Backbone interact. energy: -0.439
local terms energy: -159.659225
where:
bonds (distance) C4'-P energy: -34.889
bonds (distance) P-C4' energy: -35.777
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -23.999
tors. eta vs tors. theta energy: -33.575
Dist. restrs. and SS energy: 2.763 (S_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: -415.515988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.515988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.235671 (E_RNA)
where:
Base-Base interactions energy: -276.888
where: short stacking energy: -119.811
Base-Backbone interact. energy: 1.030
local terms energy: -141.423206
where:
bonds (distance) C4'-P energy: -34.082
bonds (distance) P-C4' energy: -33.859
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -16.203
tors. eta vs tors. theta energy: -25.391
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -333.097232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.097232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.686272 (E_RNA)
where:
Base-Base interactions energy: -191.401
where: short stacking energy: -96.404
Base-Backbone interact. energy: -0.746
local terms energy: -145.711668
where:
bonds (distance) C4'-P energy: -32.251
bonds (distance) P-C4' energy: -34.160
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -24.451
Dist. restrs. and SS energy: 4.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -405.285965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.285965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.549844 (E_RNA)
where:
Base-Base interactions energy: -252.122
where: short stacking energy: -114.201
Base-Backbone interact. energy: -0.407
local terms energy: -155.449129
where:
bonds (distance) C4'-P energy: -35.624
bonds (distance) P-C4' energy: -32.052
flat angles C4'-P-C4' energy: -31.954
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -30.003
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -341.197361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.197361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.828403 (E_RNA)
where:
Base-Base interactions energy: -212.464
where: short stacking energy: -97.028
Base-Backbone interact. energy: -0.380
local terms energy: -135.984594
where:
bonds (distance) C4'-P energy: -32.102
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -15.678
tors. eta vs tors. theta energy: -30.041
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: 7, replica: 10
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -308.434444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.434444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.288564 (E_RNA)
where:
Base-Base interactions energy: -195.413
where: short stacking energy: -94.421
Base-Backbone interact. energy: -0.295
local terms energy: -115.806521
where:
bonds (distance) C4'-P energy: -22.982
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -31.400
flat angles P-C4'-P energy: -13.166
tors. eta vs tors. theta energy: -22.143
Dist. restrs. and SS energy: 2.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -270.361625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.361625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.900163 (E_RNA)
where:
Base-Base interactions energy: -146.366
where: short stacking energy: -85.632
Base-Backbone interact. energy: 0.135
local terms energy: -129.668774
where:
bonds (distance) C4'-P energy: -22.846
bonds (distance) P-C4' energy: -34.224
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -17.842
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: 9, replica: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -267.483339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.483339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.095951 (E_RNA)
where:
Base-Base interactions energy: -140.002
where: short stacking energy: -68.279
Base-Backbone interact. energy: -0.391
local terms energy: -129.702799
where:
bonds (distance) C4'-P energy: -31.912
bonds (distance) P-C4' energy: -37.477
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -18.372
tors. eta vs tors. theta energy: -14.257
Dist. restrs. and SS energy: 2.613 (S_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: 8
Temperature: 1.350000
Total energy: -184.354818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.354818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.052230 (E_RNA)
where:
Base-Base interactions energy: -83.804
where: short stacking energy: -50.185
Base-Backbone interact. energy: 0.730
local terms energy: -104.978259
where:
bonds (distance) C4'-P energy: -22.175
bonds (distance) P-C4' energy: -32.853
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -2.664
Dist. restrs. and SS energy: 3.697 (S_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: 9
Temperature: 0.900000
Total energy: -468.767394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.767394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.438311 (E_RNA)
where:
Base-Base interactions energy: -306.452
where: short stacking energy: -154.923
Base-Backbone interact. energy: -1.507
local terms energy: -163.479074
where:
bonds (distance) C4'-P energy: -29.287
bonds (distance) P-C4' energy: -34.205
flat angles C4'-P-C4' energy: -35.318
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -43.253
Dist. restrs. and SS energy: 2.671 (S_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: 9
Temperature: 0.950000
Total energy: -440.597365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.597365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.522527 (E_RNA)
where:
Base-Base interactions energy: -286.172
where: short stacking energy: -142.570
Base-Backbone interact. energy: -0.142
local terms energy: -156.208727
where:
bonds (distance) C4'-P energy: -26.594
bonds (distance) P-C4' energy: -38.316
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -38.929
Dist. restrs. and SS energy: 1.925 (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: 6
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -434.450244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.450244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.136351 (E_RNA)
where:
Base-Base interactions energy: -285.080
where: short stacking energy: -122.997
Base-Backbone interact. energy: 0.247
local terms energy: -151.303781
where:
bonds (distance) C4'-P energy: -32.052
bonds (distance) P-C4' energy: -30.725
flat angles C4'-P-C4' energy: -34.100
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -30.333
Dist. restrs. and SS energy: 1.686 (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: 2
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -424.040493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.040493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.743275 (E_RNA)
where:
Base-Base interactions energy: -271.986
where: short stacking energy: -122.404
Base-Backbone interact. energy: 0.650
local terms energy: -155.406320
where:
bonds (distance) C4'-P energy: -27.778
bonds (distance) P-C4' energy: -33.124
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -24.404
tors. eta vs tors. theta energy: -37.241
Dist. restrs. and SS energy: 2.703 (S_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: 9
Temperature: 1.100000
Total energy: -348.026127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.026127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.940623 (E_RNA)
where:
Base-Base interactions energy: -206.096
where: short stacking energy: -95.330
Base-Backbone interact. energy: -1.415
local terms energy: -145.429488
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -38.124
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -27.004
tors. eta vs tors. theta energy: -20.759
Dist. restrs. and SS energy: 4.914 (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: 10
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -308.070513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.070513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.236347 (E_RNA)
where:
Base-Base interactions energy: -165.769
where: short stacking energy: -78.519
Base-Backbone interact. energy: -1.272
local terms energy: -143.195591
where:
bonds (distance) C4'-P energy: -34.236
bonds (distance) P-C4' energy: -40.756
flat angles C4'-P-C4' energy: -28.163
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -17.515
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -283.385562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.385562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.109805 (E_RNA)
where:
Base-Base interactions energy: -170.961
where: short stacking energy: -86.808
Base-Backbone interact. energy: -0.480
local terms energy: -119.669036
where:
bonds (distance) C4'-P energy: -26.912
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -32.019
flat angles P-C4'-P energy: -11.539
tors. eta vs tors. theta energy: -20.560
Dist. restrs. and SS energy: 7.724 (S_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: -300.165296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.165296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.501164 (E_RNA)
where:
Base-Base interactions energy: -185.366
where: short stacking energy: -103.845
Base-Backbone interact. energy: -0.105
local terms energy: -117.029860
where:
bonds (distance) C4'-P energy: -23.419
bonds (distance) P-C4' energy: -20.174
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -21.511
Dist. restrs. and SS energy: 2.336 (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: 9
Temperature: 1.300000
Total energy: -284.094775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.094775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.697303 (E_RNA)
where:
Base-Base interactions energy: -173.704
where: short stacking energy: -98.657
Base-Backbone interact. energy: -0.043
local terms energy: -112.950385
where:
bonds (distance) C4'-P energy: -28.881
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -25.561
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -20.326
Dist. restrs. and SS energy: 2.603 (S_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: 9
Temperature: 1.350000
Total energy: -175.410684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.410684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.595313 (E_RNA)
where:
Base-Base interactions energy: -93.710
where: short stacking energy: -61.087
Base-Backbone interact. energy: 1.780
local terms energy: -89.665668
where:
bonds (distance) C4'-P energy: -27.709
bonds (distance) P-C4' energy: -33.373
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -10.141
tors. eta vs tors. theta energy: 1.197
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: 1, replica: 1
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -441.809645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.809645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.722450 (E_RNA)
where:
Base-Base interactions energy: -283.847
where: short stacking energy: -144.739
Base-Backbone interact. energy: -0.196
local terms energy: -159.679669
where:
bonds (distance) C4'-P energy: -31.781
bonds (distance) P-C4' energy: -34.920
flat angles C4'-P-C4' energy: -34.302
flat angles P-C4'-P energy: -20.820
tors. eta vs tors. theta energy: -37.856
Dist. restrs. and SS energy: 1.913 (S_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: -469.267149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.267149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.640562 (E_RNA)
where:
Base-Base interactions energy: -308.738
where: short stacking energy: -150.296
Base-Backbone interact. energy: 0.812
local terms energy: -162.714715
where:
bonds (distance) C4'-P energy: -24.526
bonds (distance) P-C4' energy: -38.402
flat angles C4'-P-C4' energy: -36.011
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -44.971
Dist. restrs. and SS energy: 1.373 (S_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: -444.942876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.942876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.599188 (E_RNA)
where:
Base-Base interactions energy: -289.604
where: short stacking energy: -138.749
Base-Backbone interact. energy: -1.236
local terms energy: -155.759876
where:
bonds (distance) C4'-P energy: -31.348
bonds (distance) P-C4' energy: -27.880
flat angles C4'-P-C4' energy: -36.888
flat angles P-C4'-P energy: -17.672
tors. eta vs tors. theta energy: -41.971
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -466.419742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.419742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.465408 (E_RNA)
where:
Base-Base interactions energy: -312.087
where: short stacking energy: -136.294
Base-Backbone interact. energy: -0.592
local terms energy: -155.786862
where:
bonds (distance) C4'-P energy: -29.147
bonds (distance) P-C4' energy: -28.528
flat angles C4'-P-C4' energy: -34.977
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -39.860
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -319.640779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.640779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.649500 (E_RNA)
where:
Base-Base interactions energy: -193.848
where: short stacking energy: -96.924
Base-Backbone interact. energy: 1.259
local terms energy: -131.060915
where:
bonds (distance) C4'-P energy: -34.011
bonds (distance) P-C4' energy: -29.880
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -19.008
tors. eta vs tors. theta energy: -17.594
Dist. restrs. and SS energy: 4.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -297.956907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.956907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.016004 (E_RNA)
where:
Base-Base interactions energy: -196.819
where: short stacking energy: -105.015
Base-Backbone interact. energy: -0.431
local terms energy: -103.766243
where:
bonds (distance) C4'-P energy: -29.724
bonds (distance) P-C4' energy: -25.968
flat angles C4'-P-C4' energy: -20.303
flat angles P-C4'-P energy: 0.373
tors. eta vs tors. theta energy: -28.143
Dist. restrs. and SS energy: 3.059 (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: 8
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -311.166612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.166612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.519025 (E_RNA)
where:
Base-Base interactions energy: -176.096
where: short stacking energy: -103.243
Base-Backbone interact. energy: -0.604
local terms energy: -136.819321
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -34.786
flat angles C4'-P-C4' energy: -35.404
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -21.383
Dist. restrs. and SS energy: 2.352 (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: 10
Temperature: 1.250000
Total energy: -309.723223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.723223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.449818 (E_RNA)
where:
Base-Base interactions energy: -185.046
where: short stacking energy: -88.356
Base-Backbone interact. energy: -0.188
local terms energy: -128.215815
where:
bonds (distance) C4'-P energy: -23.133
bonds (distance) P-C4' energy: -33.597
flat angles C4'-P-C4' energy: -30.009
flat angles P-C4'-P energy: -22.885
tors. eta vs tors. theta energy: -18.592
Dist. restrs. and SS energy: 3.727 (S_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: -282.585334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.585334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.282559 (E_RNA)
where:
Base-Base interactions energy: -157.847
where: short stacking energy: -78.632
Base-Backbone interact. energy: -0.857
local terms energy: -126.578567
where:
bonds (distance) C4'-P energy: -30.766
bonds (distance) P-C4' energy: -32.569
flat angles C4'-P-C4' energy: -26.737
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -14.039
Dist. restrs. and SS energy: 2.697 (S_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: -199.682454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.682454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.460479 (E_RNA)
where:
Base-Base interactions energy: -104.446
where: short stacking energy: -50.107
Base-Backbone interact. energy: 2.429
local terms energy: -102.443893
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -32.677
flat angles C4'-P-C4' energy: -20.900
flat angles P-C4'-P energy: -24.899
tors. eta vs tors. theta energy: 6.318
Dist. restrs. and SS energy: 4.778 (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: 1
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -424.492377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.492377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.479430 (E_RNA)
where:
Base-Base interactions energy: -266.251
where: short stacking energy: -134.720
Base-Backbone interact. energy: -0.648
local terms energy: -159.656104
where:
bonds (distance) C4'-P energy: -33.120
bonds (distance) P-C4' energy: -39.092
flat angles C4'-P-C4' energy: -33.580
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -36.479
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -462.948827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.948827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.048016 (E_RNA)
where:
Base-Base interactions energy: -306.199
where: short stacking energy: -133.705
Base-Backbone interact. energy: -1.310
local terms energy: -157.538931
where:
bonds (distance) C4'-P energy: -30.619
bonds (distance) P-C4' energy: -31.072
flat angles C4'-P-C4' energy: -34.264
flat angles P-C4'-P energy: -26.476
tors. eta vs tors. theta energy: -35.107
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -459.502409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.502409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.775860 (E_RNA)
where:
Base-Base interactions energy: -299.627
where: short stacking energy: -137.283
Base-Backbone interact. energy: -1.052
local terms energy: -161.097536
where:
bonds (distance) C4'-P energy: -37.732
bonds (distance) P-C4' energy: -29.863
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -22.616
tors. eta vs tors. theta energy: -37.686
Dist. restrs. and SS energy: 2.273 (S_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: 11
Temperature: 1.050000
Total energy: -453.326255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.326255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.401626 (E_RNA)
where:
Base-Base interactions energy: -298.322
where: short stacking energy: -139.745
Base-Backbone interact. energy: -0.146
local terms energy: -156.933666
where:
bonds (distance) C4'-P energy: -23.813
bonds (distance) P-C4' energy: -32.325
flat angles C4'-P-C4' energy: -38.369
flat angles P-C4'-P energy: -19.115
tors. eta vs tors. theta energy: -43.312
Dist. restrs. and SS energy: 2.075 (S_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: 11
Temperature: 1.100000
Total energy: -338.954999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.954999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.015531 (E_RNA)
where:
Base-Base interactions energy: -207.014
where: short stacking energy: -105.098
Base-Backbone interact. energy: -0.029
local terms energy: -138.971725
where:
bonds (distance) C4'-P energy: -29.357
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -22.648
tors. eta vs tors. theta energy: -25.821
Dist. restrs. and SS energy: 7.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -332.855401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.855401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.389387 (E_RNA)
where:
Base-Base interactions energy: -194.958
where: short stacking energy: -104.942
Base-Backbone interact. energy: -0.396
local terms energy: -140.035487
where:
bonds (distance) C4'-P energy: -29.959
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -34.792
flat angles P-C4'-P energy: -21.102
tors. eta vs tors. theta energy: -26.328
Dist. restrs. and SS energy: 2.534 (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: 8
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -311.467481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.467481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.637282 (E_RNA)
where:
Base-Base interactions energy: -177.449
where: short stacking energy: -92.691
Base-Backbone interact. energy: -0.666
local terms energy: -135.521579
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -35.081
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -19.756
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -314.977799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.977799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.610233 (E_RNA)
where:
Base-Base interactions energy: -191.122
where: short stacking energy: -88.899
Base-Backbone interact. energy: 1.290
local terms energy: -127.778058
where:
bonds (distance) C4'-P energy: -27.933
bonds (distance) P-C4' energy: -35.411
flat angles C4'-P-C4' energy: -29.089
flat angles P-C4'-P energy: -15.408
tors. eta vs tors. theta energy: -19.938
Dist. restrs. and SS energy: 2.632 (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: 9
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -285.409270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.409270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.689043 (E_RNA)
where:
Base-Base interactions energy: -167.685
where: short stacking energy: -74.424
Base-Backbone interact. energy: -0.765
local terms energy: -119.238641
where:
bonds (distance) C4'-P energy: -23.391
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -15.635
tors. eta vs tors. theta energy: -21.842
Dist. restrs. and SS energy: 2.280 (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: 11
Temperature: 1.350000
Total energy: -224.477789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.477789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.610237 (E_RNA)
where:
Base-Base interactions energy: -104.226
where: short stacking energy: -61.132
Base-Backbone interact. energy: -1.321
local terms energy: -122.062853
where:
bonds (distance) C4'-P energy: -26.377
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -35.023
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -8.735
Dist. restrs. and SS energy: 3.132 (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: 6
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -495.812108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.812108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.069642 (E_RNA)
where:
Base-Base interactions energy: -330.782
where: short stacking energy: -141.905
Base-Backbone interact. energy: -2.781
local terms energy: -164.507161
where:
bonds (distance) C4'-P energy: -36.520
bonds (distance) P-C4' energy: -27.692
flat angles C4'-P-C4' energy: -33.779
flat angles P-C4'-P energy: -24.082
tors. eta vs tors. theta energy: -42.435
Dist. restrs. and SS energy: 2.258 (S_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: 12
Temperature: 0.950000
Total energy: -434.734908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.734908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.744988 (E_RNA)
where:
Base-Base interactions energy: -274.881
where: short stacking energy: -142.723
Base-Backbone interact. energy: -0.627
local terms energy: -161.237322
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -34.150
flat angles C4'-P-C4' energy: -34.402
flat angles P-C4'-P energy: -26.440
tors. eta vs tors. theta energy: -38.519
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -458.462032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.462032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.816996 (E_RNA)
where:
Base-Base interactions energy: -294.224
where: short stacking energy: -146.188
Base-Backbone interact. energy: -1.081
local terms energy: -165.512486
where:
bonds (distance) C4'-P energy: -30.633
bonds (distance) P-C4' energy: -32.746
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -27.221
tors. eta vs tors. theta energy: -43.520
Dist. restrs. and SS energy: 2.355 (S_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: 12
Temperature: 1.050000
Total energy: -426.623444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.623444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.509221 (E_RNA)
where:
Base-Base interactions energy: -267.397
where: short stacking energy: -138.431
Base-Backbone interact. energy: -0.261
local terms energy: -160.851580
where:
bonds (distance) C4'-P energy: -26.257
bonds (distance) P-C4' energy: -36.429
flat angles C4'-P-C4' energy: -33.634
flat angles P-C4'-P energy: -24.106
tors. eta vs tors. theta energy: -40.426
Dist. restrs. and SS energy: 1.886 (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: 10
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -374.481600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.481600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.976552 (E_RNA)
where:
Base-Base interactions energy: -237.466
where: short stacking energy: -123.709
Base-Backbone interact. energy: -0.253
local terms energy: -139.257379
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -29.252
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -20.925
tors. eta vs tors. theta energy: -28.227
Dist. restrs. and SS energy: 2.495 (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: 4
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -364.972132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.972132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.706226 (E_RNA)
where:
Base-Base interactions energy: -223.357
where: short stacking energy: -98.205
Base-Backbone interact. energy: 0.085
local terms energy: -147.435033
where:
bonds (distance) C4'-P energy: -30.915
bonds (distance) P-C4' energy: -37.015
flat angles C4'-P-C4' energy: -29.221
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -31.287
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: 7, replica: 7
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -384.144653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.144653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.469005 (E_RNA)
where:
Base-Base interactions energy: -247.424
where: short stacking energy: -121.645
Base-Backbone interact. energy: 1.372
local terms energy: -140.417603
where:
bonds (distance) C4'-P energy: -25.204
bonds (distance) P-C4' energy: -33.608
flat angles C4'-P-C4' energy: -36.356
flat angles P-C4'-P energy: -17.768
tors. eta vs tors. theta energy: -27.482
Dist. restrs. and SS energy: 2.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -308.315069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.315069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.625760 (E_RNA)
where:
Base-Base interactions energy: -190.590
where: short stacking energy: -84.968
Base-Backbone interact. energy: -0.383
local terms energy: -120.652487
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -29.497
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -13.781
Dist. restrs. and SS energy: 3.311 (S_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: 12
Temperature: 1.300000
Total energy: -283.630406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.630406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.735129 (E_RNA)
where:
Base-Base interactions energy: -172.726
where: short stacking energy: -80.583
Base-Backbone interact. energy: -0.659
local terms energy: -113.350825
where:
bonds (distance) C4'-P energy: -26.378
bonds (distance) P-C4' energy: -34.841
flat angles C4'-P-C4' energy: -28.105
flat angles P-C4'-P energy: -10.042
tors. eta vs tors. theta energy: -13.985
Dist. restrs. and SS energy: 3.105 (S_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: 12
Temperature: 1.350000
Total energy: -242.921517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.921517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.170184 (E_RNA)
where:
Base-Base interactions energy: -144.040
where: short stacking energy: -78.493
Base-Backbone interact. energy: 0.454
local terms energy: -101.584362
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -22.952
flat angles C4'-P-C4' energy: -26.987
flat angles P-C4'-P energy: -9.534
tors. eta vs tors. theta energy: -16.848
Dist. restrs. and SS energy: 2.249 (S_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: -496.647059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.647059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.954117 (E_RNA)
where:
Base-Base interactions energy: -330.797
where: short stacking energy: -149.640
Base-Backbone interact. energy: -3.051
local terms energy: -166.105751
where:
bonds (distance) C4'-P energy: -32.286
bonds (distance) P-C4' energy: -38.592
flat angles C4'-P-C4' energy: -37.511
flat angles P-C4'-P energy: -16.099
tors. eta vs tors. theta energy: -41.617
Dist. restrs. and SS energy: 3.307 (S_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: -468.115915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.115915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.185903 (E_RNA)
where:
Base-Base interactions energy: -313.417
where: short stacking energy: -134.598
Base-Backbone interact. energy: -1.709
local terms energy: -155.059189
where:
bonds (distance) C4'-P energy: -35.579
bonds (distance) P-C4' energy: -30.730
flat angles C4'-P-C4' energy: -27.265
flat angles P-C4'-P energy: -24.563
tors. eta vs tors. theta energy: -36.922
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -423.819955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.819955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.701350 (E_RNA)
where:
Base-Base interactions energy: -268.523
where: short stacking energy: -128.335
Base-Backbone interact. energy: -0.528
local terms energy: -157.650452
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -37.068
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -25.233
tors. eta vs tors. theta energy: -36.902
Dist. restrs. and SS energy: 2.881 (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: 10
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -348.927504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.927504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.717710 (E_RNA)
where:
Base-Base interactions energy: -195.738
where: short stacking energy: -109.453
Base-Backbone interact. energy: -0.189
local terms energy: -154.791103
where:
bonds (distance) C4'-P energy: -34.702
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -26.417
tors. eta vs tors. theta energy: -29.745
Dist. restrs. and SS energy: 1.790 (S_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: 13
Temperature: 1.100000
Total energy: -395.264910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.264910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.662243 (E_RNA)
where:
Base-Base interactions energy: -252.529
where: short stacking energy: -129.258
Base-Backbone interact. energy: -0.064
local terms energy: -145.839770
where:
bonds (distance) C4'-P energy: -29.672
bonds (distance) P-C4' energy: -31.021
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -32.817
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -424.464820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.464820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.008572 (E_RNA)
where:
Base-Base interactions energy: -278.020
where: short stacking energy: -139.622
Base-Backbone interact. energy: -0.008
local terms energy: -147.981019
where:
bonds (distance) C4'-P energy: -31.544
bonds (distance) P-C4' energy: -19.700
flat angles C4'-P-C4' energy: -35.006
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -42.304
Dist. restrs. and SS energy: 1.544 (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: 4
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -311.042804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.042804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.693867 (E_RNA)
where:
Base-Base interactions energy: -187.013
where: short stacking energy: -89.657
Base-Backbone interact. energy: 0.851
local terms energy: -129.532483
where:
bonds (distance) C4'-P energy: -33.668
bonds (distance) P-C4' energy: -30.893
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -15.334
tors. eta vs tors. theta energy: -16.676
Dist. restrs. and SS energy: 4.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -304.237337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.237337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.940200 (E_RNA)
where:
Base-Base interactions energy: -183.815
where: short stacking energy: -78.242
Base-Backbone interact. energy: -1.418
local terms energy: -120.707609
where:
bonds (distance) C4'-P energy: -19.243
bonds (distance) P-C4' energy: -30.057
flat angles C4'-P-C4' energy: -34.554
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -14.901
Dist. restrs. and SS energy: 1.703 (S_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: 13
Temperature: 1.300000
Total energy: -280.140068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.140068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.497677 (E_RNA)
where:
Base-Base interactions energy: -158.162
where: short stacking energy: -83.687
Base-Backbone interact. energy: -1.478
local terms energy: -122.857988
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -22.226
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -21.028
Dist. restrs. and SS energy: 2.358 (S_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: 13
Temperature: 1.350000
Total energy: -264.844064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.844064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.474103 (E_RNA)
where:
Base-Base interactions energy: -158.957
where: short stacking energy: -90.145
Base-Backbone interact. energy: -0.221
local terms energy: -108.296505
where:
bonds (distance) C4'-P energy: -27.555
bonds (distance) P-C4' energy: -24.861
flat angles C4'-P-C4' energy: -16.417
flat angles P-C4'-P energy: -19.956
tors. eta vs tors. theta energy: -19.507
Dist. restrs. and SS energy: 2.630 (S_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: -504.050836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.050836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.825592 (E_RNA)
where:
Base-Base interactions energy: -328.352
where: short stacking energy: -160.149
Base-Backbone interact. energy: -0.281
local terms energy: -177.192323
where:
bonds (distance) C4'-P energy: -35.108
bonds (distance) P-C4' energy: -37.588
flat angles C4'-P-C4' energy: -35.656
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -48.159
Dist. restrs. and SS energy: 1.775 (S_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: -455.585374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.585374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.659148 (E_RNA)
where:
Base-Base interactions energy: -305.996
where: short stacking energy: -146.074
Base-Backbone interact. energy: -0.437
local terms energy: -152.853411
where:
bonds (distance) C4'-P energy: -28.871
bonds (distance) P-C4' energy: -32.927
flat angles C4'-P-C4' energy: -31.989
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -36.881
Dist. restrs. and SS energy: 3.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -429.184741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.184741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.974542 (E_RNA)
where:
Base-Base interactions energy: -276.851
where: short stacking energy: -127.651
Base-Backbone interact. energy: -0.119
local terms energy: -155.286996
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -37.514
flat angles C4'-P-C4' energy: -33.298
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -33.745
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -374.805767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.805767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.548284 (E_RNA)
where:
Base-Base interactions energy: -230.393
where: short stacking energy: -115.773
Base-Backbone interact. energy: 0.065
local terms energy: -146.219397
where:
bonds (distance) C4'-P energy: -32.027
bonds (distance) P-C4' energy: -34.202
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -32.780
Dist. restrs. and SS energy: 1.743 (S_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: 14
Temperature: 1.100000
Total energy: -462.095734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.095734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.963432 (E_RNA)
where:
Base-Base interactions energy: -307.313
where: short stacking energy: -135.076
Base-Backbone interact. energy: -0.527
local terms energy: -156.123151
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -40.189
Dist. restrs. and SS energy: 1.868 (S_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: 14
Temperature: 1.150000
Total energy: -421.724702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.724702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.942622 (E_RNA)
where:
Base-Base interactions energy: -274.860
where: short stacking energy: -121.473
Base-Backbone interact. energy: -0.877
local terms energy: -149.205253
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -32.560
flat angles C4'-P-C4' energy: -37.178
flat angles P-C4'-P energy: -15.287
tors. eta vs tors. theta energy: -35.392
Dist. restrs. and SS energy: 3.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -331.875320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.875320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.331477 (E_RNA)
where:
Base-Base interactions energy: -207.045
where: short stacking energy: -89.869
Base-Backbone interact. energy: -1.758
local terms energy: -131.775144
where:
bonds (distance) C4'-P energy: -31.622
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -32.423
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -16.319
Dist. restrs. and SS energy: 8.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -309.601627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.601627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.546033 (E_RNA)
where:
Base-Base interactions energy: -194.395
where: short stacking energy: -92.749
Base-Backbone interact. energy: 0.579
local terms energy: -116.730192
where:
bonds (distance) C4'-P energy: -29.963
bonds (distance) P-C4' energy: -35.461
flat angles C4'-P-C4' energy: -16.740
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -15.823
Dist. restrs. and SS energy: 0.944 (S_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: -257.706872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.706872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.355550 (E_RNA)
where:
Base-Base interactions energy: -146.497
where: short stacking energy: -75.124
Base-Backbone interact. energy: -0.455
local terms energy: -114.402889
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -28.332
flat angles C4'-P-C4' energy: -28.643
flat angles P-C4'-P energy: -15.072
tors. eta vs tors. theta energy: -16.237
Dist. restrs. and SS energy: 3.649 (S_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: -280.094272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.094272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.247271 (E_RNA)
where:
Base-Base interactions energy: -173.948
where: short stacking energy: -92.378
Base-Backbone interact. energy: 0.484
local terms energy: -108.783499
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -22.844
flat angles P-C4'-P energy: -14.527
tors. eta vs tors. theta energy: -20.336
Dist. restrs. and SS energy: 2.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -517.081144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.081144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.091348 (E_RNA)
where:
Base-Base interactions energy: -336.785
where: short stacking energy: -158.780
Base-Backbone interact. energy: -1.205
local terms energy: -181.101363
where:
bonds (distance) C4'-P energy: -39.595
bonds (distance) P-C4' energy: -38.810
flat angles C4'-P-C4' energy: -34.600
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -44.391
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -467.343190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.343190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.652687 (E_RNA)
where:
Base-Base interactions energy: -304.298
where: short stacking energy: -141.042
Base-Backbone interact. energy: -0.224
local terms energy: -164.130507
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -35.611
flat angles C4'-P-C4' energy: -36.348
flat angles P-C4'-P energy: -25.169
tors. eta vs tors. theta energy: -38.043
Dist. restrs. and SS energy: 1.309 (S_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: 15
Temperature: 1.000000
Total energy: -430.229136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.229136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.833873 (E_RNA)
where:
Base-Base interactions energy: -286.810
where: short stacking energy: -135.990
Base-Backbone interact. energy: 0.393
local terms energy: -150.916021
where:
bonds (distance) C4'-P energy: -26.456
bonds (distance) P-C4' energy: -30.825
flat angles C4'-P-C4' energy: -33.767
flat angles P-C4'-P energy: -24.899
tors. eta vs tors. theta energy: -34.968
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.500 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -453.107729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.107729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.557261 (E_RNA)
where:
Base-Base interactions energy: -294.331
where: short stacking energy: -132.002
Base-Backbone interact. energy: 1.372
local terms energy: -162.598435
where:
bonds (distance) C4'-P energy: -29.729
bonds (distance) P-C4' energy: -34.373
flat angles C4'-P-C4' energy: -40.173
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -33.216
Dist. restrs. and SS energy: 2.450 (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: 10
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -355.184954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.184954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.068602 (E_RNA)
where:
Base-Base interactions energy: -220.861
where: short stacking energy: -107.824
Base-Backbone interact. energy: -2.280
local terms energy: -133.927255
where:
bonds (distance) C4'-P energy: -29.135
bonds (distance) P-C4' energy: -35.913
flat angles C4'-P-C4' energy: -20.887
flat angles P-C4'-P energy: -25.949
tors. eta vs tors. theta energy: -22.043
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -404.600009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.600009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.206103 (E_RNA)
where:
Base-Base interactions energy: -262.502
where: short stacking energy: -118.876
Base-Backbone interact. energy: 0.051
local terms energy: -143.754589
where:
bonds (distance) C4'-P energy: -30.654
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -32.955
flat angles P-C4'-P energy: -17.400
tors. eta vs tors. theta energy: -34.167
Dist. restrs. and SS energy: 1.606 (S_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: 15
Temperature: 1.200000
Total energy: -332.036042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.036042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.019593 (E_RNA)
where:
Base-Base interactions energy: -211.301
where: short stacking energy: -90.235
Base-Backbone interact. energy: -1.299
local terms energy: -130.665504
where:
bonds (distance) C4'-P energy: -26.672
bonds (distance) P-C4' energy: -31.460
flat angles C4'-P-C4' energy: -30.171
flat angles P-C4'-P energy: -17.122
tors. eta vs tors. theta energy: -25.240
Dist. restrs. and SS energy: 9.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -299.077606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.077606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.248001 (E_RNA)
where:
Base-Base interactions energy: -177.841
where: short stacking energy: -87.183
Base-Backbone interact. energy: -0.533
local terms energy: -121.873934
where:
bonds (distance) C4'-P energy: -31.866
bonds (distance) P-C4' energy: -32.366
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -12.374
tors. eta vs tors. theta energy: -14.178
Dist. restrs. and SS energy: 1.170 (S_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: 15
Temperature: 1.300000
Total energy: -287.891220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.891220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.386076 (E_RNA)
where:
Base-Base interactions energy: -178.859
where: short stacking energy: -75.413
Base-Backbone interact. energy: -0.249
local terms energy: -111.278606
where:
bonds (distance) C4'-P energy: -17.878
bonds (distance) P-C4' energy: -32.613
flat angles C4'-P-C4' energy: -24.587
flat angles P-C4'-P energy: -20.614
tors. eta vs tors. theta energy: -15.586
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -266.902227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.902227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.112303 (E_RNA)
where:
Base-Base interactions energy: -162.157
where: short stacking energy: -74.122
Base-Backbone interact. energy: -0.958
local terms energy: -104.996957
where:
bonds (distance) C4'-P energy: -25.874
bonds (distance) P-C4' energy: -29.748
flat angles C4'-P-C4' energy: -26.381
flat angles P-C4'-P energy: -11.414
tors. eta vs tors. theta energy: -11.580
Dist. restrs. and SS energy: 1.210 (S_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: 16
Temperature: 0.900000
Total energy: -508.738107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.738107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.272022 (E_RNA)
where:
Base-Base interactions energy: -332.836
where: short stacking energy: -155.449
Base-Backbone interact. energy: -0.546
local terms energy: -176.890149
where:
bonds (distance) C4'-P energy: -35.572
bonds (distance) P-C4' energy: -34.851
flat angles C4'-P-C4' energy: -37.706
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -45.119
Dist. restrs. and SS energy: 1.534 (S_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: 16
Temperature: 0.950000
Total energy: -501.487844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.487844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.590850 (E_RNA)
where:
Base-Base interactions energy: -330.502
where: short stacking energy: -154.885
Base-Backbone interact. energy: -0.070
local terms energy: -173.019420
where:
bonds (distance) C4'-P energy: -35.612
bonds (distance) P-C4' energy: -34.161
flat angles C4'-P-C4' energy: -34.342
flat angles P-C4'-P energy: -26.373
tors. eta vs tors. theta energy: -42.531
Dist. restrs. and SS energy: 2.103 (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: 7
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -469.219130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.219130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.390369 (E_RNA)
where:
Base-Base interactions energy: -319.929
where: short stacking energy: -114.595
Base-Backbone interact. energy: -1.170
local terms energy: -150.291280
where:
bonds (distance) C4'-P energy: -31.338
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -38.306
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -31.775
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -411.873393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.873393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.107753 (E_RNA)
where:
Base-Base interactions energy: -266.375
where: short stacking energy: -121.794
Base-Backbone interact. energy: 0.967
local terms energy: -150.699453
where:
bonds (distance) C4'-P energy: -32.210
bonds (distance) P-C4' energy: -36.280
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -27.237
tors. eta vs tors. theta energy: -24.480
Dist. restrs. and SS energy: 4.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -436.656778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.656778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.114324 (E_RNA)
where:
Base-Base interactions energy: -293.956
where: short stacking energy: -131.116
Base-Backbone interact. energy: 0.561
local terms energy: -147.719993
where:
bonds (distance) C4'-P energy: -35.049
bonds (distance) P-C4' energy: -31.434
flat angles C4'-P-C4' energy: -32.225
flat angles P-C4'-P energy: -19.692
tors. eta vs tors. theta energy: -29.320
Dist. restrs. and SS energy: 4.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -325.233721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.233721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.546832 (E_RNA)
where:
Base-Base interactions energy: -184.006
where: short stacking energy: -103.847
Base-Backbone interact. energy: -0.675
local terms energy: -142.865799
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -33.187
flat angles P-C4'-P energy: -25.420
tors. eta vs tors. theta energy: -26.063
Dist. restrs. and SS energy: 2.313 (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: 9
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -335.023398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.023398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.616241 (E_RNA)
where:
Base-Base interactions energy: -211.544
where: short stacking energy: -99.483
Base-Backbone interact. energy: 1.007
local terms energy: -127.079076
where:
bonds (distance) C4'-P energy: -20.152
bonds (distance) P-C4' energy: -28.709
flat angles C4'-P-C4' energy: -32.907
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -25.406
Dist. restrs. and SS energy: 2.593 (S_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: -283.626135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.626135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.344402 (E_RNA)
where:
Base-Base interactions energy: -172.766
where: short stacking energy: -69.361
Base-Backbone interact. energy: 0.077
local terms energy: -115.655864
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -26.935
flat angles C4'-P-C4' energy: -34.909
flat angles P-C4'-P energy: -15.388
tors. eta vs tors. theta energy: -10.848
Dist. restrs. and SS energy: 4.718 (S_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: -301.602830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.602830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.191580 (E_RNA)
where:
Base-Base interactions energy: -170.439
where: short stacking energy: -92.739
Base-Backbone interact. energy: -0.282
local terms energy: -134.316689
where:
bonds (distance) C4'-P energy: -27.602
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -27.792
flat angles P-C4'-P energy: -23.223
tors. eta vs tors. theta energy: -25.097
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -310.532202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.532202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.919219 (E_RNA)
where:
Base-Base interactions energy: -186.984
where: short stacking energy: -92.023
Base-Backbone interact. energy: 0.056
local terms energy: -125.991396
where:
bonds (distance) C4'-P energy: -32.570
bonds (distance) P-C4' energy: -22.058
flat angles C4'-P-C4' energy: -34.722
flat angles P-C4'-P energy: -20.013
tors. eta vs tors. theta energy: -16.629
Dist. restrs. and SS energy: 2.387 (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: 17
Temperature: 0.900000
Total energy: -519.361780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.361780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.283275 (E_RNA)
where:
Base-Base interactions energy: -348.459
where: short stacking energy: -158.347
Base-Backbone interact. energy: -1.232
local terms energy: -171.592027
where:
bonds (distance) C4'-P energy: -29.378
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -40.936
flat angles P-C4'-P energy: -28.182
tors. eta vs tors. theta energy: -43.190
Dist. restrs. and SS energy: 1.921 (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: 7
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -490.902993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.902993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.718120 (E_RNA)
where:
Base-Base interactions energy: -319.790
where: short stacking energy: -153.776
Base-Backbone interact. energy: -0.516
local terms energy: -172.411881
where:
bonds (distance) C4'-P energy: -33.057
bonds (distance) P-C4' energy: -33.085
flat angles C4'-P-C4' energy: -39.350
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -46.577
Dist. restrs. and SS energy: 1.815 (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: 2
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -491.839133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.839133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.801811 (E_RNA)
where:
Base-Base interactions energy: -320.764
where: short stacking energy: -149.395
Base-Backbone interact. energy: -0.446
local terms energy: -172.591680
where:
bonds (distance) C4'-P energy: -36.850
bonds (distance) P-C4' energy: -37.246
flat angles C4'-P-C4' energy: -39.157
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -40.006
Dist. restrs. and SS energy: 1.963 (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: 3
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -448.166445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.166445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.197017 (E_RNA)
where:
Base-Base interactions energy: -302.789
where: short stacking energy: -129.252
Base-Backbone interact. energy: 0.074
local terms energy: -147.276448
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -33.835
flat angles C4'-P-C4' energy: -30.872
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -33.972
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -402.711346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.711346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.527545 (E_RNA)
where:
Base-Base interactions energy: -257.498
where: short stacking energy: -123.443
Base-Backbone interact. energy: -0.793
local terms energy: -146.236087
where:
bonds (distance) C4'-P energy: -20.688
bonds (distance) P-C4' energy: -35.229
flat angles C4'-P-C4' energy: -34.016
flat angles P-C4'-P energy: -20.310
tors. eta vs tors. theta energy: -35.993
Dist. restrs. and SS energy: 1.816 (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: 17
Temperature: 1.150000
Total energy: -306.134111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.134111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.931399 (E_RNA)
where:
Base-Base interactions energy: -186.244
where: short stacking energy: -94.900
Base-Backbone interact. energy: -0.335
local terms energy: -121.351775
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -32.831
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -14.153
tors. eta vs tors. theta energy: -21.485
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -329.459684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.459684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.143401 (E_RNA)
where:
Base-Base interactions energy: -204.608
where: short stacking energy: -101.857
Base-Backbone interact. energy: -0.505
local terms energy: -126.030729
where:
bonds (distance) C4'-P energy: -28.865
bonds (distance) P-C4' energy: -31.699
flat angles C4'-P-C4' energy: -24.287
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -16.513
Dist. restrs. and SS energy: 1.684 (S_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: -333.951078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.951078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.066979 (E_RNA)
where:
Base-Base interactions energy: -207.747
where: short stacking energy: -92.456
Base-Backbone interact. energy: -0.494
local terms energy: -129.826421
where:
bonds (distance) C4'-P energy: -26.419
bonds (distance) P-C4' energy: -33.944
flat angles C4'-P-C4' energy: -34.804
flat angles P-C4'-P energy: -16.939
tors. eta vs tors. theta energy: -17.721
Dist. restrs. and SS energy: 4.116 (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: 5
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -292.928744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.928744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.078673 (E_RNA)
where:
Base-Base interactions energy: -181.219
where: short stacking energy: -85.414
Base-Backbone interact. energy: -0.584
local terms energy: -114.183483
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -27.792
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -28.658
tors. eta vs tors. theta energy: -11.790
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -310.481426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.481426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.152151 (E_RNA)
where:
Base-Base interactions energy: -180.360
where: short stacking energy: -109.004
Base-Backbone interact. energy: -0.368
local terms energy: -132.902780
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -27.817
flat angles C4'-P-C4' energy: -24.425
flat angles P-C4'-P energy: -24.915
tors. eta vs tors. theta energy: -27.702
Dist. restrs. and SS energy: 2.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -500.923746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.923746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.637673 (E_RNA)
where:
Base-Base interactions energy: -331.476
where: short stacking energy: -156.533
Base-Backbone interact. energy: -3.535
local terms energy: -167.626657
where:
bonds (distance) C4'-P energy: -32.760
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -38.817
flat angles P-C4'-P energy: -26.154
tors. eta vs tors. theta energy: -41.553
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -505.835579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.835579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.992042 (E_RNA)
where:
Base-Base interactions energy: -352.035
where: short stacking energy: -166.990
Base-Backbone interact. energy: -0.751
local terms energy: -155.250160
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -32.932
flat angles C4'-P-C4' energy: -26.237
flat angles P-C4'-P energy: -25.860
tors. eta vs tors. theta energy: -43.228
Dist. restrs. and SS energy: 2.156 (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: 18
Temperature: 1.000000
Total energy: -479.752705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.752705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.268150 (E_RNA)
where:
Base-Base interactions energy: -309.724
where: short stacking energy: -156.169
Base-Backbone interact. energy: -1.080
local terms energy: -171.464751
where:
bonds (distance) C4'-P energy: -27.350
bonds (distance) P-C4' energy: -37.294
flat angles C4'-P-C4' energy: -36.057
flat angles P-C4'-P energy: -27.880
tors. eta vs tors. theta energy: -42.883
Dist. restrs. and SS energy: 2.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -453.986350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.986350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.725186 (E_RNA)
where:
Base-Base interactions energy: -306.679
where: short stacking energy: -128.289
Base-Backbone interact. energy: 1.121
local terms energy: -150.166721
where:
bonds (distance) C4'-P energy: -33.234
bonds (distance) P-C4' energy: -29.064
flat angles C4'-P-C4' energy: -32.320
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -35.442
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -421.475266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.475266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.405596 (E_RNA)
where:
Base-Base interactions energy: -271.987
where: short stacking energy: -129.051
Base-Backbone interact. energy: -0.142
local terms energy: -151.276923
where:
bonds (distance) C4'-P energy: -26.075
bonds (distance) P-C4' energy: -36.209
flat angles C4'-P-C4' energy: -31.931
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -37.895
Dist. restrs. and SS energy: 1.930 (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: 9
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -366.724268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.724268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.130702 (E_RNA)
where:
Base-Base interactions energy: -220.451
where: short stacking energy: -111.775
Base-Backbone interact. energy: -1.248
local terms energy: -147.431885
where:
bonds (distance) C4'-P energy: -29.325
bonds (distance) P-C4' energy: -36.814
flat angles C4'-P-C4' energy: -31.284
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -28.941
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -373.131059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.131059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.484282 (E_RNA)
where:
Base-Base interactions energy: -247.169
where: short stacking energy: -109.250
Base-Backbone interact. energy: -0.436
local terms energy: -128.879081
where:
bonds (distance) C4'-P energy: -29.499
bonds (distance) P-C4' energy: -26.003
flat angles C4'-P-C4' energy: -20.935
flat angles P-C4'-P energy: -25.004
tors. eta vs tors. theta energy: -27.439
Dist. restrs. and SS energy: 3.353 (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: 10
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -293.259923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.259923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.178621 (E_RNA)
where:
Base-Base interactions energy: -170.559
where: short stacking energy: -77.809
Base-Backbone interact. energy: -0.948
local terms energy: -123.672027
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -30.619
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -16.503
Dist. restrs. and SS energy: 1.919 (S_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: 18
Temperature: 1.300000
Total energy: -333.838191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.838191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.050244 (E_RNA)
where:
Base-Base interactions energy: -200.718
where: short stacking energy: -109.599
Base-Backbone interact. energy: -0.206
local terms energy: -136.126380
where:
bonds (distance) C4'-P energy: -28.867
bonds (distance) P-C4' energy: -35.100
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -11.807
tors. eta vs tors. theta energy: -29.626
Dist. restrs. and SS energy: 3.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -283.100938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.100938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.828623 (E_RNA)
where:
Base-Base interactions energy: -177.295
where: short stacking energy: -70.169
Base-Backbone interact. energy: -0.658
local terms energy: -106.875098
where:
bonds (distance) C4'-P energy: -26.331
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -25.484
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -15.346
Dist. restrs. and SS energy: 1.728 (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: 6
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -503.512584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.512584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.188159 (E_RNA)
where:
Base-Base interactions energy: -334.359
where: short stacking energy: -154.347
Base-Backbone interact. energy: -0.828
local terms energy: -170.000810
where:
bonds (distance) C4'-P energy: -30.482
bonds (distance) P-C4' energy: -35.180
flat angles C4'-P-C4' energy: -36.190
flat angles P-C4'-P energy: -24.774
tors. eta vs tors. theta energy: -43.375
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -502.350656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.350656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.561457 (E_RNA)
where:
Base-Base interactions energy: -336.305
where: short stacking energy: -131.940
Base-Backbone interact. energy: -2.000
local terms energy: -167.393418
where:
bonds (distance) C4'-P energy: -28.948
bonds (distance) P-C4' energy: -33.449
flat angles C4'-P-C4' energy: -38.042
flat angles P-C4'-P energy: -29.706
tors. eta vs tors. theta energy: -37.249
Dist. restrs. and SS energy: 3.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -494.512771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.512771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.289417 (E_RNA)
where:
Base-Base interactions energy: -321.822
where: short stacking energy: -152.758
Base-Backbone interact. energy: -0.454
local terms energy: -174.012970
where:
bonds (distance) C4'-P energy: -29.568
bonds (distance) P-C4' energy: -33.972
flat angles C4'-P-C4' energy: -39.461
flat angles P-C4'-P energy: -23.225
tors. eta vs tors. theta energy: -47.786
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -458.265958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.265958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.522076 (E_RNA)
where:
Base-Base interactions energy: -307.418
where: short stacking energy: -133.045
Base-Backbone interact. energy: -0.989
local terms energy: -151.114704
where:
bonds (distance) C4'-P energy: -35.509
bonds (distance) P-C4' energy: -32.931
flat angles C4'-P-C4' energy: -30.907
flat angles P-C4'-P energy: -19.473
tors. eta vs tors. theta energy: -32.295
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -423.098351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.098351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.010854 (E_RNA)
where:
Base-Base interactions energy: -274.647
where: short stacking energy: -130.889
Base-Backbone interact. energy: -0.272
local terms energy: -150.091221
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -21.519
flat angles C4'-P-C4' energy: -38.148
flat angles P-C4'-P energy: -27.085
tors. eta vs tors. theta energy: -37.013
Dist. restrs. and SS energy: 1.913 (S_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: 19
Temperature: 1.150000
Total energy: -406.277237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.277237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.007033 (E_RNA)
where:
Base-Base interactions energy: -268.743
where: short stacking energy: -114.282
Base-Backbone interact. energy: -0.548
local terms energy: -139.716524
where:
bonds (distance) C4'-P energy: -28.725
bonds (distance) P-C4' energy: -26.942
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -27.212
Dist. restrs. and SS energy: 2.730 (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: 19
Temperature: 1.200000
Total energy: -327.597703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.597703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.184675 (E_RNA)
where:
Base-Base interactions energy: -189.825
where: short stacking energy: -77.179
Base-Backbone interact. energy: -0.836
local terms energy: -138.523564
where:
bonds (distance) C4'-P energy: -26.972
bonds (distance) P-C4' energy: -40.404
flat angles C4'-P-C4' energy: -34.696
flat angles P-C4'-P energy: -18.247
tors. eta vs tors. theta energy: -18.205
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -288.734331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.734331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.003304 (E_RNA)
where:
Base-Base interactions energy: -166.192
where: short stacking energy: -103.298
Base-Backbone interact. energy: 0.179
local terms energy: -125.989844
where:
bonds (distance) C4'-P energy: -22.929
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -27.158
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -25.343
Dist. restrs. and SS energy: 3.269 (S_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: 19
Temperature: 1.300000
Total energy: -276.007739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.007739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.097681 (E_RNA)
where:
Base-Base interactions energy: -163.899
where: short stacking energy: -80.239
Base-Backbone interact. energy: -0.729
local terms energy: -112.469244
where:
bonds (distance) C4'-P energy: -27.267
bonds (distance) P-C4' energy: -32.811
flat angles C4'-P-C4' energy: -21.419
flat angles P-C4'-P energy: -16.504
tors. eta vs tors. theta energy: -14.469
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -280.742297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.742297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.366571 (E_RNA)
where:
Base-Base interactions energy: -164.961
where: short stacking energy: -72.640
Base-Backbone interact. energy: 1.186
local terms energy: -118.591838
where:
bonds (distance) C4'-P energy: -31.221
bonds (distance) P-C4' energy: -32.106
flat angles C4'-P-C4' energy: -28.043
flat angles P-C4'-P energy: -9.882
tors. eta vs tors. theta energy: -17.340
Dist. restrs. and SS energy: 1.624 (S_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: 20
Temperature: 0.900000
Total energy: -506.267872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.267872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.417865 (E_RNA)
where:
Base-Base interactions energy: -340.540
where: short stacking energy: -142.794
Base-Backbone interact. energy: -2.400
local terms energy: -165.477797
where:
bonds (distance) C4'-P energy: -33.038
bonds (distance) P-C4' energy: -35.352
flat angles C4'-P-C4' energy: -34.933
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -38.602
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -502.033031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.033031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.959516 (E_RNA)
where:
Base-Base interactions energy: -338.291
where: short stacking energy: -147.736
Base-Backbone interact. energy: -0.613
local terms energy: -165.055186
where:
bonds (distance) C4'-P energy: -34.288
bonds (distance) P-C4' energy: -31.189
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -44.184
Dist. restrs. and SS energy: 1.926 (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: 7
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -506.663869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.663869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.131431 (E_RNA)
where:
Base-Base interactions energy: -338.761
where: short stacking energy: -156.277
Base-Backbone interact. energy: -0.628
local terms energy: -168.742505
where:
bonds (distance) C4'-P energy: -23.877
bonds (distance) P-C4' energy: -40.291
flat angles C4'-P-C4' energy: -38.568
flat angles P-C4'-P energy: -18.953
tors. eta vs tors. theta energy: -47.054
Dist. restrs. and SS energy: 1.468 (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: 3
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -462.470705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.470705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.807503 (E_RNA)
where:
Base-Base interactions energy: -307.825
where: short stacking energy: -130.280
Base-Backbone interact. energy: -1.017
local terms energy: -155.965598
where:
bonds (distance) C4'-P energy: -33.842
bonds (distance) P-C4' energy: -36.476
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -33.379
Dist. restrs. and SS energy: 2.337 (S_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: 20
Temperature: 1.100000
Total energy: -413.474675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.474675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.300685 (E_RNA)
where:
Base-Base interactions energy: -276.739
where: short stacking energy: -114.455
Base-Backbone interact. energy: -0.348
local terms energy: -138.214523
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -31.533
flat angles C4'-P-C4' energy: -32.386
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -27.733
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -397.538759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.538759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.010879 (E_RNA)
where:
Base-Base interactions energy: -252.706
where: short stacking energy: -112.457
Base-Backbone interact. energy: 1.982
local terms energy: -149.286905
where:
bonds (distance) C4'-P energy: -34.896
bonds (distance) P-C4' energy: -32.275
flat angles C4'-P-C4' energy: -24.575
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: -36.461
Dist. restrs. and SS energy: 2.472 (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: 20
Temperature: 1.200000
Total energy: -300.521734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.521734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.820971 (E_RNA)
where:
Base-Base interactions energy: -192.397
where: short stacking energy: -103.759
Base-Backbone interact. energy: 0.954
local terms energy: -111.377298
where:
bonds (distance) C4'-P energy: -27.073
bonds (distance) P-C4' energy: -27.945
flat angles C4'-P-C4' energy: -15.116
flat angles P-C4'-P energy: -22.513
tors. eta vs tors. theta energy: -18.730
Dist. restrs. and SS energy: 2.299 (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: 9
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -279.753116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.753116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.947299 (E_RNA)
where:
Base-Base interactions energy: -157.340
where: short stacking energy: -68.616
Base-Backbone interact. energy: -0.883
local terms energy: -123.724439
where:
bonds (distance) C4'-P energy: -30.036
bonds (distance) P-C4' energy: -33.639
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -18.647
tors. eta vs tors. theta energy: -10.492
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -296.383504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.383504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.972869 (E_RNA)
where:
Base-Base interactions energy: -179.235
where: short stacking energy: -85.110
Base-Backbone interact. energy: -0.027
local terms energy: -119.710900
where:
bonds (distance) C4'-P energy: -29.878
bonds (distance) P-C4' energy: -28.410
flat angles C4'-P-C4' energy: -21.014
flat angles P-C4'-P energy: -17.301
tors. eta vs tors. theta energy: -23.107
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -258.715965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.715965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.105955 (E_RNA)
where:
Base-Base interactions energy: -158.984
where: short stacking energy: -78.800
Base-Backbone interact. energy: -0.362
local terms energy: -103.760301
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -20.710
flat angles C4'-P-C4' energy: -26.862
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -13.991
Dist. restrs. and SS energy: 4.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -524.435682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.435682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.636135 (E_RNA)
where:
Base-Base interactions energy: -359.640
where: short stacking energy: -151.206
Base-Backbone interact. energy: -1.617
local terms energy: -165.378985
where:
bonds (distance) C4'-P energy: -27.222
bonds (distance) P-C4' energy: -34.753
flat angles C4'-P-C4' energy: -37.074
flat angles P-C4'-P energy: -27.641
tors. eta vs tors. theta energy: -38.690
Dist. restrs. and SS energy: 2.200 (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: 21
Temperature: 0.950000
Total energy: -508.722837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.722837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.556591 (E_RNA)
where:
Base-Base interactions energy: -346.066
where: short stacking energy: -153.303
Base-Backbone interact. energy: -1.334
local terms energy: -164.156999
where:
bonds (distance) C4'-P energy: -31.791
bonds (distance) P-C4' energy: -21.013
flat angles C4'-P-C4' energy: -39.012
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 2.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -480.523721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.523721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.638069 (E_RNA)
where:
Base-Base interactions energy: -315.236
where: short stacking energy: -148.045
Base-Backbone interact. energy: 0.180
local terms energy: -167.582089
where:
bonds (distance) C4'-P energy: -26.546
bonds (distance) P-C4' energy: -33.674
flat angles C4'-P-C4' energy: -36.927
flat angles P-C4'-P energy: -28.243
tors. eta vs tors. theta energy: -42.192
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -453.150230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.150230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.074966 (E_RNA)
where:
Base-Base interactions energy: -307.532
where: short stacking energy: -138.981
Base-Backbone interact. energy: -0.023
local terms energy: -148.520224
where:
bonds (distance) C4'-P energy: -32.747
bonds (distance) P-C4' energy: -27.347
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -23.566
tors. eta vs tors. theta energy: -33.522
Dist. restrs. and SS energy: 2.925 (S_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: 21
Temperature: 1.100000
Total energy: -404.408735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.408735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.275740 (E_RNA)
where:
Base-Base interactions energy: -267.540
where: short stacking energy: -108.018
Base-Backbone interact. energy: -0.221
local terms energy: -138.514860
where:
bonds (distance) C4'-P energy: -29.735
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -32.203
Dist. restrs. and SS energy: 1.867 (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: 1
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -406.699099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.699099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.474402 (E_RNA)
where:
Base-Base interactions energy: -253.553
where: short stacking energy: -131.254
Base-Backbone interact. energy: -0.610
local terms energy: -154.669921
where:
bonds (distance) C4'-P energy: -34.045
bonds (distance) P-C4' energy: -23.391
flat angles C4'-P-C4' energy: -36.866
flat angles P-C4'-P energy: -19.612
tors. eta vs tors. theta energy: -40.756
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -309.229798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.229798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.897606 (E_RNA)
where:
Base-Base interactions energy: -191.269
where: short stacking energy: -93.623
Base-Backbone interact. energy: -0.362
local terms energy: -120.267007
where:
bonds (distance) C4'-P energy: -32.169
bonds (distance) P-C4' energy: -25.450
flat angles C4'-P-C4' energy: -29.535
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -13.631
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -279.645101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.645101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.763980 (E_RNA)
where:
Base-Base interactions energy: -161.359
where: short stacking energy: -89.571
Base-Backbone interact. energy: -0.827
local terms energy: -120.577826
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -34.138
flat angles C4'-P-C4' energy: -25.082
flat angles P-C4'-P energy: -21.120
tors. eta vs tors. theta energy: -20.438
Dist. restrs. and SS energy: 3.119 (S_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: 21
Temperature: 1.300000
Total energy: -310.194439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.194439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.303823 (E_RNA)
where:
Base-Base interactions energy: -193.157
where: short stacking energy: -94.998
Base-Backbone interact. energy: -0.126
local terms energy: -119.020898
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -21.316
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -19.481
tors. eta vs tors. theta energy: -17.805
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -256.385401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.385401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.846001 (E_RNA)
where:
Base-Base interactions energy: -153.071
where: short stacking energy: -72.893
Base-Backbone interact. energy: -1.413
local terms energy: -105.361954
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -28.697
flat angles C4'-P-C4' energy: -28.016
flat angles P-C4'-P energy: -14.789
tors. eta vs tors. theta energy: -5.269
Dist. restrs. and SS energy: 3.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -525.481139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.481139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.349948 (E_RNA)
where:
Base-Base interactions energy: -368.325
where: short stacking energy: -150.572
Base-Backbone interact. energy: -1.152
local terms energy: -157.873408
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -33.403
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -27.643
tors. eta vs tors. theta energy: -40.391
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -520.727081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.727081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.068310 (E_RNA)
where:
Base-Base interactions energy: -344.212
where: short stacking energy: -153.595
Base-Backbone interact. energy: -0.469
local terms energy: -177.387826
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -37.567
flat angles C4'-P-C4' energy: -35.010
flat angles P-C4'-P energy: -31.535
tors. eta vs tors. theta energy: -46.714
Dist. restrs. and SS energy: 1.341 (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: 6
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -503.813533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.813533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.888238 (E_RNA)
where:
Base-Base interactions energy: -337.379
where: short stacking energy: -150.058
Base-Backbone interact. energy: -1.535
local terms energy: -166.974473
where:
bonds (distance) C4'-P energy: -32.682
bonds (distance) P-C4' energy: -37.576
flat angles C4'-P-C4' energy: -28.583
flat angles P-C4'-P energy: -23.664
tors. eta vs tors. theta energy: -44.470
Dist. restrs. and SS energy: 2.075 (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: 22
Temperature: 1.050000
Total energy: -480.591987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.591987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.326182 (E_RNA)
where:
Base-Base interactions energy: -326.711
where: short stacking energy: -127.989
Base-Backbone interact. energy: -0.763
local terms energy: -154.852548
where:
bonds (distance) C4'-P energy: -30.935
bonds (distance) P-C4' energy: -28.961
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -43.578
Dist. restrs. and SS energy: 1.734 (S_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: -394.611272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.611272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.892328 (E_RNA)
where:
Base-Base interactions energy: -255.523
where: short stacking energy: -121.246
Base-Backbone interact. energy: -0.344
local terms energy: -141.025356
where:
bonds (distance) C4'-P energy: -30.984
bonds (distance) P-C4' energy: -35.768
flat angles C4'-P-C4' energy: -25.094
flat angles P-C4'-P energy: -17.490
tors. eta vs tors. theta energy: -31.689
Dist. restrs. and SS energy: 2.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -406.707282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.707282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.697441 (E_RNA)
where:
Base-Base interactions energy: -269.812
where: short stacking energy: -119.475
Base-Backbone interact. energy: 2.972
local terms energy: -142.857069
where:
bonds (distance) C4'-P energy: -31.270
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -36.442
Dist. restrs. and SS energy: 2.990 (S_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: -311.915918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.915918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.509411 (E_RNA)
where:
Base-Base interactions energy: -185.103
where: short stacking energy: -86.041
Base-Backbone interact. energy: 0.690
local terms energy: -130.096152
where:
bonds (distance) C4'-P energy: -32.269
bonds (distance) P-C4' energy: -34.081
flat angles C4'-P-C4' energy: -24.356
flat angles P-C4'-P energy: -13.684
tors. eta vs tors. theta energy: -25.706
Dist. restrs. and SS energy: 2.593 (S_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: -316.828274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.828274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.457227 (E_RNA)
where:
Base-Base interactions energy: -201.995
where: short stacking energy: -115.594
Base-Backbone interact. energy: 0.852
local terms energy: -119.792893
where:
bonds (distance) C4'-P energy: -22.253
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -15.134
tors. eta vs tors. theta energy: -22.707
Dist. restrs. and SS energy: 3.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -294.165224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.165224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.208404 (E_RNA)
where:
Base-Base interactions energy: -183.172
where: short stacking energy: -87.602
Base-Backbone interact. energy: 0.710
local terms energy: -114.747032
where:
bonds (distance) C4'-P energy: -27.975
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -14.545
tors. eta vs tors. theta energy: -19.143
Dist. restrs. and SS energy: 3.043 (S_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: -242.974710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.974710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.943537 (E_RNA)
where:
Base-Base interactions energy: -141.705
where: short stacking energy: -86.750
Base-Backbone interact. energy: -0.499
local terms energy: -103.739688
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -23.425
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -9.371
tors. eta vs tors. theta energy: -14.786
Dist. restrs. and SS energy: 2.969 (S_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: 23
Temperature: 0.900000
Total energy: -514.444880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.444880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.668579 (E_RNA)
where:
Base-Base interactions energy: -340.992
where: short stacking energy: -143.655
Base-Backbone interact. energy: -0.556
local terms energy: -176.120903
where:
bonds (distance) C4'-P energy: -32.014
bonds (distance) P-C4' energy: -39.542
flat angles C4'-P-C4' energy: -37.221
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -45.196
Dist. restrs. and SS energy: 3.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -517.859588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.859588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.899731 (E_RNA)
where:
Base-Base interactions energy: -345.558
where: short stacking energy: -152.512
Base-Backbone interact. energy: -1.943
local terms energy: -172.398622
where:
bonds (distance) C4'-P energy: -33.124
bonds (distance) P-C4' energy: -23.410
flat angles C4'-P-C4' energy: -40.714
flat angles P-C4'-P energy: -30.297
tors. eta vs tors. theta energy: -44.853
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -513.062546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.062546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.601168 (E_RNA)
where:
Base-Base interactions energy: -333.504
where: short stacking energy: -148.727
Base-Backbone interact. energy: -1.012
local terms energy: -180.084401
where:
bonds (distance) C4'-P energy: -32.443
bonds (distance) P-C4' energy: -36.341
flat angles C4'-P-C4' energy: -36.963
flat angles P-C4'-P energy: -26.357
tors. eta vs tors. theta energy: -47.980
Dist. restrs. and SS energy: 1.539 (S_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: 23
Temperature: 1.050000
Total energy: -488.337809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.337809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.717645 (E_RNA)
where:
Base-Base interactions energy: -333.137
where: short stacking energy: -138.596
Base-Backbone interact. energy: -0.720
local terms energy: -155.861323
where:
bonds (distance) C4'-P energy: -35.130
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -33.835
flat angles P-C4'-P energy: -16.256
tors. eta vs tors. theta energy: -41.099
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -378.694236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.694236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.004547 (E_RNA)
where:
Base-Base interactions energy: -230.166
where: short stacking energy: -112.855
Base-Backbone interact. energy: -0.136
local terms energy: -150.702219
where:
bonds (distance) C4'-P energy: -29.990
bonds (distance) P-C4' energy: -31.992
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -31.814
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -412.392495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.392495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.602914 (E_RNA)
where:
Base-Base interactions energy: -264.911
where: short stacking energy: -111.648
Base-Backbone interact. energy: -0.028
local terms energy: -148.663701
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -32.600
flat angles C4'-P-C4' energy: -30.496
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -36.170
Dist. restrs. and SS energy: 1.210 (S_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: -313.100948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.863053 (E_RNA)
where:
Base-Base interactions energy: -176.259
where: short stacking energy: -91.444
Base-Backbone interact. energy: -0.627
local terms energy: -137.977136
where:
bonds (distance) C4'-P energy: -31.660
bonds (distance) P-C4' energy: -35.639
flat angles C4'-P-C4' energy: -22.669
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -26.874
Dist. restrs. and SS energy: 1.762 (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: 9
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -307.577754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.577754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.527969 (E_RNA)
where:
Base-Base interactions energy: -181.969
where: short stacking energy: -94.763
Base-Backbone interact. energy: -0.828
local terms energy: -127.730897
where:
bonds (distance) C4'-P energy: -27.831
bonds (distance) P-C4' energy: -33.343
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -19.031
tors. eta vs tors. theta energy: -17.099
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: 8
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -299.368110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.368110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.507283 (E_RNA)
where:
Base-Base interactions energy: -185.608
where: short stacking energy: -99.069
Base-Backbone interact. energy: 1.450
local terms energy: -118.349259
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -31.959
flat angles C4'-P-C4' energy: -21.924
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -17.015
Dist. restrs. and SS energy: 3.139 (S_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: -216.706551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.706551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.018551 (E_RNA)
where:
Base-Base interactions energy: -126.023
where: short stacking energy: -62.896
Base-Backbone interact. energy: -1.132
local terms energy: -92.863685
where:
bonds (distance) C4'-P energy: -21.400
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -21.976
flat angles P-C4'-P energy: -13.460
tors. eta vs tors. theta energy: -7.337
Dist. restrs. and SS energy: 3.312 (S_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: 24
Temperature: 0.900000
Total energy: -542.741891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.741891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.748885 (E_RNA)
where:
Base-Base interactions energy: -359.451
where: short stacking energy: -164.777
Base-Backbone interact. energy: -1.457
local terms energy: -183.840821
where:
bonds (distance) C4'-P energy: -30.794
bonds (distance) P-C4' energy: -31.580
flat angles C4'-P-C4' energy: -39.912
flat angles P-C4'-P energy: -29.961
tors. eta vs tors. theta energy: -51.594
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -492.079179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.079179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.473507 (E_RNA)
where:
Base-Base interactions energy: -331.521
where: short stacking energy: -149.766
Base-Backbone interact. energy: 0.255
local terms energy: -163.207548
where:
bonds (distance) C4'-P energy: -26.095
bonds (distance) P-C4' energy: -37.313
flat angles C4'-P-C4' energy: -36.837
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -39.794
Dist. restrs. and SS energy: 2.394 (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: 3
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -545.713702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.713702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.132411 (E_RNA)
where:
Base-Base interactions energy: -374.933
where: short stacking energy: -143.296
Base-Backbone interact. energy: 0.059
local terms energy: -173.258180
where:
bonds (distance) C4'-P energy: -26.674
bonds (distance) P-C4' energy: -36.842
flat angles C4'-P-C4' energy: -40.554
flat angles P-C4'-P energy: -27.974
tors. eta vs tors. theta energy: -41.213
Dist. restrs. and SS energy: 2.419 (S_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: 24
Temperature: 1.050000
Total energy: -471.323264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.323264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.814388 (E_RNA)
where:
Base-Base interactions energy: -314.640
where: short stacking energy: -126.189
Base-Backbone interact. energy: -1.172
local terms energy: -158.003101
where:
bonds (distance) C4'-P energy: -33.261
bonds (distance) P-C4' energy: -31.989
flat angles C4'-P-C4' energy: -37.190
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -36.855
Dist. restrs. and SS energy: 2.491 (S_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: 24
Temperature: 1.100000
Total energy: -434.378231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.378231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.798046 (E_RNA)
where:
Base-Base interactions energy: -289.849
where: short stacking energy: -136.151
Base-Backbone interact. energy: -2.545
local terms energy: -145.140304
where:
bonds (distance) C4'-P energy: -27.492
bonds (distance) P-C4' energy: -36.017
flat angles C4'-P-C4' energy: -25.271
flat angles P-C4'-P energy: -22.557
tors. eta vs tors. theta energy: -33.804
Dist. restrs. and SS energy: 2.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -392.222873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.222873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.553544 (E_RNA)
where:
Base-Base interactions energy: -257.494
where: short stacking energy: -117.977
Base-Backbone interact. energy: -0.441
local terms energy: -136.618302
where:
bonds (distance) C4'-P energy: -19.727
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -27.405
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -34.704
Dist. restrs. and SS energy: 2.331 (S_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: -319.570061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.570061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.360719 (E_RNA)
where:
Base-Base interactions energy: -179.570
where: short stacking energy: -91.306
Base-Backbone interact. energy: -0.707
local terms energy: -141.083603
where:
bonds (distance) C4'-P energy: -30.281
bonds (distance) P-C4' energy: -37.189
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -15.989
tors. eta vs tors. theta energy: -24.124
Dist. restrs. and SS energy: 1.791 (S_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: 24
Temperature: 1.250000
Total energy: -278.776450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.776450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.588745 (E_RNA)
where:
Base-Base interactions energy: -159.640
where: short stacking energy: -82.617
Base-Backbone interact. energy: 1.639
local terms energy: -124.588248
where:
bonds (distance) C4'-P energy: -25.682
bonds (distance) P-C4' energy: -32.510
flat angles C4'-P-C4' energy: -27.719
flat angles P-C4'-P energy: -20.793
tors. eta vs tors. theta energy: -17.883
Dist. restrs. and SS energy: 3.812 (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: 24
Temperature: 1.300000
Total energy: -356.338163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.338163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.199881 (E_RNA)
where:
Base-Base interactions energy: -230.912
where: short stacking energy: -104.309
Base-Backbone interact. energy: 0.620
local terms energy: -128.203143
where:
bonds (distance) C4'-P energy: -35.609
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -21.541
flat angles P-C4'-P energy: -17.638
tors. eta vs tors. theta energy: -25.320
Dist. restrs. and SS energy: 1.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -234.641812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.641812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.757798 (E_RNA)
where:
Base-Base interactions energy: -129.984
where: short stacking energy: -57.617
Base-Backbone interact. energy: -0.855
local terms energy: -105.919124
where:
bonds (distance) C4'-P energy: -22.221
bonds (distance) P-C4' energy: -34.185
flat angles C4'-P-C4' energy: -25.353
flat angles P-C4'-P energy: -20.194
tors. eta vs tors. theta energy: -3.966
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -543.326463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.326463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.309134 (E_RNA)
where:
Base-Base interactions energy: -365.441
where: short stacking energy: -161.031
Base-Backbone interact. energy: -0.507
local terms energy: -179.361629
where:
bonds (distance) C4'-P energy: -36.234
bonds (distance) P-C4' energy: -34.845
flat angles C4'-P-C4' energy: -38.063
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -50.803
Dist. restrs. and SS energy: 1.983 (S_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: 25
Temperature: 0.950000
Total energy: -543.054701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.054701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.247035 (E_RNA)
where:
Base-Base interactions energy: -371.512
where: short stacking energy: -149.523
Base-Backbone interact. energy: -0.447
local terms energy: -172.287631
where:
bonds (distance) C4'-P energy: -31.778
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -36.566
flat angles P-C4'-P energy: -29.149
tors. eta vs tors. theta energy: -41.366
Dist. restrs. and SS energy: 1.192 (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: 2
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -472.012265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.012265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.010124 (E_RNA)
where:
Base-Base interactions energy: -309.589
where: short stacking energy: -150.647
Base-Backbone interact. energy: -0.633
local terms energy: -163.788157
where:
bonds (distance) C4'-P energy: -30.575
bonds (distance) P-C4' energy: -29.485
flat angles C4'-P-C4' energy: -35.654
flat angles P-C4'-P energy: -27.456
tors. eta vs tors. theta energy: -40.618
Dist. restrs. and SS energy: 1.998 (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: 25
Temperature: 1.050000
Total energy: -450.279729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.279729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.205574 (E_RNA)
where:
Base-Base interactions energy: -296.755
where: short stacking energy: -127.562
Base-Backbone interact. energy: -0.506
local terms energy: -155.944796
where:
bonds (distance) C4'-P energy: -33.068
bonds (distance) P-C4' energy: -35.786
flat angles C4'-P-C4' energy: -28.026
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -34.802
Dist. restrs. and SS energy: 2.926 (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: 1
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -429.448943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.448943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.077056 (E_RNA)
where:
Base-Base interactions energy: -274.323
where: short stacking energy: -123.567
Base-Backbone interact. energy: -0.712
local terms energy: -156.348894
where:
bonds (distance) C4'-P energy: -32.581
bonds (distance) P-C4' energy: -30.129
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -24.891
tors. eta vs tors. theta energy: -34.024
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -372.349047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.349047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.765309 (E_RNA)
where:
Base-Base interactions energy: -242.130
where: short stacking energy: -97.138
Base-Backbone interact. energy: 0.173
local terms energy: -132.808173
where:
bonds (distance) C4'-P energy: -30.727
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -21.911
Dist. restrs. and SS energy: 2.416 (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: 10
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -311.835222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.835222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.334171 (E_RNA)
where:
Base-Base interactions energy: -184.173
where: short stacking energy: -94.728
Base-Backbone interact. energy: -0.288
local terms energy: -130.873011
where:
bonds (distance) C4'-P energy: -30.997
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -28.467
flat angles P-C4'-P energy: -18.796
tors. eta vs tors. theta energy: -22.172
Dist. restrs. and SS energy: 3.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -359.636776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.636776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.737029 (E_RNA)
where:
Base-Base interactions energy: -226.193
where: short stacking energy: -111.207
Base-Backbone interact. energy: -0.805
local terms energy: -134.738426
where:
bonds (distance) C4'-P energy: -33.144
bonds (distance) P-C4' energy: -30.015
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -16.615
tors. eta vs tors. theta energy: -26.548
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -249.848123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.848123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.347697 (E_RNA)
where:
Base-Base interactions energy: -148.163
where: short stacking energy: -71.091
Base-Backbone interact. energy: 0.373
local terms energy: -105.557859
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -32.393
flat angles C4'-P-C4' energy: -17.494
flat angles P-C4'-P energy: -14.883
tors. eta vs tors. theta energy: -13.116
Dist. restrs. and SS energy: 3.500 (S_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: -219.657344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.657344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.020924 (E_RNA)
where:
Base-Base interactions energy: -127.019
where: short stacking energy: -54.916
Base-Backbone interact. energy: -0.560
local terms energy: -94.441981
where:
bonds (distance) C4'-P energy: -19.899
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -27.519
flat angles P-C4'-P energy: -15.574
tors. eta vs tors. theta energy: -1.064
Dist. restrs. and SS energy: 2.364 (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: 3
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -570.753649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.753649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.735183 (E_RNA)
where:
Base-Base interactions energy: -397.159
where: short stacking energy: -166.345
Base-Backbone interact. energy: -0.744
local terms energy: -174.832688
where:
bonds (distance) C4'-P energy: -32.288
bonds (distance) P-C4' energy: -34.184
flat angles C4'-P-C4' energy: -36.345
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -47.977
Dist. restrs. and SS energy: 1.982 (S_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: 26
Temperature: 0.950000
Total energy: -534.893381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.893381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.839233 (E_RNA)
where:
Base-Base interactions energy: -362.081
where: short stacking energy: -164.210
Base-Backbone interact. energy: -0.422
local terms energy: -174.336403
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -33.354
flat angles C4'-P-C4' energy: -39.372
flat angles P-C4'-P energy: -29.140
tors. eta vs tors. theta energy: -45.577
Dist. restrs. and SS energy: 1.946 (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: 26
Temperature: 1.000000
Total energy: -469.190478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.190478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.002215 (E_RNA)
where:
Base-Base interactions energy: -294.304
where: short stacking energy: -155.600
Base-Backbone interact. energy: -0.810
local terms energy: -175.888341
where:
bonds (distance) C4'-P energy: -32.152
bonds (distance) P-C4' energy: -34.392
flat angles C4'-P-C4' energy: -35.324
flat angles P-C4'-P energy: -27.291
tors. eta vs tors. theta energy: -46.730
Dist. restrs. and SS energy: 1.812 (S_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: 26
Temperature: 1.050000
Total energy: -476.929555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.929555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.295204 (E_RNA)
where:
Base-Base interactions energy: -312.492
where: short stacking energy: -138.595
Base-Backbone interact. energy: -0.294
local terms energy: -165.509365
where:
bonds (distance) C4'-P energy: -33.822
bonds (distance) P-C4' energy: -33.258
flat angles C4'-P-C4' energy: -32.986
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -44.978
Dist. restrs. and SS energy: 1.366 (S_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: 26
Temperature: 1.100000
Total energy: -403.036454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.036454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.119524 (E_RNA)
where:
Base-Base interactions energy: -267.443
where: short stacking energy: -121.318
Base-Backbone interact. energy: -1.086
local terms energy: -135.590564
where:
bonds (distance) C4'-P energy: -22.178
bonds (distance) P-C4' energy: -32.838
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -27.752
Dist. restrs. and SS energy: 1.083 (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: 4
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -372.297840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.297840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.896271 (E_RNA)
where:
Base-Base interactions energy: -234.594
where: short stacking energy: -112.004
Base-Backbone interact. energy: -0.382
local terms energy: -140.920091
where:
bonds (distance) C4'-P energy: -24.378
bonds (distance) P-C4' energy: -36.289
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -18.655
tors. eta vs tors. theta energy: -33.329
Dist. restrs. and SS energy: 3.598 (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: 26
Temperature: 1.200000
Total energy: -363.102968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.102968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.329859 (E_RNA)
where:
Base-Base interactions energy: -224.205
where: short stacking energy: -114.869
Base-Backbone interact. energy: -0.322
local terms energy: -141.802778
where:
bonds (distance) C4'-P energy: -30.850
bonds (distance) P-C4' energy: -34.250
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -18.384
tors. eta vs tors. theta energy: -30.270
Dist. restrs. and SS energy: 3.227 (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: 10
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -333.432607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.432607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.315244 (E_RNA)
where:
Base-Base interactions energy: -194.017
where: short stacking energy: -101.165
Base-Backbone interact. energy: 2.702
local terms energy: -145.261567
where:
bonds (distance) C4'-P energy: -31.377
bonds (distance) P-C4' energy: -34.353
flat angles C4'-P-C4' energy: -29.308
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -28.292
Dist. restrs. and SS energy: 2.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -228.493428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.493428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.207203 (E_RNA)
where:
Base-Base interactions energy: -136.051
where: short stacking energy: -67.729
Base-Backbone interact. energy: 1.423
local terms energy: -97.578896
where:
bonds (distance) C4'-P energy: -29.763
bonds (distance) P-C4' energy: -23.466
flat angles C4'-P-C4' energy: -23.019
flat angles P-C4'-P energy: -18.604
tors. eta vs tors. theta energy: -2.726
Dist. restrs. and SS energy: 3.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -246.757754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.757754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.037576 (E_RNA)
where:
Base-Base interactions energy: -144.078
where: short stacking energy: -64.279
Base-Backbone interact. energy: -2.189
local terms energy: -101.770865
where:
bonds (distance) C4'-P energy: -31.103
bonds (distance) P-C4' energy: -21.047
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -9.924
tors. eta vs tors. theta energy: -16.203
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -568.991652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.991652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.407227 (E_RNA)
where:
Base-Base interactions energy: -409.882
where: short stacking energy: -164.776
Base-Backbone interact. energy: -1.485
local terms energy: -159.040447
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -29.994
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -21.466
tors. eta vs tors. theta energy: -46.321
Dist. restrs. and SS energy: 1.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -537.376801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.376801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.486513 (E_RNA)
where:
Base-Base interactions energy: -359.361
where: short stacking energy: -159.929
Base-Backbone interact. energy: -1.178
local terms energy: -178.947032
where:
bonds (distance) C4'-P energy: -32.456
bonds (distance) P-C4' energy: -35.550
flat angles C4'-P-C4' energy: -34.209
flat angles P-C4'-P energy: -25.656
tors. eta vs tors. theta energy: -51.077
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -448.391258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.391258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.352424 (E_RNA)
where:
Base-Base interactions energy: -276.437
where: short stacking energy: -143.603
Base-Backbone interact. energy: -0.249
local terms energy: -173.665634
where:
bonds (distance) C4'-P energy: -32.305
bonds (distance) P-C4' energy: -36.617
flat angles C4'-P-C4' energy: -36.388
flat angles P-C4'-P energy: -25.424
tors. eta vs tors. theta energy: -42.932
Dist. restrs. and SS energy: 1.961 (S_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: 27
Temperature: 1.050000
Total energy: -461.369451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.369451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.295516 (E_RNA)
where:
Base-Base interactions energy: -300.350
where: short stacking energy: -133.484
Base-Backbone interact. energy: -0.153
local terms energy: -162.792275
where:
bonds (distance) C4'-P energy: -28.978
bonds (distance) P-C4' energy: -34.033
flat angles C4'-P-C4' energy: -34.737
flat angles P-C4'-P energy: -26.054
tors. eta vs tors. theta energy: -38.991
Dist. restrs. and SS energy: 1.926 (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: 1
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -418.649555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.649555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.096808 (E_RNA)
where:
Base-Base interactions energy: -278.687
where: short stacking energy: -123.817
Base-Backbone interact. energy: -0.494
local terms energy: -141.915967
where:
bonds (distance) C4'-P energy: -28.218
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -35.001
flat angles P-C4'-P energy: -22.269
tors. eta vs tors. theta energy: -29.804
Dist. restrs. and SS energy: 2.447 (S_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: 27
Temperature: 1.150000
Total energy: -389.621131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.621131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.636748 (E_RNA)
where:
Base-Base interactions energy: -243.488
where: short stacking energy: -114.134
Base-Backbone interact. energy: -0.776
local terms energy: -147.372836
where:
bonds (distance) C4'-P energy: -35.583
bonds (distance) P-C4' energy: -32.047
flat angles C4'-P-C4' energy: -27.477
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -30.429
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -323.941260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.941260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.201089 (E_RNA)
where:
Base-Base interactions energy: -188.010
where: short stacking energy: -99.349
Base-Backbone interact. energy: -2.155
local terms energy: -137.036748
where:
bonds (distance) C4'-P energy: -33.597
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -26.521
flat angles P-C4'-P energy: -25.240
tors. eta vs tors. theta energy: -23.839
Dist. restrs. and SS energy: 3.260 (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: 10
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -325.839576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.839576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.412573 (E_RNA)
where:
Base-Base interactions energy: -204.204
where: short stacking energy: -87.730
Base-Backbone interact. energy: -0.378
local terms energy: -122.830540
where:
bonds (distance) C4'-P energy: -30.884
bonds (distance) P-C4' energy: -36.647
flat angles C4'-P-C4' energy: -19.667
flat angles P-C4'-P energy: -15.435
tors. eta vs tors. theta energy: -20.198
Dist. restrs. and SS energy: 1.573 (S_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: -255.261071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.261071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.391184 (E_RNA)
where:
Base-Base interactions energy: -142.683
where: short stacking energy: -63.753
Base-Backbone interact. energy: 1.935
local terms energy: -118.643896
where:
bonds (distance) C4'-P energy: -22.916
bonds (distance) P-C4' energy: -31.905
flat angles C4'-P-C4' energy: -25.673
flat angles P-C4'-P energy: -19.972
tors. eta vs tors. theta energy: -18.178
Dist. restrs. and SS energy: 4.130 (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: 9
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -266.532201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.532201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.793041 (E_RNA)
where:
Base-Base interactions energy: -162.649
where: short stacking energy: -68.438
Base-Backbone interact. energy: -0.390
local terms energy: -106.753935
where:
bonds (distance) C4'-P energy: -34.686
bonds (distance) P-C4' energy: -30.098
flat angles C4'-P-C4' energy: -19.862
flat angles P-C4'-P energy: -18.505
tors. eta vs tors. theta energy: -3.604
Dist. restrs. and SS energy: 3.261 (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: 3
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -557.739219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.739219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.858332 (E_RNA)
where:
Base-Base interactions energy: -385.784
where: short stacking energy: -163.404
Base-Backbone interact. energy: -0.742
local terms energy: -173.331795
where:
bonds (distance) C4'-P energy: -29.449
bonds (distance) P-C4' energy: -36.537
flat angles C4'-P-C4' energy: -36.679
flat angles P-C4'-P energy: -24.207
tors. eta vs tors. theta energy: -46.460
Dist. restrs. and SS energy: 2.119 (S_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: 28
Temperature: 0.950000
Total energy: -528.989515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.989515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.414033 (E_RNA)
where:
Base-Base interactions energy: -367.726
where: short stacking energy: -161.956
Base-Backbone interact. energy: -0.982
local terms energy: -162.706140
where:
bonds (distance) C4'-P energy: -30.178
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -28.349
tors. eta vs tors. theta energy: -42.171
Dist. restrs. and SS energy: 2.425 (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: 28
Temperature: 1.000000
Total energy: -486.403473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.403473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.198774 (E_RNA)
where:
Base-Base interactions energy: -317.806
where: short stacking energy: -141.069
Base-Backbone interact. energy: -0.936
local terms energy: -169.455941
where:
bonds (distance) C4'-P energy: -37.646
bonds (distance) P-C4' energy: -28.654
flat angles C4'-P-C4' energy: -37.275
flat angles P-C4'-P energy: -27.302
tors. eta vs tors. theta energy: -38.579
Dist. restrs. and SS energy: 1.795 (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: 6
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -468.658190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.658190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.700034 (E_RNA)
where:
Base-Base interactions energy: -296.658
where: short stacking energy: -142.535
Base-Backbone interact. energy: -1.109
local terms energy: -172.933040
where:
bonds (distance) C4'-P energy: -32.432
bonds (distance) P-C4' energy: -37.228
flat angles C4'-P-C4' energy: -32.904
flat angles P-C4'-P energy: -27.398
tors. eta vs tors. theta energy: -42.972
Dist. restrs. and SS energy: 2.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -405.338825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.338825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.091764 (E_RNA)
where:
Base-Base interactions energy: -257.394
where: short stacking energy: -109.423
Base-Backbone interact. energy: 0.359
local terms energy: -150.057293
where:
bonds (distance) C4'-P energy: -33.700
bonds (distance) P-C4' energy: -32.566
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -18.550
tors. eta vs tors. theta energy: -34.300
Dist. restrs. and SS energy: 1.753 (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: 4
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -397.881766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.881766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.310790 (E_RNA)
where:
Base-Base interactions energy: -263.364
where: short stacking energy: -109.755
Base-Backbone interact. energy: 0.569
local terms energy: -137.516131
where:
bonds (distance) C4'-P energy: -31.418
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -29.904
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -27.109
Dist. restrs. and SS energy: 2.429 (S_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: 28
Temperature: 1.200000
Total energy: -298.028953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.028953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.522102 (E_RNA)
where:
Base-Base interactions energy: -170.106
where: short stacking energy: -84.915
Base-Backbone interact. energy: -1.119
local terms energy: -129.297202
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -32.575
flat angles C4'-P-C4' energy: -35.246
flat angles P-C4'-P energy: -16.734
tors. eta vs tors. theta energy: -17.207
Dist. restrs. and SS energy: 2.493 (S_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: 28
Temperature: 1.250000
Total energy: -299.110708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.110708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.056443 (E_RNA)
where:
Base-Base interactions energy: -176.136
where: short stacking energy: -84.277
Base-Backbone interact. energy: -0.364
local terms energy: -125.555611
where:
bonds (distance) C4'-P energy: -26.825
bonds (distance) P-C4' energy: -34.164
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -16.960
tors. eta vs tors. theta energy: -18.062
Dist. restrs. and SS energy: 2.946 (S_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: 28
Temperature: 1.300000
Total energy: -260.029681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.029681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.573117 (E_RNA)
where:
Base-Base interactions energy: -152.003
where: short stacking energy: -64.839
Base-Backbone interact. energy: 1.438
local terms energy: -111.008883
where:
bonds (distance) C4'-P energy: -16.518
bonds (distance) P-C4' energy: -30.204
flat angles C4'-P-C4' energy: -33.584
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -8.328
Dist. restrs. and SS energy: 1.543 (S_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: -231.752849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.752849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.275800 (E_RNA)
where:
Base-Base interactions energy: -122.841
where: short stacking energy: -64.659
Base-Backbone interact. energy: 0.404
local terms energy: -111.838241
where:
bonds (distance) C4'-P energy: -31.597
bonds (distance) P-C4' energy: -28.671
flat angles C4'-P-C4' energy: -26.844
flat angles P-C4'-P energy: -18.734
tors. eta vs tors. theta energy: -5.992
Dist. restrs. and SS energy: 2.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -578.526045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.526045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.409397 (E_RNA)
where:
Base-Base interactions energy: -410.416
where: short stacking energy: -169.696
Base-Backbone interact. energy: -0.371
local terms energy: -169.943986
where:
bonds (distance) C4'-P energy: -29.442
bonds (distance) P-C4' energy: -37.486
flat angles C4'-P-C4' energy: -35.919
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -45.142
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -523.826807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.826807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.044358 (E_RNA)
where:
Base-Base interactions energy: -341.512
where: short stacking energy: -160.830
Base-Backbone interact. energy: -0.520
local terms energy: -184.012933
where:
bonds (distance) C4'-P energy: -31.940
bonds (distance) P-C4' energy: -32.538
flat angles C4'-P-C4' energy: -36.636
flat angles P-C4'-P energy: -32.847
tors. eta vs tors. theta energy: -50.052
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -471.348888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.348888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.305189 (E_RNA)
where:
Base-Base interactions energy: -308.249
where: short stacking energy: -140.943
Base-Backbone interact. energy: -0.321
local terms energy: -164.735215
where:
bonds (distance) C4'-P energy: -32.823
bonds (distance) P-C4' energy: -25.054
flat angles C4'-P-C4' energy: -33.853
flat angles P-C4'-P energy: -31.380
tors. eta vs tors. theta energy: -41.625
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -453.499781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.499781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.981490 (E_RNA)
where:
Base-Base interactions energy: -302.671
where: short stacking energy: -143.247
Base-Backbone interact. energy: -1.012
local terms energy: -152.298529
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -33.192
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -42.679
Dist. restrs. and SS energy: 2.482 (S_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: 29
Temperature: 1.100000
Total energy: -428.219703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.219703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.519737 (E_RNA)
where:
Base-Base interactions energy: -290.473
where: short stacking energy: -139.094
Base-Backbone interact. energy: -0.615
local terms energy: -140.432411
where:
bonds (distance) C4'-P energy: -19.929
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -33.934
flat angles P-C4'-P energy: -19.470
tors. eta vs tors. theta energy: -39.452
Dist. restrs. and SS energy: 3.300 (S_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: 29
Temperature: 1.150000
Total energy: -388.384109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.384109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.982320 (E_RNA)
where:
Base-Base interactions energy: -260.791
where: short stacking energy: -99.581
Base-Backbone interact. energy: -1.057
local terms energy: -129.134777
where:
bonds (distance) C4'-P energy: -36.995
bonds (distance) P-C4' energy: -21.092
flat angles C4'-P-C4' energy: -23.815
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -22.854
Dist. restrs. and SS energy: 2.598 (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: 10
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -295.893668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.893668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.804942 (E_RNA)
where:
Base-Base interactions energy: -170.147
where: short stacking energy: -79.720
Base-Backbone interact. energy: -0.163
local terms energy: -129.495072
where:
bonds (distance) C4'-P energy: -30.686
bonds (distance) P-C4' energy: -33.445
flat angles C4'-P-C4' energy: -34.859
flat angles P-C4'-P energy: -10.442
tors. eta vs tors. theta energy: -20.063
Dist. restrs. and SS energy: 3.911 (S_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: -288.659149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.659149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.237645 (E_RNA)
where:
Base-Base interactions energy: -165.410
where: short stacking energy: -78.298
Base-Backbone interact. energy: 2.594
local terms energy: -128.960712
where:
bonds (distance) C4'-P energy: -33.580
bonds (distance) P-C4' energy: -33.502
flat angles C4'-P-C4' energy: -30.807
flat angles P-C4'-P energy: -20.307
tors. eta vs tors. theta energy: -10.764
Dist. restrs. and SS energy: 2.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -288.332017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.332017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.212663 (E_RNA)
where:
Base-Base interactions energy: -168.034
where: short stacking energy: -75.515
Base-Backbone interact. energy: -0.476
local terms energy: -121.702828
where:
bonds (distance) C4'-P energy: -21.114
bonds (distance) P-C4' energy: -32.608
flat angles C4'-P-C4' energy: -28.991
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -17.733
Dist. restrs. and SS energy: 1.881 (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: 29
Temperature: 1.350000
Total energy: -231.759249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.759249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.803699 (E_RNA)
where:
Base-Base interactions energy: -122.517
where: short stacking energy: -76.327
Base-Backbone interact. energy: 1.071
local terms energy: -116.357829
where:
bonds (distance) C4'-P energy: -29.043
bonds (distance) P-C4' energy: -32.160
flat angles C4'-P-C4' energy: -22.323
flat angles P-C4'-P energy: -12.411
tors. eta vs tors. theta energy: -20.422
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: 1, replica: 3
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -574.242213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.242213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.165035 (E_RNA)
where:
Base-Base interactions energy: -402.933
where: short stacking energy: -166.669
Base-Backbone interact. energy: -0.448
local terms energy: -171.785003
where:
bonds (distance) C4'-P energy: -30.637
bonds (distance) P-C4' energy: -36.698
flat angles C4'-P-C4' energy: -39.807
flat angles P-C4'-P energy: -17.446
tors. eta vs tors. theta energy: -47.198
Dist. restrs. and SS energy: 0.923 (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: 7
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -526.498582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.498582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.675205 (E_RNA)
where:
Base-Base interactions energy: -344.552
where: short stacking energy: -162.790
Base-Backbone interact. energy: -1.350
local terms energy: -182.773351
where:
bonds (distance) C4'-P energy: -36.023
bonds (distance) P-C4' energy: -32.304
flat angles C4'-P-C4' energy: -35.675
flat angles P-C4'-P energy: -26.534
tors. eta vs tors. theta energy: -52.237
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -491.386735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.386735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.087745 (E_RNA)
where:
Base-Base interactions energy: -327.555
where: short stacking energy: -154.180
Base-Backbone interact. energy: -1.756
local terms energy: -163.776143
where:
bonds (distance) C4'-P energy: -35.021
bonds (distance) P-C4' energy: -31.091
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -24.027
tors. eta vs tors. theta energy: -40.943
Dist. restrs. and SS energy: 1.701 (S_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: 30
Temperature: 1.050000
Total energy: -454.054129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.054129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.277334 (E_RNA)
where:
Base-Base interactions energy: -304.010
where: short stacking energy: -129.448
Base-Backbone interact. energy: -0.365
local terms energy: -151.903111
where:
bonds (distance) C4'-P energy: -34.260
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -34.336
Dist. restrs. and SS energy: 2.223 (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: 6
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -432.917197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.917197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.375084 (E_RNA)
where:
Base-Base interactions energy: -271.620
where: short stacking energy: -130.791
Base-Backbone interact. energy: -0.414
local terms energy: -162.340681
where:
bonds (distance) C4'-P energy: -34.929
bonds (distance) P-C4' energy: -28.598
flat angles C4'-P-C4' energy: -33.756
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -41.252
Dist. restrs. and SS energy: 1.458 (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: 4
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -396.101572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.101572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.938888 (E_RNA)
where:
Base-Base interactions energy: -264.098
where: short stacking energy: -122.659
Base-Backbone interact. energy: -0.044
local terms energy: -134.796943
where:
bonds (distance) C4'-P energy: -16.744
bonds (distance) P-C4' energy: -31.674
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -35.649
Dist. restrs. and SS energy: 2.837 (S_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: 30
Temperature: 1.200000
Total energy: -312.077877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.077877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.954031 (E_RNA)
where:
Base-Base interactions energy: -185.310
where: short stacking energy: -91.837
Base-Backbone interact. energy: -0.945
local terms energy: -127.699164
where:
bonds (distance) C4'-P energy: -32.192
bonds (distance) P-C4' energy: -36.358
flat angles C4'-P-C4' energy: -23.987
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -14.513
Dist. restrs. and SS energy: 1.876 (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: 8
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -282.505914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.505914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.595398 (E_RNA)
where:
Base-Base interactions energy: -167.746
where: short stacking energy: -93.872
Base-Backbone interact. energy: -0.579
local terms energy: -116.270027
where:
bonds (distance) C4'-P energy: -25.880
bonds (distance) P-C4' energy: -35.498
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -11.750
tors. eta vs tors. theta energy: -14.483
Dist. restrs. and SS energy: 2.089 (S_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: 30
Temperature: 1.300000
Total energy: -298.355630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.355630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.358865 (E_RNA)
where:
Base-Base interactions energy: -201.238
where: short stacking energy: -86.285
Base-Backbone interact. energy: 0.047
local terms energy: -100.167015
where:
bonds (distance) C4'-P energy: -21.889
bonds (distance) P-C4' energy: -23.554
flat angles C4'-P-C4' energy: -24.105
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -15.050
Dist. restrs. and SS energy: 3.003 (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: 30
Temperature: 1.350000
Total energy: -218.668633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.668633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.359897 (E_RNA)
where:
Base-Base interactions energy: -115.105
where: short stacking energy: -70.650
Base-Backbone interact. energy: -0.343
local terms energy: -110.911901
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -22.628
flat angles P-C4'-P energy: -12.651
tors. eta vs tors. theta energy: -19.259
Dist. restrs. and SS energy: 7.691 (S_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: 31
Temperature: 0.900000
Total energy: -573.592516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.592516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.853937 (E_RNA)
where:
Base-Base interactions energy: -402.219
where: short stacking energy: -165.601
Base-Backbone interact. energy: -0.536
local terms energy: -173.696387
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -39.348
flat angles C4'-P-C4' energy: -37.127
flat angles P-C4'-P energy: -24.581
tors. eta vs tors. theta energy: -46.329
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -517.318857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.318857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.911258 (E_RNA)
where:
Base-Base interactions energy: -341.653
where: short stacking energy: -151.297
Base-Backbone interact. energy: -1.215
local terms energy: -176.044143
where:
bonds (distance) C4'-P energy: -34.015
bonds (distance) P-C4' energy: -34.089
flat angles C4'-P-C4' energy: -33.310
flat angles P-C4'-P energy: -28.817
tors. eta vs tors. theta energy: -45.813
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -492.230381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.230381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.908999 (E_RNA)
where:
Base-Base interactions energy: -329.035
where: short stacking energy: -146.361
Base-Backbone interact. energy: -0.017
local terms energy: -164.857888
where:
bonds (distance) C4'-P energy: -32.840
bonds (distance) P-C4' energy: -33.776
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -19.702
tors. eta vs tors. theta energy: -45.479
Dist. restrs. and SS energy: 1.679 (S_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: 31
Temperature: 1.050000
Total energy: -466.046546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.046546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.504427 (E_RNA)
where:
Base-Base interactions energy: -308.184
where: short stacking energy: -135.604
Base-Backbone interact. energy: -0.283
local terms energy: -160.037619
where:
bonds (distance) C4'-P energy: -24.819
bonds (distance) P-C4' energy: -30.891
flat angles C4'-P-C4' energy: -40.673
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -41.081
Dist. restrs. and SS energy: 2.458 (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: 2
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -443.249034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.249034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.393028 (E_RNA)
where:
Base-Base interactions energy: -295.724
where: short stacking energy: -135.302
Base-Backbone interact. energy: -0.393
local terms energy: -148.445160
where:
bonds (distance) C4'-P energy: -31.903
bonds (distance) P-C4' energy: -31.885
flat angles C4'-P-C4' energy: -24.933
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -37.676
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -383.032589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.032589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.401037 (E_RNA)
where:
Base-Base interactions energy: -241.218
where: short stacking energy: -112.681
Base-Backbone interact. energy: -0.266
local terms energy: -144.048526
where:
bonds (distance) C4'-P energy: -26.401
bonds (distance) P-C4' energy: -33.197
flat angles C4'-P-C4' energy: -27.083
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -36.246
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -302.214571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.214571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.400731 (E_RNA)
where:
Base-Base interactions energy: -179.158
where: short stacking energy: -100.314
Base-Backbone interact. energy: -0.442
local terms energy: -124.800384
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -31.036
flat angles C4'-P-C4' energy: -35.253
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -20.204
Dist. restrs. and SS energy: 2.186 (S_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: 31
Temperature: 1.250000
Total energy: -304.908061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.908061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.633687 (E_RNA)
where:
Base-Base interactions energy: -202.289
where: short stacking energy: -88.091
Base-Backbone interact. energy: -0.782
local terms energy: -105.525392
where:
bonds (distance) C4'-P energy: -22.055
bonds (distance) P-C4' energy: -34.334
flat angles C4'-P-C4' energy: -27.895
flat angles P-C4'-P energy: -6.105
tors. eta vs tors. theta energy: -15.137
Dist. restrs. and SS energy: 2.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -270.387928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.387928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.998832 (E_RNA)
where:
Base-Base interactions energy: -160.000
where: short stacking energy: -66.649
Base-Backbone interact. energy: 0.545
local terms energy: -114.543872
where:
bonds (distance) C4'-P energy: -31.681
bonds (distance) P-C4' energy: -24.418
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -12.104
tors. eta vs tors. theta energy: -16.406
Dist. restrs. and SS energy: 3.611 (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: 31
Temperature: 1.350000
Total energy: -224.721186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.721186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.830715 (E_RNA)
where:
Base-Base interactions energy: -114.424
where: short stacking energy: -57.825
Base-Backbone interact. energy: -0.515
local terms energy: -115.890881
where:
bonds (distance) C4'-P energy: -28.039
bonds (distance) P-C4' energy: -30.799
flat angles C4'-P-C4' energy: -24.754
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -10.514
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: 1, replica: 3
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -568.497611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.497611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.151068 (E_RNA)
where:
Base-Base interactions energy: -400.361
where: short stacking energy: -167.945
Base-Backbone interact. energy: -1.324
local terms energy: -168.466887
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -35.234
flat angles C4'-P-C4' energy: -37.513
flat angles P-C4'-P energy: -23.727
tors. eta vs tors. theta energy: -42.977
Dist. restrs. and SS energy: 1.653 (S_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: 32
Temperature: 0.950000
Total energy: -503.802884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.802884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.971175 (E_RNA)
where:
Base-Base interactions energy: -345.978
where: short stacking energy: -154.855
Base-Backbone interact. energy: -0.555
local terms energy: -159.438182
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -25.825
flat angles C4'-P-C4' energy: -33.623
flat angles P-C4'-P energy: -28.988
tors. eta vs tors. theta energy: -45.069
Dist. restrs. and SS energy: 2.168 (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: 6
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -499.264161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.264161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.394632 (E_RNA)
where:
Base-Base interactions energy: -338.060
where: short stacking energy: -147.777
Base-Backbone interact. energy: -1.124
local terms energy: -162.210776
where:
bonds (distance) C4'-P energy: -33.896
bonds (distance) P-C4' energy: -34.909
flat angles C4'-P-C4' energy: -29.380
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -42.117
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -527.563499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.563499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.281351 (E_RNA)
where:
Base-Base interactions energy: -358.778
where: short stacking energy: -168.577
Base-Backbone interact. energy: -0.117
local terms energy: -170.527450
where:
bonds (distance) C4'-P energy: -34.128
bonds (distance) P-C4' energy: -33.149
flat angles C4'-P-C4' energy: -37.334
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -47.497
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -441.724053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.724053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.582223 (E_RNA)
where:
Base-Base interactions energy: -297.498
where: short stacking energy: -119.606
Base-Backbone interact. energy: -0.362
local terms energy: -145.721981
where:
bonds (distance) C4'-P energy: -25.334
bonds (distance) P-C4' energy: -35.718
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -17.651
tors. eta vs tors. theta energy: -36.588
Dist. restrs. and SS energy: 1.858 (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: 4
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -413.628380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.628380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.608026 (E_RNA)
where:
Base-Base interactions energy: -263.247
where: short stacking energy: -122.627
Base-Backbone interact. energy: -0.539
local terms energy: -151.821205
where:
bonds (distance) C4'-P energy: -19.066
bonds (distance) P-C4' energy: -33.319
flat angles C4'-P-C4' energy: -37.615
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -37.852
Dist. restrs. and SS energy: 1.980 (S_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: -327.818844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.818844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.730318 (E_RNA)
where:
Base-Base interactions energy: -192.452
where: short stacking energy: -105.367
Base-Backbone interact. energy: -0.052
local terms energy: -137.226749
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -35.635
flat angles C4'-P-C4' energy: -30.046
flat angles P-C4'-P energy: -15.215
tors. eta vs tors. theta energy: -28.155
Dist. restrs. and SS energy: 1.911 (S_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: 32
Temperature: 1.250000
Total energy: -338.620336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.620336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.287986 (E_RNA)
where:
Base-Base interactions energy: -216.275
where: short stacking energy: -108.151
Base-Backbone interact. energy: -0.853
local terms energy: -123.159664
where:
bonds (distance) C4'-P energy: -32.293
bonds (distance) P-C4' energy: -34.242
flat angles C4'-P-C4' energy: -19.917
flat angles P-C4'-P energy: -9.498
tors. eta vs tors. theta energy: -27.210
Dist. restrs. and SS energy: 1.668 (S_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: 32
Temperature: 1.300000
Total energy: -289.658415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.658415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.435454 (E_RNA)
where:
Base-Base interactions energy: -152.812
where: short stacking energy: -74.366
Base-Backbone interact. energy: -0.478
local terms energy: -137.145292
where:
bonds (distance) C4'-P energy: -27.910
bonds (distance) P-C4' energy: -31.449
flat angles C4'-P-C4' energy: -34.998
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -19.516
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -206.349058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.349058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.392241 (E_RNA)
where:
Base-Base interactions energy: -98.964
where: short stacking energy: -58.461
Base-Backbone interact. energy: -0.276
local terms energy: -119.319057
where:
bonds (distance) C4'-P energy: -36.237
bonds (distance) P-C4' energy: -25.976
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -26.463
tors. eta vs tors. theta energy: 1.961
Dist. restrs. and SS energy: 10.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -566.294597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.294597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.949519 (E_RNA)
where:
Base-Base interactions energy: -382.864
where: short stacking energy: -156.792
Base-Backbone interact. energy: 0.767
local terms energy: -185.896377
where:
bonds (distance) C4'-P energy: -38.113
bonds (distance) P-C4' energy: -35.415
flat angles C4'-P-C4' energy: -38.094
flat angles P-C4'-P energy: -25.538
tors. eta vs tors. theta energy: -48.737
Dist. restrs. and SS energy: 1.655 (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: 6
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -500.130153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.130153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.606168 (E_RNA)
where:
Base-Base interactions energy: -324.452
where: short stacking energy: -150.882
Base-Backbone interact. energy: -0.503
local terms energy: -177.651593
where:
bonds (distance) C4'-P energy: -35.493
bonds (distance) P-C4' energy: -32.586
flat angles C4'-P-C4' energy: -37.425
flat angles P-C4'-P energy: -25.426
tors. eta vs tors. theta energy: -46.721
Dist. restrs. and SS energy: 2.476 (S_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: 33
Temperature: 1.000000
Total energy: -493.119688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.119688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.622525 (E_RNA)
where:
Base-Base interactions energy: -330.490
where: short stacking energy: -158.799
Base-Backbone interact. energy: 0.311
local terms energy: -165.235202
where:
bonds (distance) C4'-P energy: -30.384
bonds (distance) P-C4' energy: -31.984
flat angles C4'-P-C4' energy: -28.310
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -49.715
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -522.935646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.935646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.508296 (E_RNA)
where:
Base-Base interactions energy: -355.627
where: short stacking energy: -152.628
Base-Backbone interact. energy: -0.355
local terms energy: -169.526675
where:
bonds (distance) C4'-P energy: -27.037
bonds (distance) P-C4' energy: -28.815
flat angles C4'-P-C4' energy: -30.694
flat angles P-C4'-P energy: -30.008
tors. eta vs tors. theta energy: -52.972
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -417.386818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.386818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.968423 (E_RNA)
where:
Base-Base interactions energy: -268.096
where: short stacking energy: -139.468
Base-Backbone interact. energy: -0.143
local terms energy: -151.729628
where:
bonds (distance) C4'-P energy: -22.525
bonds (distance) P-C4' energy: -36.059
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -35.970
Dist. restrs. and SS energy: 2.582 (S_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: 33
Temperature: 1.150000
Total energy: -412.515452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.515452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.539585 (E_RNA)
where:
Base-Base interactions energy: -264.979
where: short stacking energy: -117.033
Base-Backbone interact. energy: -0.475
local terms energy: -149.085576
where:
bonds (distance) C4'-P energy: -32.003
bonds (distance) P-C4' energy: -36.240
flat angles C4'-P-C4' energy: -37.129
flat angles P-C4'-P energy: -11.554
tors. eta vs tors. theta energy: -32.160
Dist. restrs. and SS energy: 2.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -318.908820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.908820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.344599 (E_RNA)
where:
Base-Base interactions energy: -178.750
where: short stacking energy: -86.112
Base-Backbone interact. energy: -0.848
local terms energy: -140.747162
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -32.464
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -25.416
tors. eta vs tors. theta energy: -20.271
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -363.211655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.211655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.391443 (E_RNA)
where:
Base-Base interactions energy: -223.255
where: short stacking energy: -99.817
Base-Backbone interact. energy: -0.063
local terms energy: -142.073411
where:
bonds (distance) C4'-P energy: -31.041
bonds (distance) P-C4' energy: -26.214
flat angles C4'-P-C4' energy: -27.889
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -32.283
Dist. restrs. and SS energy: 2.180 (S_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: 33
Temperature: 1.300000
Total energy: -284.209422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.209422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.958018 (E_RNA)
where:
Base-Base interactions energy: -172.028
where: short stacking energy: -90.033
Base-Backbone interact. energy: -0.234
local terms energy: -114.696196
where:
bonds (distance) C4'-P energy: -19.515
bonds (distance) P-C4' energy: -32.247
flat angles C4'-P-C4' energy: -23.358
flat angles P-C4'-P energy: -19.648
tors. eta vs tors. theta energy: -19.930
Dist. restrs. and SS energy: 2.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -231.972429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.972429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.291214 (E_RNA)
where:
Base-Base interactions energy: -130.850
where: short stacking energy: -61.737
Base-Backbone interact. energy: -0.500
local terms energy: -102.940545
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -27.893
flat angles P-C4'-P energy: -11.138
tors. eta vs tors. theta energy: -7.668
Dist. restrs. and SS energy: 2.319 (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: 3
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -573.077955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.077955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.825319 (E_RNA)
where:
Base-Base interactions energy: -405.846
where: short stacking energy: -163.712
Base-Backbone interact. energy: -0.717
local terms energy: -168.261723
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -35.028
flat angles C4'-P-C4' energy: -38.616
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -49.070
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -529.580697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.580697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.980092 (E_RNA)
where:
Base-Base interactions energy: -347.792
where: short stacking energy: -163.245
Base-Backbone interact. energy: -0.709
local terms energy: -182.479140
where:
bonds (distance) C4'-P energy: -37.186
bonds (distance) P-C4' energy: -39.480
flat angles C4'-P-C4' energy: -34.403
flat angles P-C4'-P energy: -18.646
tors. eta vs tors. theta energy: -52.764
Dist. restrs. and SS energy: 1.399 (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: 7
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -568.165554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.165554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.238196 (E_RNA)
where:
Base-Base interactions energy: -380.084
where: short stacking energy: -170.870
Base-Backbone interact. energy: -0.254
local terms energy: -189.900934
where:
bonds (distance) C4'-P energy: -33.316
bonds (distance) P-C4' energy: -32.041
flat angles C4'-P-C4' energy: -40.935
flat angles P-C4'-P energy: -25.052
tors. eta vs tors. theta energy: -58.556
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -475.469420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.469420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.155036 (E_RNA)
where:
Base-Base interactions energy: -310.623
where: short stacking energy: -143.812
Base-Backbone interact. energy: -2.081
local terms energy: -164.451505
where:
bonds (distance) C4'-P energy: -32.515
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -38.358
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -44.928
Dist. restrs. and SS energy: 1.686 (S_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: 34
Temperature: 1.100000
Total energy: -426.875799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.875799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.144489 (E_RNA)
where:
Base-Base interactions energy: -278.835
where: short stacking energy: -136.737
Base-Backbone interact. energy: -0.699
local terms energy: -149.609544
where:
bonds (distance) C4'-P energy: -28.876
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -33.931
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -35.263
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -406.096653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.096653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.983153 (E_RNA)
where:
Base-Base interactions energy: -266.431
where: short stacking energy: -133.550
Base-Backbone interact. energy: -0.346
local terms energy: -142.205311
where:
bonds (distance) C4'-P energy: -30.773
bonds (distance) P-C4' energy: -24.893
flat angles C4'-P-C4' energy: -33.810
flat angles P-C4'-P energy: -19.723
tors. eta vs tors. theta energy: -33.006
Dist. restrs. and SS energy: 2.886 (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: 9
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -373.800432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.800432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.987297 (E_RNA)
where:
Base-Base interactions energy: -232.474
where: short stacking energy: -106.479
Base-Backbone interact. energy: -0.306
local terms energy: -143.207025
where:
bonds (distance) C4'-P energy: -29.596
bonds (distance) P-C4' energy: -38.258
flat angles C4'-P-C4' energy: -26.009
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -26.436
Dist. restrs. and SS energy: 2.187 (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: 10
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -304.330504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.330504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.756812 (E_RNA)
where:
Base-Base interactions energy: -191.381
where: short stacking energy: -92.132
Base-Backbone interact. energy: -0.423
local terms energy: -114.952923
where:
bonds (distance) C4'-P energy: -21.735
bonds (distance) P-C4' energy: -35.642
flat angles C4'-P-C4' energy: -23.335
flat angles P-C4'-P energy: -22.622
tors. eta vs tors. theta energy: -11.619
Dist. restrs. and SS energy: 2.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -228.739218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.739218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.156328 (E_RNA)
where:
Base-Base interactions energy: -106.038
where: short stacking energy: -53.224
Base-Backbone interact. energy: 2.368
local terms energy: -127.486928
where:
bonds (distance) C4'-P energy: -34.860
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -27.157
flat angles P-C4'-P energy: -25.677
tors. eta vs tors. theta energy: -9.910
Dist. restrs. and SS energy: 2.417 (S_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: 34
Temperature: 1.350000
Total energy: -298.822485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.822485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.322417 (E_RNA)
where:
Base-Base interactions energy: -174.822
where: short stacking energy: -93.634
Base-Backbone interact. energy: -0.335
local terms energy: -126.165480
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -34.141
flat angles P-C4'-P energy: -17.436
tors. eta vs tors. theta energy: -22.517
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -588.607475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.607475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.787973 (E_RNA)
where:
Base-Base interactions energy: -428.183
where: short stacking energy: -170.123
Base-Backbone interact. energy: -1.579
local terms energy: -161.270893
where:
bonds (distance) C4'-P energy: -32.841
bonds (distance) P-C4' energy: -21.620
flat angles C4'-P-C4' energy: -34.302
flat angles P-C4'-P energy: -23.680
tors. eta vs tors. theta energy: -48.828
Dist. restrs. and SS energy: 2.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -581.103128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.103128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.608547 (E_RNA)
where:
Base-Base interactions energy: -397.786
where: short stacking energy: -177.305
Base-Backbone interact. energy: 0.189
local terms energy: -185.011706
where:
bonds (distance) C4'-P energy: -34.266
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -40.333
flat angles P-C4'-P energy: -26.083
tors. eta vs tors. theta energy: -54.929
Dist. restrs. and SS energy: 1.505 (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: 35
Temperature: 1.000000
Total energy: -514.740306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.740306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.129412 (E_RNA)
where:
Base-Base interactions energy: -348.501
where: short stacking energy: -159.568
Base-Backbone interact. energy: -1.348
local terms energy: -168.280251
where:
bonds (distance) C4'-P energy: -36.063
bonds (distance) P-C4' energy: -25.267
flat angles C4'-P-C4' energy: -33.289
flat angles P-C4'-P energy: -26.306
tors. eta vs tors. theta energy: -47.356
Dist. restrs. and SS energy: 3.389 (S_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: 35
Temperature: 1.050000
Total energy: -482.949595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.949595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.293456 (E_RNA)
where:
Base-Base interactions energy: -310.984
where: short stacking energy: -147.193
Base-Backbone interact. energy: -0.508
local terms energy: -173.801465
where:
bonds (distance) C4'-P energy: -34.973
bonds (distance) P-C4' energy: -36.251
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -48.639
Dist. restrs. and SS energy: 2.344 (S_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: 35
Temperature: 1.100000
Total energy: -460.143250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.143250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.715133 (E_RNA)
where:
Base-Base interactions energy: -294.953
where: short stacking energy: -137.046
Base-Backbone interact. energy: -0.347
local terms energy: -167.414713
where:
bonds (distance) C4'-P energy: -29.894
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -33.070
flat angles P-C4'-P energy: -29.502
tors. eta vs tors. theta energy: -45.154
Dist. restrs. and SS energy: 2.572 (S_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: 35
Temperature: 1.150000
Total energy: -419.016313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.016313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.926115 (E_RNA)
where:
Base-Base interactions energy: -271.970
where: short stacking energy: -118.150
Base-Backbone interact. energy: -0.803
local terms energy: -148.153186
where:
bonds (distance) C4'-P energy: -35.679
bonds (distance) P-C4' energy: -34.066
flat angles C4'-P-C4' energy: -31.988
flat angles P-C4'-P energy: -16.007
tors. eta vs tors. theta energy: -30.413
Dist. restrs. and SS energy: 1.910 (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: 9
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -376.267141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.267141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.806691 (E_RNA)
where:
Base-Base interactions energy: -245.690
where: short stacking energy: -105.404
Base-Backbone interact. energy: -0.746
local terms energy: -132.092363
where:
bonds (distance) C4'-P energy: -32.151
bonds (distance) P-C4' energy: -29.203
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -16.498
tors. eta vs tors. theta energy: -27.650
Dist. restrs. and SS energy: 1.540 (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: 10
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -318.480712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.480712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.362818 (E_RNA)
where:
Base-Base interactions energy: -196.644
where: short stacking energy: -90.957
Base-Backbone interact. energy: -0.325
local terms energy: -123.393384
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -31.535
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -15.315
tors. eta vs tors. theta energy: -20.126
Dist. restrs. and SS energy: 1.882 (S_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: 35
Temperature: 1.300000
Total energy: -265.869183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.869183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.614729 (E_RNA)
where:
Base-Base interactions energy: -158.837
where: short stacking energy: -75.325
Base-Backbone interact. energy: -1.056
local terms energy: -109.721149
where:
bonds (distance) C4'-P energy: -27.197
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -23.105
flat angles P-C4'-P energy: -17.623
tors. eta vs tors. theta energy: -13.341
Dist. restrs. and SS energy: 3.746 (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: 8
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -261.673974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.673974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.133968 (E_RNA)
where:
Base-Base interactions energy: -153.403
where: short stacking energy: -83.469
Base-Backbone interact. energy: 1.426
local terms energy: -112.157048
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -28.439
flat angles C4'-P-C4' energy: -27.815
flat angles P-C4'-P energy: -17.035
tors. eta vs tors. theta energy: -11.756
Dist. restrs. and SS energy: 2.460 (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: 36
Temperature: 0.900000
Total energy: -600.213090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.213090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.101716 (E_RNA)
where:
Base-Base interactions energy: -411.031
where: short stacking energy: -182.114
Base-Backbone interact. energy: -0.304
local terms energy: -190.767105
where:
bonds (distance) C4'-P energy: -31.733
bonds (distance) P-C4' energy: -37.474
flat angles C4'-P-C4' energy: -36.374
flat angles P-C4'-P energy: -25.546
tors. eta vs tors. theta energy: -59.641
Dist. restrs. and SS energy: 1.889 (S_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: 36
Temperature: 0.950000
Total energy: -591.064322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.064322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.259157 (E_RNA)
where:
Base-Base interactions energy: -425.244
where: short stacking energy: -159.853
Base-Backbone interact. energy: -0.047
local terms energy: -167.968082
where:
bonds (distance) C4'-P energy: -31.480
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -22.825
tors. eta vs tors. theta energy: -51.776
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -507.809347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.809347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.911006 (E_RNA)
where:
Base-Base interactions energy: -346.046
where: short stacking energy: -156.158
Base-Backbone interact. energy: -0.330
local terms energy: -163.534408
where:
bonds (distance) C4'-P energy: -35.363
bonds (distance) P-C4' energy: -29.640
flat angles C4'-P-C4' energy: -33.172
flat angles P-C4'-P energy: -15.081
tors. eta vs tors. theta energy: -50.279
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -453.430694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.430694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.299916 (E_RNA)
where:
Base-Base interactions energy: -300.031
where: short stacking energy: -137.897
Base-Backbone interact. energy: -0.266
local terms energy: -155.002519
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -28.908
flat angles C4'-P-C4' energy: -31.470
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -43.755
Dist. restrs. and SS energy: 1.869 (S_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: 36
Temperature: 1.100000
Total energy: -424.184345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.184345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.192027 (E_RNA)
where:
Base-Base interactions energy: -283.481
where: short stacking energy: -125.750
Base-Backbone interact. energy: -0.996
local terms energy: -141.715130
where:
bonds (distance) C4'-P energy: -23.972
bonds (distance) P-C4' energy: -22.822
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -25.742
tors. eta vs tors. theta energy: -40.285
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -432.890458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.890458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.391552 (E_RNA)
where:
Base-Base interactions energy: -281.109
where: short stacking energy: -133.366
Base-Backbone interact. energy: -0.337
local terms energy: -153.945039
where:
bonds (distance) C4'-P energy: -25.515
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -32.958
flat angles P-C4'-P energy: -26.818
tors. eta vs tors. theta energy: -40.254
Dist. restrs. and SS energy: 2.501 (S_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: 36
Temperature: 1.200000
Total energy: -376.586655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.586655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.141729 (E_RNA)
where:
Base-Base interactions energy: -248.642
where: short stacking energy: -113.186
Base-Backbone interact. energy: 0.893
local terms energy: -131.393127
where:
bonds (distance) C4'-P energy: -25.674
bonds (distance) P-C4' energy: -35.761
flat angles C4'-P-C4' energy: -36.736
flat angles P-C4'-P energy: -15.866
tors. eta vs tors. theta energy: -17.356
Dist. restrs. and SS energy: 2.555 (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: 10
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -322.440408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.440408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.776846 (E_RNA)
where:
Base-Base interactions energy: -203.135
where: short stacking energy: -96.482
Base-Backbone interact. energy: -0.050
local terms energy: -121.592241
where:
bonds (distance) C4'-P energy: -26.232
bonds (distance) P-C4' energy: -21.974
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: -24.725
Dist. restrs. and SS energy: 2.336 (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: 8
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -309.360200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.360200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.457615 (E_RNA)
where:
Base-Base interactions energy: -185.005
where: short stacking energy: -91.311
Base-Backbone interact. energy: -0.459
local terms energy: -126.031595
where:
bonds (distance) C4'-P energy: -27.425
bonds (distance) P-C4' energy: -35.196
flat angles C4'-P-C4' energy: -20.217
flat angles P-C4'-P energy: -21.335
tors. eta vs tors. theta energy: -21.859
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -269.140273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.140273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.768994 (E_RNA)
where:
Base-Base interactions energy: -166.269
where: short stacking energy: -86.182
Base-Backbone interact. energy: -0.152
local terms energy: -104.348285
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -24.590
flat angles C4'-P-C4' energy: -23.762
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -12.309
Dist. restrs. and SS energy: 1.629 (S_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: 37
Temperature: 0.900000
Total energy: -588.813845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.813845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.422245 (E_RNA)
where:
Base-Base interactions energy: -398.682
where: short stacking energy: -184.223
Base-Backbone interact. energy: -0.301
local terms energy: -191.439131
where:
bonds (distance) C4'-P energy: -32.320
bonds (distance) P-C4' energy: -36.539
flat angles C4'-P-C4' energy: -38.801
flat angles P-C4'-P energy: -27.430
tors. eta vs tors. theta energy: -56.348
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -592.297882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.297882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.829945 (E_RNA)
where:
Base-Base interactions energy: -418.004
where: short stacking energy: -171.765
Base-Backbone interact. energy: -1.466
local terms energy: -174.360105
where:
bonds (distance) C4'-P energy: -30.959
bonds (distance) P-C4' energy: -35.639
flat angles C4'-P-C4' energy: -35.709
flat angles P-C4'-P energy: -24.913
tors. eta vs tors. theta energy: -47.140
Dist. restrs. and SS energy: 1.532 (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: 6
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -506.289891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.289891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.057099 (E_RNA)
where:
Base-Base interactions energy: -327.369
where: short stacking energy: -151.801
Base-Backbone interact. energy: -0.819
local terms energy: -179.869394
where:
bonds (distance) C4'-P energy: -34.856
bonds (distance) P-C4' energy: -32.168
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -30.979
tors. eta vs tors. theta energy: -50.073
Dist. restrs. and SS energy: 1.767 (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: 4
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -478.444409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.444409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.064774 (E_RNA)
where:
Base-Base interactions energy: -315.884
where: short stacking energy: -149.652
Base-Backbone interact. energy: -0.397
local terms energy: -163.783674
where:
bonds (distance) C4'-P energy: -39.896
bonds (distance) P-C4' energy: -31.210
flat angles C4'-P-C4' energy: -29.731
flat angles P-C4'-P energy: -19.516
tors. eta vs tors. theta energy: -43.431
Dist. restrs. and SS energy: 1.620 (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: 2
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -447.683217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.683217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.477438 (E_RNA)
where:
Base-Base interactions energy: -287.630
where: short stacking energy: -147.395
Base-Backbone interact. energy: 1.808
local terms energy: -165.123603
where:
bonds (distance) C4'-P energy: -34.227
bonds (distance) P-C4' energy: -37.033
flat angles C4'-P-C4' energy: -41.460
flat angles P-C4'-P energy: -13.341
tors. eta vs tors. theta energy: -39.063
Dist. restrs. and SS energy: 2.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -402.095567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.095567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.760788 (E_RNA)
where:
Base-Base interactions energy: -272.445
where: short stacking energy: -114.384
Base-Backbone interact. energy: 0.668
local terms energy: -132.984121
where:
bonds (distance) C4'-P energy: -30.584
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -19.227
tors. eta vs tors. theta energy: -23.213
Dist. restrs. and SS energy: 2.665 (S_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: 37
Temperature: 1.200000
Total energy: -404.921187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.921187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.702564 (E_RNA)
where:
Base-Base interactions energy: -274.230
where: short stacking energy: -118.821
Base-Backbone interact. energy: -0.141
local terms energy: -132.331056
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -32.188
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -19.548
tors. eta vs tors. theta energy: -28.338
Dist. restrs. and SS energy: 1.781 (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: 8
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -290.485477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.485477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.873204 (E_RNA)
where:
Base-Base interactions energy: -169.927
where: short stacking energy: -74.673
Base-Backbone interact. energy: -0.317
local terms energy: -122.629025
where:
bonds (distance) C4'-P energy: -25.657
bonds (distance) P-C4' energy: -32.263
flat angles C4'-P-C4' energy: -28.931
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -14.400
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -311.606890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.606890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.888965 (E_RNA)
where:
Base-Base interactions energy: -198.707
where: short stacking energy: -82.501
Base-Backbone interact. energy: 1.668
local terms energy: -116.849636
where:
bonds (distance) C4'-P energy: -20.033
bonds (distance) P-C4' energy: -28.653
flat angles C4'-P-C4' energy: -27.404
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -24.483
Dist. restrs. and SS energy: 2.282 (S_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: 37
Temperature: 1.350000
Total energy: -266.006535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.006535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.656445 (E_RNA)
where:
Base-Base interactions energy: -150.174
where: short stacking energy: -72.086
Base-Backbone interact. energy: 0.528
local terms energy: -118.010158
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -29.961
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -11.123
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -592.163855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.163855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.635234 (E_RNA)
where:
Base-Base interactions energy: -422.638
where: short stacking energy: -170.610
Base-Backbone interact. energy: -0.412
local terms energy: -170.584642
where:
bonds (distance) C4'-P energy: -35.207
bonds (distance) P-C4' energy: -35.238
flat angles C4'-P-C4' energy: -35.343
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -44.530
Dist. restrs. and SS energy: 1.471 (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: 7
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -564.118805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.118805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.935812 (E_RNA)
where:
Base-Base interactions energy: -380.650
where: short stacking energy: -159.460
Base-Backbone interact. energy: -0.608
local terms energy: -184.678165
where:
bonds (distance) C4'-P energy: -36.720
bonds (distance) P-C4' energy: -33.191
flat angles C4'-P-C4' energy: -35.948
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -56.378
Dist. restrs. and SS energy: 1.817 (S_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: 38
Temperature: 1.000000
Total energy: -510.824206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.824206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.903861 (E_RNA)
where:
Base-Base interactions energy: -344.021
where: short stacking energy: -155.568
Base-Backbone interact. energy: -0.377
local terms energy: -168.506074
where:
bonds (distance) C4'-P energy: -30.793
bonds (distance) P-C4' energy: -36.493
flat angles C4'-P-C4' energy: -32.710
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -47.780
Dist. restrs. and SS energy: 2.080 (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: 38
Temperature: 1.050000
Total energy: -480.026173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.026173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.819699 (E_RNA)
where:
Base-Base interactions energy: -324.809
where: short stacking energy: -158.720
Base-Backbone interact. energy: -0.103
local terms energy: -156.907664
where:
bonds (distance) C4'-P energy: -30.757
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -17.317
tors. eta vs tors. theta energy: -48.589
Dist. restrs. and SS energy: 1.794 (S_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: 38
Temperature: 1.100000
Total energy: -452.742659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.742659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.618060 (E_RNA)
where:
Base-Base interactions energy: -290.845
where: short stacking energy: -134.889
Base-Backbone interact. energy: -0.589
local terms energy: -163.184476
where:
bonds (distance) C4'-P energy: -28.267
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -21.848
tors. eta vs tors. theta energy: -52.486
Dist. restrs. and SS energy: 1.875 (S_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: 38
Temperature: 1.150000
Total energy: -409.946261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.946261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.844983 (E_RNA)
where:
Base-Base interactions energy: -270.176
where: short stacking energy: -115.498
Base-Backbone interact. energy: -1.027
local terms energy: -140.641737
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -34.451
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -14.361
tors. eta vs tors. theta energy: -28.956
Dist. restrs. and SS energy: 1.899 (S_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: 38
Temperature: 1.200000
Total energy: -376.392074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.392074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.336196 (E_RNA)
where:
Base-Base interactions energy: -237.979
where: short stacking energy: -104.027
Base-Backbone interact. energy: 0.290
local terms energy: -140.647254
where:
bonds (distance) C4'-P energy: -32.414
bonds (distance) P-C4' energy: -34.975
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -20.953
Dist. restrs. and SS energy: 1.944 (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: 8
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -283.351511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.351511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.565249 (E_RNA)
where:
Base-Base interactions energy: -164.248
where: short stacking energy: -80.139
Base-Backbone interact. energy: -0.510
local terms energy: -120.807768
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -33.238
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -12.073
tors. eta vs tors. theta energy: -14.683
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -257.593905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.593905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.508417 (E_RNA)
where:
Base-Base interactions energy: -145.041
where: short stacking energy: -71.242
Base-Backbone interact. energy: -0.449
local terms energy: -114.018324
where:
bonds (distance) C4'-P energy: -38.013
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -30.015
flat angles P-C4'-P energy: -2.330
tors. eta vs tors. theta energy: -14.249
Dist. restrs. and SS energy: 1.915 (S_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: 38
Temperature: 1.350000
Total energy: -261.251506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.251506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.902360 (E_RNA)
where:
Base-Base interactions energy: -152.402
where: short stacking energy: -79.082
Base-Backbone interact. energy: -0.520
local terms energy: -110.980438
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -22.537
flat angles P-C4'-P energy: -14.207
tors. eta vs tors. theta energy: -19.950
Dist. restrs. and SS energy: 2.651 (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: 3
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -582.844163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.844163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.941993 (E_RNA)
where:
Base-Base interactions energy: -401.869
where: short stacking energy: -159.691
Base-Backbone interact. energy: 0.472
local terms energy: -183.545155
where:
bonds (distance) C4'-P energy: -30.631
bonds (distance) P-C4' energy: -41.793
flat angles C4'-P-C4' energy: -37.456
flat angles P-C4'-P energy: -24.730
tors. eta vs tors. theta energy: -48.934
Dist. restrs. and SS energy: 2.098 (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: 7
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -545.968757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.968757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.441098 (E_RNA)
where:
Base-Base interactions energy: -394.312
where: short stacking energy: -167.700
Base-Backbone interact. energy: 0.391
local terms energy: -154.520033
where:
bonds (distance) C4'-P energy: -31.301
bonds (distance) P-C4' energy: -27.078
flat angles C4'-P-C4' energy: -32.686
flat angles P-C4'-P energy: -15.465
tors. eta vs tors. theta energy: -47.991
Dist. restrs. and SS energy: 2.472 (S_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: -497.410865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.410865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.818682 (E_RNA)
where:
Base-Base interactions energy: -329.458
where: short stacking energy: -150.797
Base-Backbone interact. energy: -0.463
local terms energy: -169.898195
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -41.796
flat angles P-C4'-P energy: -26.494
tors. eta vs tors. theta energy: -46.557
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -469.751818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.751818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.672158 (E_RNA)
where:
Base-Base interactions energy: -311.871
where: short stacking energy: -148.770
Base-Backbone interact. energy: -0.607
local terms energy: -159.194154
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -33.548
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -43.017
Dist. restrs. and SS energy: 1.920 (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: 2
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -434.975867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.975867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.714219 (E_RNA)
where:
Base-Base interactions energy: -284.175
where: short stacking energy: -126.733
Base-Backbone interact. energy: -0.397
local terms energy: -153.142215
where:
bonds (distance) C4'-P energy: -36.793
bonds (distance) P-C4' energy: -29.516
flat angles C4'-P-C4' energy: -29.460
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -33.498
Dist. restrs. and SS energy: 2.738 (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: 1
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -395.224462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.224462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.884046 (E_RNA)
where:
Base-Base interactions energy: -237.637
where: short stacking energy: -101.245
Base-Backbone interact. energy: -0.283
local terms energy: -159.963842
where:
bonds (distance) C4'-P energy: -33.051
bonds (distance) P-C4' energy: -37.905
flat angles C4'-P-C4' energy: -31.654
flat angles P-C4'-P energy: -24.901
tors. eta vs tors. theta energy: -32.452
Dist. restrs. and SS energy: 2.660 (S_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: 39
Temperature: 1.200000
Total energy: -372.420743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.420743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.768616 (E_RNA)
where:
Base-Base interactions energy: -230.822
where: short stacking energy: -97.274
Base-Backbone interact. energy: -0.909
local terms energy: -143.037668
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -34.728
flat angles C4'-P-C4' energy: -21.348
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -33.896
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -262.820074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.820074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.523794 (E_RNA)
where:
Base-Base interactions energy: -157.109
where: short stacking energy: -64.207
Base-Backbone interact. energy: 0.550
local terms energy: -115.965236
where:
bonds (distance) C4'-P energy: -21.742
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -32.574
flat angles P-C4'-P energy: -23.718
tors. eta vs tors. theta energy: -6.310
Dist. restrs. and SS energy: 9.704 (S_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: 39
Temperature: 1.300000
Total energy: -278.245555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.245555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.522392 (E_RNA)
where:
Base-Base interactions energy: -156.705
where: short stacking energy: -71.535
Base-Backbone interact. energy: -0.567
local terms energy: -123.250276
where:
bonds (distance) C4'-P energy: -27.386
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -35.499
flat angles P-C4'-P energy: -17.599
tors. eta vs tors. theta energy: -13.631
Dist. restrs. and SS energy: 2.277 (S_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: 39
Temperature: 1.350000
Total energy: -266.028084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.028084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.204242 (E_RNA)
where:
Base-Base interactions energy: -139.767
where: short stacking energy: -70.745
Base-Backbone interact. energy: -0.189
local terms energy: -127.248983
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -34.156
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -16.012
Dist. restrs. and SS energy: 1.176 (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: 3
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -597.351154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.351154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.380330 (E_RNA)
where:
Base-Base interactions energy: -414.553
where: short stacking energy: -161.786
Base-Backbone interact. energy: -0.327
local terms energy: -184.499443
where:
bonds (distance) C4'-P energy: -37.670
bonds (distance) P-C4' energy: -35.035
flat angles C4'-P-C4' energy: -38.710
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -51.265
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -559.520091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.520091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.145874 (E_RNA)
where:
Base-Base interactions energy: -387.328
where: short stacking energy: -162.253
Base-Backbone interact. energy: -0.727
local terms energy: -174.090678
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -32.539
flat angles C4'-P-C4' energy: -37.065
flat angles P-C4'-P energy: -28.330
tors. eta vs tors. theta energy: -50.974
Dist. restrs. and SS energy: 2.626 (S_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: -500.212050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.212050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.162698 (E_RNA)
where:
Base-Base interactions energy: -346.411
where: short stacking energy: -153.798
Base-Backbone interact. energy: -0.801
local terms energy: -154.951048
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -29.489
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -17.839
tors. eta vs tors. theta energy: -43.342
Dist. restrs. and SS energy: 1.951 (S_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: -474.657355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.657355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.906219 (E_RNA)
where:
Base-Base interactions energy: -300.499
where: short stacking energy: -135.421
Base-Backbone interact. energy: -0.406
local terms energy: -175.001370
where:
bonds (distance) C4'-P energy: -30.462
bonds (distance) P-C4' energy: -32.842
flat angles C4'-P-C4' energy: -38.817
flat angles P-C4'-P energy: -29.276
tors. eta vs tors. theta energy: -43.605
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -424.061212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.061212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.074708 (E_RNA)
where:
Base-Base interactions energy: -268.174
where: short stacking energy: -135.021
Base-Backbone interact. energy: -0.058
local terms energy: -157.842605
where:
bonds (distance) C4'-P energy: -32.308
bonds (distance) P-C4' energy: -32.371
flat angles C4'-P-C4' energy: -34.893
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -39.577
Dist. restrs. and SS energy: 2.013 (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: 40
Temperature: 1.150000
Total energy: -426.955036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.955036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.779681 (E_RNA)
where:
Base-Base interactions energy: -274.737
where: short stacking energy: -125.909
Base-Backbone interact. energy: -0.106
local terms energy: -154.936572
where:
bonds (distance) C4'-P energy: -28.003
bonds (distance) P-C4' energy: -31.822
flat angles C4'-P-C4' energy: -34.744
flat angles P-C4'-P energy: -19.794
tors. eta vs tors. theta energy: -40.573
Dist. restrs. and SS energy: 2.825 (S_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: 40
Temperature: 1.200000
Total energy: -369.173887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.173887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.357317 (E_RNA)
where:
Base-Base interactions energy: -232.280
where: short stacking energy: -96.009
Base-Backbone interact. energy: -0.763
local terms energy: -138.314117
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -33.467
flat angles C4'-P-C4' energy: -26.998
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -25.934
Dist. restrs. and SS energy: 2.183 (S_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: 40
Temperature: 1.250000
Total energy: -300.313183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.313183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.206094 (E_RNA)
where:
Base-Base interactions energy: -194.334
where: short stacking energy: -91.211
Base-Backbone interact. energy: -0.477
local terms energy: -114.395845
where:
bonds (distance) C4'-P energy: -20.753
bonds (distance) P-C4' energy: -28.422
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -18.405
tors. eta vs tors. theta energy: -12.783
Dist. restrs. and SS energy: 8.893 (S_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: -304.256896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.256896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.543568 (E_RNA)
where:
Base-Base interactions energy: -187.700
where: short stacking energy: -93.442
Base-Backbone interact. energy: -0.585
local terms energy: -118.259034
where:
bonds (distance) C4'-P energy: -31.094
bonds (distance) P-C4' energy: -28.000
flat angles C4'-P-C4' energy: -27.898
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -19.274
Dist. restrs. and SS energy: 2.287 (S_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: 40
Temperature: 1.350000
Total energy: -279.518367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.518367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.329285 (E_RNA)
where:
Base-Base interactions energy: -174.651
where: short stacking energy: -88.299
Base-Backbone interact. energy: 0.526
local terms energy: -107.204226
where:
bonds (distance) C4'-P energy: -16.822
bonds (distance) P-C4' energy: -30.424
flat angles C4'-P-C4' energy: -26.374
flat angles P-C4'-P energy: -16.304
tors. eta vs tors. theta energy: -17.280
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -590.677117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.677117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.165401 (E_RNA)
where:
Base-Base interactions energy: -420.056
where: short stacking energy: -162.316
Base-Backbone interact. energy: -0.969
local terms energy: -171.140187
where:
bonds (distance) C4'-P energy: -32.847
bonds (distance) P-C4' energy: -38.315
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -17.032
tors. eta vs tors. theta energy: -47.361
Dist. restrs. and SS energy: 1.488 (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: 7
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -559.434041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.434041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.534668 (E_RNA)
where:
Base-Base interactions energy: -378.681
where: short stacking energy: -161.821
Base-Backbone interact. energy: -0.999
local terms energy: -181.854852
where:
bonds (distance) C4'-P energy: -33.446
bonds (distance) P-C4' energy: -37.742
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -53.049
Dist. restrs. and SS energy: 2.101 (S_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: -495.215873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.215873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.264845 (E_RNA)
where:
Base-Base interactions energy: -332.183
where: short stacking energy: -146.329
Base-Backbone interact. energy: -0.645
local terms energy: -164.437618
where:
bonds (distance) C4'-P energy: -28.152
bonds (distance) P-C4' energy: -34.521
flat angles C4'-P-C4' energy: -33.912
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -44.330
Dist. restrs. and SS energy: 2.049 (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: 6
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -462.787125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.787125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.725524 (E_RNA)
where:
Base-Base interactions energy: -297.743
where: short stacking energy: -138.027
Base-Backbone interact. energy: 0.003
local terms energy: -171.453334
where:
bonds (distance) C4'-P energy: -37.530
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -37.564
flat angles P-C4'-P energy: -30.122
tors. eta vs tors. theta energy: -37.971
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.469 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -439.320912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.320912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.547067 (E_RNA)
where:
Base-Base interactions energy: -284.528
where: short stacking energy: -133.494
Base-Backbone interact. energy: -0.359
local terms energy: -157.930829
where:
bonds (distance) C4'-P energy: -28.225
bonds (distance) P-C4' energy: -34.073
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -25.329
tors. eta vs tors. theta energy: -37.123
Dist. restrs. and SS energy: 3.226 (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: 9
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -396.728167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.728167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.339009 (E_RNA)
where:
Base-Base interactions energy: -247.982
where: short stacking energy: -121.977
Base-Backbone interact. energy: -0.547
local terms energy: -149.809859
where:
bonds (distance) C4'-P energy: -32.085
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -35.081
flat angles P-C4'-P energy: -19.564
tors. eta vs tors. theta energy: -38.288
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -411.694991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.694991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.310550 (E_RNA)
where:
Base-Base interactions energy: -271.664
where: short stacking energy: -110.967
Base-Backbone interact. energy: -0.544
local terms energy: -144.102504
where:
bonds (distance) C4'-P energy: -34.400
bonds (distance) P-C4' energy: -23.086
flat angles C4'-P-C4' energy: -33.079
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -31.447
Dist. restrs. and SS energy: 4.616 (S_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: 41
Temperature: 1.250000
Total energy: -313.695147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.695147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.298266 (E_RNA)
where:
Base-Base interactions energy: -182.717
where: short stacking energy: -84.297
Base-Backbone interact. energy: -0.348
local terms energy: -132.233198
where:
bonds (distance) C4'-P energy: -30.064
bonds (distance) P-C4' energy: -33.508
flat angles C4'-P-C4' energy: -29.290
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -17.720
Dist. restrs. and SS energy: 1.603 (S_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: 41
Temperature: 1.300000
Total energy: -308.511537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.511537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.196213 (E_RNA)
where:
Base-Base interactions energy: -208.386
where: short stacking energy: -85.417
Base-Backbone interact. energy: 0.746
local terms energy: -114.556184
where:
bonds (distance) C4'-P energy: -26.405
bonds (distance) P-C4' energy: -31.435
flat angles C4'-P-C4' energy: -33.384
flat angles P-C4'-P energy: -8.735
tors. eta vs tors. theta energy: -14.597
Dist. restrs. and SS energy: 13.685 (S_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: 41
Temperature: 1.350000
Total energy: -262.675063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.675063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.101022 (E_RNA)
where:
Base-Base interactions energy: -138.937
where: short stacking energy: -69.256
Base-Backbone interact. energy: -0.987
local terms energy: -126.176940
where:
bonds (distance) C4'-P energy: -32.043
bonds (distance) P-C4' energy: -27.695
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -15.848
Dist. restrs. and SS energy: 3.426 (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: 42
Temperature: 0.900000
Total energy: -580.414026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.414026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.538180 (E_RNA)
where:
Base-Base interactions energy: -406.170
where: short stacking energy: -159.825
Base-Backbone interact. energy: -0.333
local terms energy: -175.035402
where:
bonds (distance) C4'-P energy: -35.158
bonds (distance) P-C4' energy: -33.475
flat angles C4'-P-C4' energy: -28.756
flat angles P-C4'-P energy: -26.945
tors. eta vs tors. theta energy: -50.702
Dist. restrs. and SS energy: 1.124 (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: 7
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -557.325893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.325893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.092363 (E_RNA)
where:
Base-Base interactions energy: -366.400
where: short stacking energy: -153.414
Base-Backbone interact. energy: -0.112
local terms energy: -192.580801
where:
bonds (distance) C4'-P energy: -33.696
bonds (distance) P-C4' energy: -38.927
flat angles C4'-P-C4' energy: -37.528
flat angles P-C4'-P energy: -27.608
tors. eta vs tors. theta energy: -54.823
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -509.154820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.154820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.341791 (E_RNA)
where:
Base-Base interactions energy: -349.516
where: short stacking energy: -162.560
Base-Backbone interact. energy: -0.043
local terms energy: -161.782457
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -30.484
flat angles C4'-P-C4' energy: -34.106
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -50.517
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -481.341451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.341451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.952447 (E_RNA)
where:
Base-Base interactions energy: -308.596
where: short stacking energy: -148.780
Base-Backbone interact. energy: -0.661
local terms energy: -173.695890
where:
bonds (distance) C4'-P energy: -34.690
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -36.051
flat angles P-C4'-P energy: -26.884
tors. eta vs tors. theta energy: -48.416
Dist. restrs. and SS energy: 1.611 (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: 2
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -430.529616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.529616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.294927 (E_RNA)
where:
Base-Base interactions energy: -291.840
where: short stacking energy: -136.104
Base-Backbone interact. energy: 0.251
local terms energy: -140.705617
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -27.646
flat angles C4'-P-C4' energy: -27.006
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -42.199
Dist. restrs. and SS energy: 1.765 (S_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: 42
Temperature: 1.150000
Total energy: -411.482016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.482016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.064794 (E_RNA)
where:
Base-Base interactions energy: -260.440
where: short stacking energy: -123.416
Base-Backbone interact. energy: 0.371
local terms energy: -152.995456
where:
bonds (distance) C4'-P energy: -37.747
bonds (distance) P-C4' energy: -37.162
flat angles C4'-P-C4' energy: -26.764
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -38.119
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -403.377414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.377414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.523174 (E_RNA)
where:
Base-Base interactions energy: -264.547
where: short stacking energy: -122.348
Base-Backbone interact. energy: -0.446
local terms energy: -140.530821
where:
bonds (distance) C4'-P energy: -27.193
bonds (distance) P-C4' energy: -33.479
flat angles C4'-P-C4' energy: -33.521
flat angles P-C4'-P energy: -12.459
tors. eta vs tors. theta energy: -33.879
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -309.161826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.161826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.102222 (E_RNA)
where:
Base-Base interactions energy: -177.381
where: short stacking energy: -83.877
Base-Backbone interact. energy: 1.218
local terms energy: -134.939145
where:
bonds (distance) C4'-P energy: -31.817
bonds (distance) P-C4' energy: -29.007
flat angles C4'-P-C4' energy: -28.790
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -23.465
Dist. restrs. and SS energy: 1.940 (S_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: 42
Temperature: 1.300000
Total energy: -264.216564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.216564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.110633 (E_RNA)
where:
Base-Base interactions energy: -166.050
where: short stacking energy: -78.114
Base-Backbone interact. energy: -1.623
local terms energy: -110.437358
where:
bonds (distance) C4'-P energy: -27.924
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -19.414
flat angles P-C4'-P energy: -18.561
tors. eta vs tors. theta energy: -13.794
Dist. restrs. and SS energy: 13.894 (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: 8
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -259.567642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.567642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.863883 (E_RNA)
where:
Base-Base interactions energy: -148.667
where: short stacking energy: -81.938
Base-Backbone interact. energy: -0.496
local terms energy: -111.700587
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -11.214
tors. eta vs tors. theta energy: -15.046
Dist. restrs. and SS energy: 1.296 (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: 3
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -586.915063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.915063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.408677 (E_RNA)
where:
Base-Base interactions energy: -410.102
where: short stacking energy: -173.492
Base-Backbone interact. energy: 0.790
local terms energy: -179.095966
where:
bonds (distance) C4'-P energy: -31.538
bonds (distance) P-C4' energy: -39.265
flat angles C4'-P-C4' energy: -39.181
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -46.012
Dist. restrs. and SS energy: 1.494 (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: 43
Temperature: 0.950000
Total energy: -563.395077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.291460 (E_RNA)
where:
Base-Base interactions energy: -394.122
where: short stacking energy: -169.500
Base-Backbone interact. energy: -0.009
local terms energy: -171.161225
where:
bonds (distance) C4'-P energy: -30.166
bonds (distance) P-C4' energy: -33.049
flat angles C4'-P-C4' energy: -37.883
flat angles P-C4'-P energy: -15.451
tors. eta vs tors. theta energy: -54.612
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -508.674905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.674905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.045433 (E_RNA)
where:
Base-Base interactions energy: -339.322
where: short stacking energy: -150.641
Base-Backbone interact. energy: -1.337
local terms energy: -170.387038
where:
bonds (distance) C4'-P energy: -34.052
bonds (distance) P-C4' energy: -34.342
flat angles C4'-P-C4' energy: -31.835
flat angles P-C4'-P energy: -25.808
tors. eta vs tors. theta energy: -44.350
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -454.988645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.988645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.919440 (E_RNA)
where:
Base-Base interactions energy: -293.370
where: short stacking energy: -140.084
Base-Backbone interact. energy: -0.203
local terms energy: -163.394820
where:
bonds (distance) C4'-P energy: -29.493
bonds (distance) P-C4' energy: -36.110
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -25.088
tors. eta vs tors. theta energy: -39.526
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -474.984226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.984226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.005078 (E_RNA)
where:
Base-Base interactions energy: -316.929
where: short stacking energy: -147.598
Base-Backbone interact. energy: 0.523
local terms energy: -160.598979
where:
bonds (distance) C4'-P energy: -24.976
bonds (distance) P-C4' energy: -32.672
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -47.993
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -472.942227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.942227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.592847 (E_RNA)
where:
Base-Base interactions energy: -301.753
where: short stacking energy: -152.639
Base-Backbone interact. energy: -0.251
local terms energy: -172.589396
where:
bonds (distance) C4'-P energy: -32.494
bonds (distance) P-C4' energy: -33.468
flat angles C4'-P-C4' energy: -38.069
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -45.803
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -385.526082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.526082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.534974 (E_RNA)
where:
Base-Base interactions energy: -243.835
where: short stacking energy: -107.312
Base-Backbone interact. energy: -1.233
local terms energy: -142.467507
where:
bonds (distance) C4'-P energy: -27.279
bonds (distance) P-C4' energy: -32.381
flat angles C4'-P-C4' energy: -30.511
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -30.574
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -322.275114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.275114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.735290 (E_RNA)
where:
Base-Base interactions energy: -199.037
where: short stacking energy: -104.356
Base-Backbone interact. energy: -0.316
local terms energy: -127.382018
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -33.225
flat angles C4'-P-C4' energy: -26.615
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -20.409
Dist. restrs. and SS energy: 4.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -287.386816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.386816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.197303 (E_RNA)
where:
Base-Base interactions energy: -175.609
where: short stacking energy: -80.925
Base-Backbone interact. energy: -0.550
local terms energy: -122.038807
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -31.368
flat angles P-C4'-P energy: -14.136
tors. eta vs tors. theta energy: -17.188
Dist. restrs. and SS energy: 10.810 (S_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: 43
Temperature: 1.350000
Total energy: -242.795817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.795817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.979187 (E_RNA)
where:
Base-Base interactions energy: -141.655
where: short stacking energy: -69.097
Base-Backbone interact. energy: 1.201
local terms energy: -104.829632
where:
bonds (distance) C4'-P energy: -37.298
bonds (distance) P-C4' energy: -28.312
flat angles C4'-P-C4' energy: -16.176
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -0.728
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -589.212613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.212613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.897846 (E_RNA)
where:
Base-Base interactions energy: -410.790
where: short stacking energy: -169.919
Base-Backbone interact. energy: -0.927
local terms energy: -179.181770
where:
bonds (distance) C4'-P energy: -31.240
bonds (distance) P-C4' energy: -35.709
flat angles C4'-P-C4' energy: -43.050
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -49.052
Dist. restrs. and SS energy: 1.685 (S_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: 44
Temperature: 0.950000
Total energy: -558.744939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.744939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.503517 (E_RNA)
where:
Base-Base interactions energy: -378.799
where: short stacking energy: -163.075
Base-Backbone interact. energy: 0.670
local terms energy: -182.374577
where:
bonds (distance) C4'-P energy: -29.884
bonds (distance) P-C4' energy: -36.396
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -28.032
tors. eta vs tors. theta energy: -56.333
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -509.381520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.381520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.061501 (E_RNA)
where:
Base-Base interactions energy: -339.808
where: short stacking energy: -157.545
Base-Backbone interact. energy: -0.219
local terms energy: -172.033876
where:
bonds (distance) C4'-P energy: -27.474
bonds (distance) P-C4' energy: -32.085
flat angles C4'-P-C4' energy: -37.420
flat angles P-C4'-P energy: -27.613
tors. eta vs tors. theta energy: -47.442
Dist. restrs. and SS energy: 2.680 (S_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: 44
Temperature: 1.050000
Total energy: -447.089767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.089767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.661383 (E_RNA)
where:
Base-Base interactions energy: -285.482
where: short stacking energy: -131.831
Base-Backbone interact. energy: 3.911
local terms energy: -167.090021
where:
bonds (distance) C4'-P energy: -32.478
bonds (distance) P-C4' energy: -38.641
flat angles C4'-P-C4' energy: -38.362
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -36.554
Dist. restrs. and SS energy: 1.572 (S_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: 44
Temperature: 1.100000
Total energy: -452.644968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.644968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.535134 (E_RNA)
where:
Base-Base interactions energy: -286.251
where: short stacking energy: -143.674
Base-Backbone interact. energy: -0.778
local terms energy: -167.505744
where:
bonds (distance) C4'-P energy: -36.086
bonds (distance) P-C4' energy: -35.607
flat angles C4'-P-C4' energy: -32.155
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -40.788
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -455.497600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.497600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.229361 (E_RNA)
where:
Base-Base interactions energy: -311.327
where: short stacking energy: -143.691
Base-Backbone interact. energy: 0.337
local terms energy: -147.239460
where:
bonds (distance) C4'-P energy: -19.916
bonds (distance) P-C4' energy: -26.749
flat angles C4'-P-C4' energy: -36.071
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -44.094
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -393.542339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.542339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.087055 (E_RNA)
where:
Base-Base interactions energy: -256.852
where: short stacking energy: -117.308
Base-Backbone interact. energy: -0.381
local terms energy: -138.853654
where:
bonds (distance) C4'-P energy: -32.573
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -36.860
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -26.831
Dist. restrs. and SS energy: 2.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -294.355535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.355535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.706420 (E_RNA)
where:
Base-Base interactions energy: -175.959
where: short stacking energy: -80.441
Base-Backbone interact. energy: -1.034
local terms energy: -119.713142
where:
bonds (distance) C4'-P energy: -30.910
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -8.660
tors. eta vs tors. theta energy: -19.471
Dist. restrs. and SS energy: 2.351 (S_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: 44
Temperature: 1.300000
Total energy: -340.043596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.043596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.239834 (E_RNA)
where:
Base-Base interactions energy: -232.992
where: short stacking energy: -106.061
Base-Backbone interact. energy: 0.747
local terms energy: -119.994640
where:
bonds (distance) C4'-P energy: -20.202
bonds (distance) P-C4' energy: -36.253
flat angles C4'-P-C4' energy: -28.164
flat angles P-C4'-P energy: -10.426
tors. eta vs tors. theta energy: -24.950
Dist. restrs. and SS energy: 12.196 (S_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: 44
Temperature: 1.350000
Total energy: -217.996751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.996751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.120970 (E_RNA)
where:
Base-Base interactions energy: -127.219
where: short stacking energy: -63.574
Base-Backbone interact. energy: 0.948
local terms energy: -94.850447
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -21.866
flat angles P-C4'-P energy: -10.096
tors. eta vs tors. theta energy: -8.804
Dist. restrs. and SS energy: 3.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -612.423603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.423603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.084406 (E_RNA)
where:
Base-Base interactions energy: -439.043
where: short stacking energy: -186.169
Base-Backbone interact. energy: -0.656
local terms energy: -174.385609
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -33.345
flat angles C4'-P-C4' energy: -37.589
flat angles P-C4'-P energy: -27.458
tors. eta vs tors. theta energy: -47.694
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -494.730362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.730362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.401769 (E_RNA)
where:
Base-Base interactions energy: -330.355
where: short stacking energy: -147.490
Base-Backbone interact. energy: -0.560
local terms energy: -166.487016
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -36.396
flat angles C4'-P-C4' energy: -34.865
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -41.117
Dist. restrs. and SS energy: 2.671 (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: 7
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -540.771584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.771584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.772293 (E_RNA)
where:
Base-Base interactions energy: -375.635
where: short stacking energy: -156.898
Base-Backbone interact. energy: -0.014
local terms energy: -168.122346
where:
bonds (distance) C4'-P energy: -31.872
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -34.777
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -49.752
Dist. restrs. and SS energy: 3.001 (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: 1
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -478.553790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.553790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.440730 (E_RNA)
where:
Base-Base interactions energy: -312.535
where: short stacking energy: -134.289
Base-Backbone interact. energy: -0.296
local terms energy: -167.609074
where:
bonds (distance) C4'-P energy: -30.125
bonds (distance) P-C4' energy: -32.421
flat angles C4'-P-C4' energy: -35.242
flat angles P-C4'-P energy: -28.321
tors. eta vs tors. theta energy: -41.499
Dist. restrs. and SS energy: 1.887 (S_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: 45
Temperature: 1.100000
Total energy: -453.806817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.806817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.206459 (E_RNA)
where:
Base-Base interactions energy: -305.382
where: short stacking energy: -151.912
Base-Backbone interact. energy: -0.277
local terms energy: -149.547809
where:
bonds (distance) C4'-P energy: -29.071
bonds (distance) P-C4' energy: -23.260
flat angles C4'-P-C4' energy: -33.175
flat angles P-C4'-P energy: -15.934
tors. eta vs tors. theta energy: -48.107
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -450.601511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.601511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.522096 (E_RNA)
where:
Base-Base interactions energy: -291.256
where: short stacking energy: -143.981
Base-Backbone interact. energy: 1.252
local terms energy: -162.518457
where:
bonds (distance) C4'-P energy: -34.060
bonds (distance) P-C4' energy: -27.350
flat angles C4'-P-C4' energy: -34.294
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -45.853
Dist. restrs. and SS energy: 1.921 (S_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: 45
Temperature: 1.200000
Total energy: -376.452439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.452439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.360507 (E_RNA)
where:
Base-Base interactions energy: -241.670
where: short stacking energy: -108.788
Base-Backbone interact. energy: -0.453
local terms energy: -136.237997
where:
bonds (distance) C4'-P energy: -33.089
bonds (distance) P-C4' energy: -32.672
flat angles C4'-P-C4' energy: -23.089
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -28.185
Dist. restrs. and SS energy: 1.908 (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: 10
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -343.206913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.206913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.640772 (E_RNA)
where:
Base-Base interactions energy: -235.893
where: short stacking energy: -100.422
Base-Backbone interact. energy: -0.072
local terms energy: -115.675550
where:
bonds (distance) C4'-P energy: -17.547
bonds (distance) P-C4' energy: -29.310
flat angles C4'-P-C4' energy: -27.966
flat angles P-C4'-P energy: -19.972
tors. eta vs tors. theta energy: -20.882
Dist. restrs. and SS energy: 8.434 (S_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: 45
Temperature: 1.300000
Total energy: -291.204415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.204415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.511806 (E_RNA)
where:
Base-Base interactions energy: -174.382
where: short stacking energy: -80.161
Base-Backbone interact. energy: 0.638
local terms energy: -120.767951
where:
bonds (distance) C4'-P energy: -30.792
bonds (distance) P-C4' energy: -36.131
flat angles C4'-P-C4' energy: -33.280
flat angles P-C4'-P energy: -10.550
tors. eta vs tors. theta energy: -10.015
Dist. restrs. and SS energy: 3.307 (S_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: 45
Temperature: 1.350000
Total energy: -223.378943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.378943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.353668 (E_RNA)
where:
Base-Base interactions energy: -110.066
where: short stacking energy: -61.514
Base-Backbone interact. energy: -1.084
local terms energy: -117.203124
where:
bonds (distance) C4'-P energy: -31.948
bonds (distance) P-C4' energy: -32.373
flat angles C4'-P-C4' energy: -23.950
flat angles P-C4'-P energy: -19.854
tors. eta vs tors. theta energy: -9.078
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: 1, replica: 3
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -615.113676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.113676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.307104 (E_RNA)
where:
Base-Base interactions energy: -420.074
where: short stacking energy: -170.753
Base-Backbone interact. energy: -0.762
local terms energy: -196.471310
where:
bonds (distance) C4'-P energy: -36.892
bonds (distance) P-C4' energy: -41.379
flat angles C4'-P-C4' energy: -39.130
flat angles P-C4'-P energy: -28.185
tors. eta vs tors. theta energy: -50.885
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -530.202966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.202966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.444517 (E_RNA)
where:
Base-Base interactions energy: -353.097
where: short stacking energy: -161.349
Base-Backbone interact. energy: -0.140
local terms energy: -179.207239
where:
bonds (distance) C4'-P energy: -36.659
bonds (distance) P-C4' energy: -33.677
flat angles C4'-P-C4' energy: -36.315
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -48.085
Dist. restrs. and SS energy: 2.242 (S_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: -530.127394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.127394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.266040 (E_RNA)
where:
Base-Base interactions energy: -363.643
where: short stacking energy: -157.211
Base-Backbone interact. energy: 0.134
local terms energy: -168.757218
where:
bonds (distance) C4'-P energy: -25.932
bonds (distance) P-C4' energy: -33.642
flat angles C4'-P-C4' energy: -35.370
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -52.315
Dist. restrs. and SS energy: 2.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -484.660101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.660101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.462851 (E_RNA)
where:
Base-Base interactions energy: -320.848
where: short stacking energy: -138.669
Base-Backbone interact. energy: -0.844
local terms energy: -164.770976
where:
bonds (distance) C4'-P energy: -31.560
bonds (distance) P-C4' energy: -29.997
flat angles C4'-P-C4' energy: -38.013
flat angles P-C4'-P energy: -20.065
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 1.803 (S_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: -471.494697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.494697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.827890 (E_RNA)
where:
Base-Base interactions energy: -312.786
where: short stacking energy: -142.199
Base-Backbone interact. energy: -0.205
local terms energy: -160.836869
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -30.395
flat angles C4'-P-C4' energy: -37.402
flat angles P-C4'-P energy: -23.057
tors. eta vs tors. theta energy: -42.729
Dist. restrs. and SS energy: 2.333 (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: 2
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -421.061148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.061148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.405964 (E_RNA)
where:
Base-Base interactions energy: -277.285
where: short stacking energy: -118.508
Base-Backbone interact. energy: -0.235
local terms energy: -145.885770
where:
bonds (distance) C4'-P energy: -24.837
bonds (distance) P-C4' energy: -35.692
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -31.562
Dist. restrs. and SS energy: 2.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -374.124992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.124992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.967517 (E_RNA)
where:
Base-Base interactions energy: -229.367
where: short stacking energy: -101.828
Base-Backbone interact. energy: 1.009
local terms energy: -148.820677
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -31.789
flat angles C4'-P-C4' energy: -36.981
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -29.511
Dist. restrs. and SS energy: 2.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -359.719465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.719465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.527302 (E_RNA)
where:
Base-Base interactions energy: -227.005
where: short stacking energy: -102.387
Base-Backbone interact. energy: -0.156
local terms energy: -142.820265
where:
bonds (distance) C4'-P energy: -35.509
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -17.058
tors. eta vs tors. theta energy: -33.026
Dist. restrs. and SS energy: 9.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -278.906628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.906628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.419575 (E_RNA)
where:
Base-Base interactions energy: -156.214
where: short stacking energy: -91.946
Base-Backbone interact. energy: 2.154
local terms energy: -127.358760
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -32.575
flat angles C4'-P-C4' energy: -26.674
flat angles P-C4'-P energy: -20.160
tors. eta vs tors. theta energy: -22.529
Dist. restrs. and SS energy: 2.513 (S_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: 46
Temperature: 1.350000
Total energy: -234.066202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.066202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.886379 (E_RNA)
where:
Base-Base interactions energy: -130.018
where: short stacking energy: -72.372
Base-Backbone interact. energy: -0.380
local terms energy: -108.489056
where:
bonds (distance) C4'-P energy: -26.430
bonds (distance) P-C4' energy: -32.141
flat angles C4'-P-C4' energy: -29.682
flat angles P-C4'-P energy: -12.223
tors. eta vs tors. theta energy: -8.013
Dist. restrs. and SS energy: 4.820 (S_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: -605.879636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.879636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.814208 (E_RNA)
where:
Base-Base interactions energy: -423.532
where: short stacking energy: -165.694
Base-Backbone interact. energy: -0.545
local terms energy: -183.737087
where:
bonds (distance) C4'-P energy: -34.205
bonds (distance) P-C4' energy: -30.124
flat angles C4'-P-C4' energy: -38.919
flat angles P-C4'-P energy: -30.414
tors. eta vs tors. theta energy: -50.076
Dist. restrs. and SS energy: 1.935 (S_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: -537.699039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.699039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.902237 (E_RNA)
where:
Base-Base interactions energy: -370.487
where: short stacking energy: -147.590
Base-Backbone interact. energy: -0.253
local terms energy: -169.162431
where:
bonds (distance) C4'-P energy: -34.825
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -29.963
flat angles P-C4'-P energy: -26.758
tors. eta vs tors. theta energy: -47.151
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -514.582446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.582446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.718401 (E_RNA)
where:
Base-Base interactions energy: -342.890
where: short stacking energy: -151.474
Base-Backbone interact. energy: -0.482
local terms energy: -173.346666
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -31.758
flat angles C4'-P-C4' energy: -33.648
flat angles P-C4'-P energy: -30.212
tors. eta vs tors. theta energy: -51.096
Dist. restrs. and SS energy: 2.136 (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: 6
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -472.509551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.509551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.159259 (E_RNA)
where:
Base-Base interactions energy: -316.338
where: short stacking energy: -150.619
Base-Backbone interact. energy: -0.348
local terms energy: -158.473323
where:
bonds (distance) C4'-P energy: -32.537
bonds (distance) P-C4' energy: -31.747
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -21.519
tors. eta vs tors. theta energy: -44.489
Dist. restrs. and SS energy: 2.650 (S_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: 47
Temperature: 1.100000
Total energy: -442.344901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.344901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.267758 (E_RNA)
where:
Base-Base interactions energy: -281.003
where: short stacking energy: -129.582
Base-Backbone interact. energy: -0.801
local terms energy: -162.463959
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -36.217
flat angles C4'-P-C4' energy: -38.902
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -36.473
Dist. restrs. and SS energy: 1.923 (S_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: 47
Temperature: 1.150000
Total energy: -425.883249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.883249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.791693 (E_RNA)
where:
Base-Base interactions energy: -291.359
where: short stacking energy: -125.604
Base-Backbone interact. energy: -0.235
local terms energy: -137.197714
where:
bonds (distance) C4'-P energy: -27.862
bonds (distance) P-C4' energy: -33.129
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -29.840
Dist. restrs. and SS energy: 2.908 (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: 47
Temperature: 1.200000
Total energy: -370.804294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.804294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.581652 (E_RNA)
where:
Base-Base interactions energy: -233.496
where: short stacking energy: -99.696
Base-Backbone interact. energy: 3.501
local terms energy: -142.586851
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -27.523
flat angles C4'-P-C4' energy: -37.242
flat angles P-C4'-P energy: -20.275
tors. eta vs tors. theta energy: -30.301
Dist. restrs. and SS energy: 1.777 (S_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: 47
Temperature: 1.250000
Total energy: -342.661287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.661287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.277881 (E_RNA)
where:
Base-Base interactions energy: -236.203
where: short stacking energy: -92.758
Base-Backbone interact. energy: -1.001
local terms energy: -117.073544
where:
bonds (distance) C4'-P energy: -25.889
bonds (distance) P-C4' energy: -25.068
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -14.631
tors. eta vs tors. theta energy: -21.697
Dist. restrs. and SS energy: 11.617 (S_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: 47
Temperature: 1.300000
Total energy: -284.387935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.387935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.168226 (E_RNA)
where:
Base-Base interactions energy: -181.705
where: short stacking energy: -78.621
Base-Backbone interact. energy: -0.746
local terms energy: -104.716805
where:
bonds (distance) C4'-P energy: -26.054
bonds (distance) P-C4' energy: -21.491
flat angles C4'-P-C4' energy: -18.311
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -16.604
Dist. restrs. and SS energy: 2.780 (S_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: 47
Temperature: 1.350000
Total energy: -207.615849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.615849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.219242 (E_RNA)
where:
Base-Base interactions energy: -94.785
where: short stacking energy: -39.455
Base-Backbone interact. energy: 0.414
local terms energy: -117.848107
where:
bonds (distance) C4'-P energy: -30.959
bonds (distance) P-C4' energy: -36.357
flat angles C4'-P-C4' energy: -27.495
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: 1.876
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: 1, replica: 3
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -606.518066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.518066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.435770 (E_RNA)
where:
Base-Base interactions energy: -420.070
where: short stacking energy: -166.773
Base-Backbone interact. energy: 1.000
local terms energy: -189.366357
where:
bonds (distance) C4'-P energy: -32.385
bonds (distance) P-C4' energy: -39.876
flat angles C4'-P-C4' energy: -37.251
flat angles P-C4'-P energy: -28.261
tors. eta vs tors. theta energy: -51.593
Dist. restrs. and SS energy: 1.918 (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: 48
Temperature: 0.950000
Total energy: -547.380469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.380469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.887400 (E_RNA)
where:
Base-Base interactions energy: -374.961
where: short stacking energy: -161.408
Base-Backbone interact. energy: -0.177
local terms energy: -173.749455
where:
bonds (distance) C4'-P energy: -33.029
bonds (distance) P-C4' energy: -32.033
flat angles C4'-P-C4' energy: -34.075
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -50.747
Dist. restrs. and SS energy: 1.507 (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: 6
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -527.572211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.572211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.591300 (E_RNA)
where:
Base-Base interactions energy: -359.037
where: short stacking energy: -165.405
Base-Backbone interact. energy: 1.747
local terms energy: -172.301811
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -33.997
flat angles C4'-P-C4' energy: -35.620
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -50.678
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -517.533714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.533714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.889670 (E_RNA)
where:
Base-Base interactions energy: -356.975
where: short stacking energy: -160.644
Base-Backbone interact. energy: -1.079
local terms energy: -160.835477
where:
bonds (distance) C4'-P energy: -27.350
bonds (distance) P-C4' energy: -32.052
flat angles C4'-P-C4' energy: -34.232
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -44.271
Dist. restrs. and SS energy: 1.356 (S_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: 48
Temperature: 1.100000
Total energy: -435.380746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.380746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.085732 (E_RNA)
where:
Base-Base interactions energy: -282.386
where: short stacking energy: -130.771
Base-Backbone interact. energy: -1.013
local terms energy: -153.686353
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -26.900
flat angles C4'-P-C4' energy: -38.073
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -40.795
Dist. restrs. and SS energy: 1.705 (S_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: 48
Temperature: 1.150000
Total energy: -426.199353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.199353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.283193 (E_RNA)
where:
Base-Base interactions energy: -285.475
where: short stacking energy: -120.448
Base-Backbone interact. energy: -0.265
local terms energy: -142.543690
where:
bonds (distance) C4'-P energy: -27.424
bonds (distance) P-C4' energy: -33.880
flat angles C4'-P-C4' energy: -35.338
flat angles P-C4'-P energy: -17.462
tors. eta vs tors. theta energy: -28.439
Dist. restrs. and SS energy: 2.084 (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: 9
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -369.142690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.142690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.800807 (E_RNA)
where:
Base-Base interactions energy: -243.937
where: short stacking energy: -106.436
Base-Backbone interact. energy: 0.180
local terms energy: -128.044104
where:
bonds (distance) C4'-P energy: -20.647
bonds (distance) P-C4' energy: -28.486
flat angles C4'-P-C4' energy: -23.526
flat angles P-C4'-P energy: -28.568
tors. eta vs tors. theta energy: -26.818
Dist. restrs. and SS energy: 2.658 (S_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: 48
Temperature: 1.250000
Total energy: -359.281914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.281914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.521534 (E_RNA)
where:
Base-Base interactions energy: -232.754
where: short stacking energy: -91.849
Base-Backbone interact. energy: 2.060
local terms energy: -140.827105
where:
bonds (distance) C4'-P energy: -33.174
bonds (distance) P-C4' energy: -34.876
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -17.677
tors. eta vs tors. theta energy: -21.527
Dist. restrs. and SS energy: 12.240 (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: 48
Temperature: 1.300000
Total energy: -283.193336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.193336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.127757 (E_RNA)
where:
Base-Base interactions energy: -173.638
where: short stacking energy: -80.046
Base-Backbone interact. energy: -1.050
local terms energy: -110.440365
where:
bonds (distance) C4'-P energy: -22.227
bonds (distance) P-C4' energy: -25.413
flat angles C4'-P-C4' energy: -25.546
flat angles P-C4'-P energy: -21.927
tors. eta vs tors. theta energy: -15.327
Dist. restrs. and SS energy: 1.934 (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: 8
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -211.898491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.898491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.767118 (E_RNA)
where:
Base-Base interactions energy: -112.399
where: short stacking energy: -56.444
Base-Backbone interact. energy: 1.888
local terms energy: -108.492396
where:
bonds (distance) C4'-P energy: -32.214
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -25.574
flat angles P-C4'-P energy: -17.578
tors. eta vs tors. theta energy: -1.576
Dist. restrs. and SS energy: 6.869 (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: 3
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -607.478427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.478427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.417762 (E_RNA)
where:
Base-Base interactions energy: -448.522
where: short stacking energy: -175.536
Base-Backbone interact. energy: -1.306
local terms energy: -159.589916
where:
bonds (distance) C4'-P energy: -31.365
bonds (distance) P-C4' energy: -33.366
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -47.695
Dist. restrs. and SS energy: 1.939 (S_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: 49
Temperature: 0.950000
Total energy: -554.138698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.138698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.352222 (E_RNA)
where:
Base-Base interactions energy: -388.196
where: short stacking energy: -180.535
Base-Backbone interact. energy: 2.445
local terms energy: -170.601055
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -26.965
flat angles C4'-P-C4' energy: -37.380
flat angles P-C4'-P energy: -24.117
tors. eta vs tors. theta energy: -54.372
Dist. restrs. and SS energy: 2.214 (S_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: 49
Temperature: 1.000000
Total energy: -557.724515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.724515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.626018 (E_RNA)
where:
Base-Base interactions energy: -382.264
where: short stacking energy: -163.381
Base-Backbone interact. energy: -0.636
local terms energy: -177.725310
where:
bonds (distance) C4'-P energy: -30.936
bonds (distance) P-C4' energy: -30.833
flat angles C4'-P-C4' energy: -33.049
flat angles P-C4'-P energy: -24.813
tors. eta vs tors. theta energy: -58.095
Dist. restrs. and SS energy: 2.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -438.281543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.281543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.928256 (E_RNA)
where:
Base-Base interactions energy: -284.132
where: short stacking energy: -130.566
Base-Backbone interact. energy: -0.179
local terms energy: -155.617256
where:
bonds (distance) C4'-P energy: -31.685
bonds (distance) P-C4' energy: -34.586
flat angles C4'-P-C4' energy: -38.758
flat angles P-C4'-P energy: -20.774
tors. eta vs tors. theta energy: -29.814
Dist. restrs. and SS energy: 1.647 (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: 4
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -478.554529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.554529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.742583 (E_RNA)
where:
Base-Base interactions energy: -324.439
where: short stacking energy: -130.244
Base-Backbone interact. energy: -0.856
local terms energy: -155.447530
where:
bonds (distance) C4'-P energy: -28.270
bonds (distance) P-C4' energy: -34.684
flat angles C4'-P-C4' energy: -36.162
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -35.882
Dist. restrs. and SS energy: 2.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -464.801186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.088684 (E_RNA)
where:
Base-Base interactions energy: -296.192
where: short stacking energy: -140.129
Base-Backbone interact. energy: 0.167
local terms energy: -171.062911
where:
bonds (distance) C4'-P energy: -34.954
bonds (distance) P-C4' energy: -34.659
flat angles C4'-P-C4' energy: -35.209
flat angles P-C4'-P energy: -26.672
tors. eta vs tors. theta energy: -39.568
Dist. restrs. and SS energy: 2.287 (S_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: 49
Temperature: 1.200000
Total energy: -383.382922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.382922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.712390 (E_RNA)
where:
Base-Base interactions energy: -257.332
where: short stacking energy: -110.427
Base-Backbone interact. energy: 0.702
local terms energy: -129.082077
where:
bonds (distance) C4'-P energy: -19.384
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -26.522
flat angles P-C4'-P energy: -20.181
tors. eta vs tors. theta energy: -33.395
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -358.311665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.311665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.133892 (E_RNA)
where:
Base-Base interactions energy: -233.613
where: short stacking energy: -105.470
Base-Backbone interact. energy: 0.596
local terms energy: -136.116752
where:
bonds (distance) C4'-P energy: -26.477
bonds (distance) P-C4' energy: -25.234
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -30.947
Dist. restrs. and SS energy: 10.822 (S_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: 49
Temperature: 1.300000
Total energy: -304.516549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.516549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.753514 (E_RNA)
where:
Base-Base interactions energy: -180.281
where: short stacking energy: -75.886
Base-Backbone interact. energy: 0.069
local terms energy: -126.541088
where:
bonds (distance) C4'-P energy: -31.857
bonds (distance) P-C4' energy: -25.337
flat angles C4'-P-C4' energy: -25.500
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: -19.502
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -199.667671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.667671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.192169 (E_RNA)
where:
Base-Base interactions energy: -106.410
where: short stacking energy: -55.206
Base-Backbone interact. energy: 3.979
local terms energy: -100.762044
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -30.856
flat angles P-C4'-P energy: -11.360
tors. eta vs tors. theta energy: -1.874
Dist. restrs. and SS energy: 3.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -607.105957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.105957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.473866 (E_RNA)
where:
Base-Base interactions energy: -429.141
where: short stacking energy: -175.690
Base-Backbone interact. energy: 0.105
local terms energy: -179.437354
where:
bonds (distance) C4'-P energy: -30.842
bonds (distance) P-C4' energy: -34.928
flat angles C4'-P-C4' energy: -36.113
flat angles P-C4'-P energy: -28.392
tors. eta vs tors. theta energy: -49.163
Dist. restrs. and SS energy: 1.368 (S_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: 50
Temperature: 0.950000
Total energy: -575.179785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.179785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.447508 (E_RNA)
where:
Base-Base interactions energy: -385.026
where: short stacking energy: -178.595
Base-Backbone interact. energy: -0.240
local terms energy: -192.181433
where:
bonds (distance) C4'-P energy: -34.632
bonds (distance) P-C4' energy: -34.856
flat angles C4'-P-C4' energy: -39.123
flat angles P-C4'-P energy: -27.263
tors. eta vs tors. theta energy: -56.308
Dist. restrs. and SS energy: 2.268 (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: 7
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -555.518466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.518466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.357671 (E_RNA)
where:
Base-Base interactions energy: -374.672
where: short stacking energy: -166.700
Base-Backbone interact. energy: -0.021
local terms energy: -182.664805
where:
bonds (distance) C4'-P energy: -34.039
bonds (distance) P-C4' energy: -37.846
flat angles C4'-P-C4' energy: -39.535
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -51.318
Dist. restrs. and SS energy: 1.839 (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: 1
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -455.720269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.720269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.997093 (E_RNA)
where:
Base-Base interactions energy: -294.022
where: short stacking energy: -134.011
Base-Backbone interact. energy: -0.276
local terms energy: -164.408616
where:
bonds (distance) C4'-P energy: -23.697
bonds (distance) P-C4' energy: -38.332
flat angles C4'-P-C4' energy: -36.820
flat angles P-C4'-P energy: -26.767
tors. eta vs tors. theta energy: -38.793
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -470.112139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.112139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.045351 (E_RNA)
where:
Base-Base interactions energy: -322.680
where: short stacking energy: -134.769
Base-Backbone interact. energy: -1.473
local terms energy: -147.891825
where:
bonds (distance) C4'-P energy: -20.570
bonds (distance) P-C4' energy: -35.441
flat angles C4'-P-C4' energy: -32.297
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -37.576
Dist. restrs. and SS energy: 1.933 (S_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: 50
Temperature: 1.150000
Total energy: -434.826857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.826857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.235898 (E_RNA)
where:
Base-Base interactions energy: -288.173
where: short stacking energy: -133.654
Base-Backbone interact. energy: -0.480
local terms energy: -148.582273
where:
bonds (distance) C4'-P energy: -31.722
bonds (distance) P-C4' energy: -26.077
flat angles C4'-P-C4' energy: -33.502
flat angles P-C4'-P energy: -17.502
tors. eta vs tors. theta energy: -39.780
Dist. restrs. and SS energy: 2.409 (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: 10
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -377.641779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.641779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.856410 (E_RNA)
where:
Base-Base interactions energy: -255.305
where: short stacking energy: -92.491
Base-Backbone interact. energy: 1.643
local terms energy: -126.195115
where:
bonds (distance) C4'-P energy: -32.114
bonds (distance) P-C4' energy: -34.189
flat angles C4'-P-C4' energy: -22.477
flat angles P-C4'-P energy: -14.009
tors. eta vs tors. theta energy: -23.406
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -377.730936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.730936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.023780 (E_RNA)
where:
Base-Base interactions energy: -252.126
where: short stacking energy: -105.883
Base-Backbone interact. energy: -0.363
local terms energy: -127.534249
where:
bonds (distance) C4'-P energy: -24.266
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -16.562
tors. eta vs tors. theta energy: -29.319
Dist. restrs. and SS energy: 2.293 (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: 8
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -254.160881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.160881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.288747 (E_RNA)
where:
Base-Base interactions energy: -149.256
where: short stacking energy: -80.493
Base-Backbone interact. energy: -0.701
local terms energy: -109.318871
where:
bonds (distance) C4'-P energy: -28.257
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -33.815
flat angles P-C4'-P energy: -9.336
tors. eta vs tors. theta energy: -16.823
Dist. restrs. and SS energy: 3.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -225.342564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.342564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.034901 (E_RNA)
where:
Base-Base interactions energy: -133.354
where: short stacking energy: -62.557
Base-Backbone interact. energy: -0.605
local terms energy: -97.076852
where:
bonds (distance) C4'-P energy: -23.924
bonds (distance) P-C4' energy: -31.595
flat angles C4'-P-C4' energy: -28.123
flat angles P-C4'-P energy: -12.762
tors. eta vs tors. theta energy: -0.673
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: 1, replica: 3
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -605.790141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.790141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.477922 (E_RNA)
where:
Base-Base interactions energy: -432.852
where: short stacking energy: -181.544
Base-Backbone interact. energy: 2.470
local terms energy: -177.445221
where:
bonds (distance) C4'-P energy: -34.921
bonds (distance) P-C4' energy: -29.482
flat angles C4'-P-C4' energy: -41.152
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -49.256
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -577.116010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.116010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.857580 (E_RNA)
where:
Base-Base interactions energy: -394.419
where: short stacking energy: -171.602
Base-Backbone interact. energy: -0.685
local terms energy: -183.753414
where:
bonds (distance) C4'-P energy: -31.612
bonds (distance) P-C4' energy: -38.376
flat angles C4'-P-C4' energy: -35.404
flat angles P-C4'-P energy: -28.590
tors. eta vs tors. theta energy: -49.771
Dist. restrs. and SS energy: 1.742 (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: 6
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -563.312955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.312955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.027527 (E_RNA)
where:
Base-Base interactions energy: -382.800
where: short stacking energy: -166.026
Base-Backbone interact. energy: -0.002
local terms energy: -182.225600
where:
bonds (distance) C4'-P energy: -35.984
bonds (distance) P-C4' energy: -26.000
flat angles C4'-P-C4' energy: -34.325
flat angles P-C4'-P energy: -27.044
tors. eta vs tors. theta energy: -58.872
Dist. restrs. and SS energy: 1.715 (S_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: -488.343468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.343468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.525233 (E_RNA)
where:
Base-Base interactions energy: -327.724
where: short stacking energy: -148.056
Base-Backbone interact. energy: -1.444
local terms energy: -162.356785
where:
bonds (distance) C4'-P energy: -30.580
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -44.475
Dist. restrs. and SS energy: 3.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -414.633911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.633911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.048841 (E_RNA)
where:
Base-Base interactions energy: -276.658
where: short stacking energy: -122.035
Base-Backbone interact. energy: 0.136
local terms energy: -140.526973
where:
bonds (distance) C4'-P energy: -29.286
bonds (distance) P-C4' energy: -29.646
flat angles C4'-P-C4' energy: -26.400
flat angles P-C4'-P energy: -26.047
tors. eta vs tors. theta energy: -29.147
Dist. restrs. and SS energy: 2.415 (S_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: 51
Temperature: 1.150000
Total energy: -405.449781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.449781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.503368 (E_RNA)
where:
Base-Base interactions energy: -266.575
where: short stacking energy: -116.107
Base-Backbone interact. energy: -0.650
local terms energy: -141.278915
where:
bonds (distance) C4'-P energy: -24.819
bonds (distance) P-C4' energy: -24.036
flat angles C4'-P-C4' energy: -37.079
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -33.220
Dist. restrs. and SS energy: 3.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -419.299383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.299383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.626190 (E_RNA)
where:
Base-Base interactions energy: -290.139
where: short stacking energy: -120.457
Base-Backbone interact. energy: -0.784
local terms energy: -131.703033
where:
bonds (distance) C4'-P energy: -22.394
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -15.580
tors. eta vs tors. theta energy: -32.479
Dist. restrs. and SS energy: 3.327 (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: 9
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -393.228717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.228717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.798433 (E_RNA)
where:
Base-Base interactions energy: -240.492
where: short stacking energy: -119.253
Base-Backbone interact. energy: -0.540
local terms energy: -154.766895
where:
bonds (distance) C4'-P energy: -30.092
bonds (distance) P-C4' energy: -38.550
flat angles C4'-P-C4' energy: -28.773
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -36.846
Dist. restrs. and SS energy: 2.570 (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: 8
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -259.665263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.665263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.618429 (E_RNA)
where:
Base-Base interactions energy: -136.923
where: short stacking energy: -90.014
Base-Backbone interact. energy: -0.673
local terms energy: -126.255679
where:
bonds (distance) C4'-P energy: -33.026
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -20.416
flat angles P-C4'-P energy: -24.133
tors. eta vs tors. theta energy: -20.299
Dist. restrs. and SS energy: 3.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -230.307586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.307586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.053429 (E_RNA)
where:
Base-Base interactions energy: -122.329
where: short stacking energy: -67.731
Base-Backbone interact. energy: -1.408
local terms energy: -109.316419
where:
bonds (distance) C4'-P energy: -27.465
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -24.836
flat angles P-C4'-P energy: -20.987
tors. eta vs tors. theta energy: -8.364
Dist. restrs. and SS energy: 2.746 (S_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: 52
Temperature: 0.900000
Total energy: -617.453156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.453156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.652807 (E_RNA)
where:
Base-Base interactions energy: -430.254
where: short stacking energy: -175.723
Base-Backbone interact. energy: -1.578
local terms energy: -187.304520
where:
bonds (distance) C4'-P energy: -33.977
bonds (distance) P-C4' energy: -38.328
flat angles C4'-P-C4' energy: -37.105
flat angles P-C4'-P energy: -27.562
tors. eta vs tors. theta energy: -50.333
Dist. restrs. and SS energy: 1.200 (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: 7
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -561.743268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.743268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.683711 (E_RNA)
where:
Base-Base interactions energy: -397.900
where: short stacking energy: -168.096
Base-Backbone interact. energy: -0.895
local terms energy: -165.888564
where:
bonds (distance) C4'-P energy: -32.151
bonds (distance) P-C4' energy: -29.612
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -51.571
Dist. restrs. and SS energy: 2.940 (S_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: 52
Temperature: 1.000000
Total energy: -567.190675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.190675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.102718 (E_RNA)
where:
Base-Base interactions energy: -379.593
where: short stacking energy: -164.642
Base-Backbone interact. energy: -0.088
local terms energy: -189.421521
where:
bonds (distance) C4'-P energy: -32.971
bonds (distance) P-C4' energy: -33.982
flat angles C4'-P-C4' energy: -39.715
flat angles P-C4'-P energy: -28.725
tors. eta vs tors. theta energy: -54.029
Dist. restrs. and SS energy: 1.912 (S_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: -517.768950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.768950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.521934 (E_RNA)
where:
Base-Base interactions energy: -343.229
where: short stacking energy: -159.200
Base-Backbone interact. energy: -0.139
local terms energy: -176.154122
where:
bonds (distance) C4'-P energy: -28.717
bonds (distance) P-C4' energy: -38.070
flat angles C4'-P-C4' energy: -34.735
flat angles P-C4'-P energy: -24.888
tors. eta vs tors. theta energy: -49.745
Dist. restrs. and SS energy: 1.753 (S_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: 52
Temperature: 1.100000
Total energy: -455.373354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.373354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.784097 (E_RNA)
where:
Base-Base interactions energy: -318.717
where: short stacking energy: -127.313
Base-Backbone interact. energy: -0.925
local terms energy: -141.539651
where:
bonds (distance) C4'-P energy: -35.232
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -28.422
flat angles P-C4'-P energy: -17.262
tors. eta vs tors. theta energy: -31.301
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.398 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -395.843042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.843042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.477925 (E_RNA)
where:
Base-Base interactions energy: -253.750
where: short stacking energy: -122.335
Base-Backbone interact. energy: -0.030
local terms energy: -144.697476
where:
bonds (distance) C4'-P energy: -26.144
bonds (distance) P-C4' energy: -30.791
flat angles C4'-P-C4' energy: -37.229
flat angles P-C4'-P energy: -13.469
tors. eta vs tors. theta energy: -37.063
Dist. restrs. and SS energy: 2.635 (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: 2
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -405.819913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.819913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.844849 (E_RNA)
where:
Base-Base interactions energy: -280.020
where: short stacking energy: -125.239
Base-Backbone interact. energy: 0.447
local terms energy: -128.271940
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -16.840
flat angles C4'-P-C4' energy: -28.359
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -41.227
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -394.657137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.657137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.375581 (E_RNA)
where:
Base-Base interactions energy: -252.764
where: short stacking energy: -111.150
Base-Backbone interact. energy: 0.646
local terms energy: -144.258127
where:
bonds (distance) C4'-P energy: -32.735
bonds (distance) P-C4' energy: -25.429
flat angles C4'-P-C4' energy: -33.554
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -32.857
Dist. restrs. and SS energy: 1.718 (S_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: 52
Temperature: 1.300000
Total energy: -245.786021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.786021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.620034 (E_RNA)
where:
Base-Base interactions energy: -134.523
where: short stacking energy: -75.930
Base-Backbone interact. energy: 0.163
local terms energy: -115.259869
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -29.185
flat angles P-C4'-P energy: -15.458
tors. eta vs tors. theta energy: -16.302
Dist. restrs. and SS energy: 3.834 (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: 52
Temperature: 1.350000
Total energy: -200.429976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.429976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.219191 (E_RNA)
where:
Base-Base interactions energy: -94.012
where: short stacking energy: -39.959
Base-Backbone interact. energy: 3.642
local terms energy: -117.848831
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -34.207
flat angles C4'-P-C4' energy: -26.010
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -8.165
Dist. restrs. and SS energy: 7.789 (S_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: 53
Temperature: 0.900000
Total energy: -599.358434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.358434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.614006 (E_RNA)
where:
Base-Base interactions energy: -420.894
where: short stacking energy: -173.465
Base-Backbone interact. energy: -0.518
local terms energy: -180.201572
where:
bonds (distance) C4'-P energy: -33.140
bonds (distance) P-C4' energy: -39.605
flat angles C4'-P-C4' energy: -34.808
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -49.203
Dist. restrs. and SS energy: 2.256 (S_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: 53
Temperature: 0.950000
Total energy: -584.701918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.701918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.470568 (E_RNA)
where:
Base-Base interactions energy: -392.840
where: short stacking energy: -176.092
Base-Backbone interact. energy: -0.033
local terms energy: -193.597078
where:
bonds (distance) C4'-P energy: -36.919
bonds (distance) P-C4' energy: -34.683
flat angles C4'-P-C4' energy: -36.423
flat angles P-C4'-P energy: -24.671
tors. eta vs tors. theta energy: -60.900
Dist. restrs. and SS energy: 1.769 (S_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: 53
Temperature: 1.000000
Total energy: -552.092763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.092763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.500895 (E_RNA)
where:
Base-Base interactions energy: -383.558
where: short stacking energy: -171.340
Base-Backbone interact. energy: 1.313
local terms energy: -171.255302
where:
bonds (distance) C4'-P energy: -29.119
bonds (distance) P-C4' energy: -32.897
flat angles C4'-P-C4' energy: -35.661
flat angles P-C4'-P energy: -27.881
tors. eta vs tors. theta energy: -45.697
Dist. restrs. and SS energy: 1.408 (S_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: -517.613500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.613500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.659690 (E_RNA)
where:
Base-Base interactions energy: -344.820
where: short stacking energy: -151.020
Base-Backbone interact. energy: -0.326
local terms energy: -174.514368
where:
bonds (distance) C4'-P energy: -34.185
bonds (distance) P-C4' energy: -35.492
flat angles C4'-P-C4' energy: -34.994
flat angles P-C4'-P energy: -26.023
tors. eta vs tors. theta energy: -43.820
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -427.979214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.979214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.553568 (E_RNA)
where:
Base-Base interactions energy: -282.692
where: short stacking energy: -125.239
Base-Backbone interact. energy: 0.673
local terms energy: -148.534222
where:
bonds (distance) C4'-P energy: -28.466
bonds (distance) P-C4' energy: -29.127
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -23.686
tors. eta vs tors. theta energy: -35.713
Dist. restrs. and SS energy: 2.574 (S_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: -406.076062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.076062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.502505 (E_RNA)
where:
Base-Base interactions energy: -264.283
where: short stacking energy: -122.333
Base-Backbone interact. energy: 0.194
local terms energy: -144.413249
where:
bonds (distance) C4'-P energy: -29.417
bonds (distance) P-C4' energy: -28.161
flat angles C4'-P-C4' energy: -36.075
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -36.959
Dist. restrs. and SS energy: 2.426 (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: 2
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -407.870121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.870121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.186683 (E_RNA)
where:
Base-Base interactions energy: -271.506
where: short stacking energy: -119.807
Base-Backbone interact. energy: -0.109
local terms energy: -138.571598
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -32.205
flat angles C4'-P-C4' energy: -29.067
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -25.764
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -387.211968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.211968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.754183 (E_RNA)
where:
Base-Base interactions energy: -246.698
where: short stacking energy: -107.706
Base-Backbone interact. energy: -0.020
local terms energy: -142.036217
where:
bonds (distance) C4'-P energy: -30.447
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -16.828
tors. eta vs tors. theta energy: -36.002
Dist. restrs. and SS energy: 1.542 (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: 8
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -287.642932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.642932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.417583 (E_RNA)
where:
Base-Base interactions energy: -179.302
where: short stacking energy: -93.552
Base-Backbone interact. energy: -0.393
local terms energy: -109.722779
where:
bonds (distance) C4'-P energy: -17.816
bonds (distance) P-C4' energy: -22.421
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -18.311
Dist. restrs. and SS energy: 1.775 (S_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: 53
Temperature: 1.350000
Total energy: -211.101948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.101948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.479791 (E_RNA)
where:
Base-Base interactions energy: -122.605
where: short stacking energy: -60.964
Base-Backbone interact. energy: -0.508
local terms energy: -96.367025
where:
bonds (distance) C4'-P energy: -30.691
bonds (distance) P-C4' energy: -28.498
flat angles C4'-P-C4' energy: -25.231
flat angles P-C4'-P energy: -9.334
tors. eta vs tors. theta energy: -2.613
Dist. restrs. and SS energy: 8.378 (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: 54
Temperature: 0.900000
Total energy: -601.136397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.136397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.460742 (E_RNA)
where:
Base-Base interactions energy: -429.725
where: short stacking energy: -171.645
Base-Backbone interact. energy: -0.507
local terms energy: -173.229356
where:
bonds (distance) C4'-P energy: -30.971
bonds (distance) P-C4' energy: -32.778
flat angles C4'-P-C4' energy: -35.968
flat angles P-C4'-P energy: -23.641
tors. eta vs tors. theta energy: -49.871
Dist. restrs. and SS energy: 2.324 (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: 6
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -588.639147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.639147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.451620 (E_RNA)
where:
Base-Base interactions energy: -400.428
where: short stacking energy: -187.704
Base-Backbone interact. energy: -0.086
local terms energy: -189.937448
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -32.846
flat angles C4'-P-C4' energy: -39.727
flat angles P-C4'-P energy: -27.024
tors. eta vs tors. theta energy: -61.625
Dist. restrs. and SS energy: 1.812 (S_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: 54
Temperature: 1.000000
Total energy: -539.360035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.360035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.653691 (E_RNA)
where:
Base-Base interactions energy: -365.580
where: short stacking energy: -153.403
Base-Backbone interact. energy: -0.008
local terms energy: -176.065110
where:
bonds (distance) C4'-P energy: -32.866
bonds (distance) P-C4' energy: -36.021
flat angles C4'-P-C4' energy: -31.913
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -50.849
Dist. restrs. and SS energy: 2.294 (S_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: -517.331704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.331704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.374203 (E_RNA)
where:
Base-Base interactions energy: -356.382
where: short stacking energy: -159.584
Base-Backbone interact. energy: -0.352
local terms energy: -162.641058
where:
bonds (distance) C4'-P energy: -23.933
bonds (distance) P-C4' energy: -30.249
flat angles C4'-P-C4' energy: -36.582
flat angles P-C4'-P energy: -27.264
tors. eta vs tors. theta energy: -44.612
Dist. restrs. and SS energy: 2.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -438.937239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.937239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.853106 (E_RNA)
where:
Base-Base interactions energy: -301.364
where: short stacking energy: -132.610
Base-Backbone interact. energy: -0.146
local terms energy: -140.342927
where:
bonds (distance) C4'-P energy: -30.439
bonds (distance) P-C4' energy: -33.756
flat angles C4'-P-C4' energy: -23.130
flat angles P-C4'-P energy: -19.211
tors. eta vs tors. theta energy: -33.807
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -403.418721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.418721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.345564 (E_RNA)
where:
Base-Base interactions energy: -269.263
where: short stacking energy: -124.124
Base-Backbone interact. energy: 0.935
local terms energy: -138.017944
where:
bonds (distance) C4'-P energy: -35.069
bonds (distance) P-C4' energy: -32.568
flat angles C4'-P-C4' energy: -33.120
flat angles P-C4'-P energy: -10.235
tors. eta vs tors. theta energy: -27.026
Dist. restrs. and SS energy: 2.927 (S_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: 54
Temperature: 1.200000
Total energy: -391.122366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.122366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.899385 (E_RNA)
where:
Base-Base interactions energy: -254.500
where: short stacking energy: -116.819
Base-Backbone interact. energy: -0.645
local terms energy: -138.091677
where:
bonds (distance) C4'-P energy: -20.877
bonds (distance) P-C4' energy: -28.326
flat angles C4'-P-C4' energy: -27.726
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -37.071
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -393.694573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.694573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.258965 (E_RNA)
where:
Base-Base interactions energy: -264.953
where: short stacking energy: -114.123
Base-Backbone interact. energy: -0.553
local terms energy: -131.753099
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -28.669
flat angles C4'-P-C4' energy: -31.171
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -30.334
Dist. restrs. and SS energy: 3.564 (S_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: 54
Temperature: 1.300000
Total energy: -269.572391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.572391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.414566 (E_RNA)
where:
Base-Base interactions energy: -167.681
where: short stacking energy: -79.066
Base-Backbone interact. energy: -1.976
local terms energy: -104.316927
where:
bonds (distance) C4'-P energy: -19.848
bonds (distance) P-C4' energy: -25.586
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -17.854
tors. eta vs tors. theta energy: -10.976
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -264.225342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.225342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.991010 (E_RNA)
where:
Base-Base interactions energy: -143.858
where: short stacking energy: -76.774
Base-Backbone interact. energy: 0.522
local terms energy: -123.655012
where:
bonds (distance) C4'-P energy: -32.705
bonds (distance) P-C4' energy: -34.438
flat angles C4'-P-C4' energy: -25.846
flat angles P-C4'-P energy: -14.090
tors. eta vs tors. theta energy: -16.576
Dist. restrs. and SS energy: 2.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -607.235684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.235684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.867386 (E_RNA)
where:
Base-Base interactions energy: -439.925
where: short stacking energy: -175.444
Base-Backbone interact. energy: -0.867
local terms energy: -168.075331
where:
bonds (distance) C4'-P energy: -34.836
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -50.686
Dist. restrs. and SS energy: 1.632 (S_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: 55
Temperature: 0.950000
Total energy: -525.612547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.612547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.136032 (E_RNA)
where:
Base-Base interactions energy: -361.475
where: short stacking energy: -155.760
Base-Backbone interact. energy: -0.081
local terms energy: -165.580884
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -30.921
flat angles C4'-P-C4' energy: -38.162
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -50.571
Dist. restrs. and SS energy: 1.523 (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: 55
Temperature: 1.000000
Total energy: -568.977558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.977558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.977481 (E_RNA)
where:
Base-Base interactions energy: -381.387
where: short stacking energy: -169.024
Base-Backbone interact. energy: -0.068
local terms energy: -189.522647
where:
bonds (distance) C4'-P energy: -33.822
bonds (distance) P-C4' energy: -32.922
flat angles C4'-P-C4' energy: -37.509
flat angles P-C4'-P energy: -26.094
tors. eta vs tors. theta energy: -59.177
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -486.598547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.598547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.773344 (E_RNA)
where:
Base-Base interactions energy: -321.505
where: short stacking energy: -148.213
Base-Backbone interact. energy: 0.193
local terms energy: -167.832273
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -37.293
flat angles C4'-P-C4' energy: -35.116
flat angles P-C4'-P energy: -19.242
tors. eta vs tors. theta energy: -46.616
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -472.769956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.769956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.020818 (E_RNA)
where:
Base-Base interactions energy: -315.828
where: short stacking energy: -135.891
Base-Backbone interact. energy: -0.713
local terms energy: -158.480298
where:
bonds (distance) C4'-P energy: -35.399
bonds (distance) P-C4' energy: -31.186
flat angles C4'-P-C4' energy: -34.946
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -36.634
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -410.422246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.422246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.714852 (E_RNA)
where:
Base-Base interactions energy: -266.741
where: short stacking energy: -130.025
Base-Backbone interact. energy: -0.409
local terms energy: -145.564794
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -34.694
flat angles P-C4'-P energy: -22.058
tors. eta vs tors. theta energy: -34.365
Dist. restrs. and SS energy: 2.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -425.352682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.352682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.595246 (E_RNA)
where:
Base-Base interactions energy: -274.901
where: short stacking energy: -134.047
Base-Backbone interact. energy: -0.865
local terms energy: -152.829935
where:
bonds (distance) C4'-P energy: -35.226
bonds (distance) P-C4' energy: -30.677
flat angles C4'-P-C4' energy: -36.193
flat angles P-C4'-P energy: -19.301
tors. eta vs tors. theta energy: -31.432
Dist. restrs. and SS energy: 3.243 (S_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: -374.270237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.270237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.915721 (E_RNA)
where:
Base-Base interactions energy: -241.720
where: short stacking energy: -115.009
Base-Backbone interact. energy: -0.778
local terms energy: -135.417776
where:
bonds (distance) C4'-P energy: -32.072
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -24.397
flat angles P-C4'-P energy: -20.258
tors. eta vs tors. theta energy: -28.492
Dist. restrs. and SS energy: 3.645 (S_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: 55
Temperature: 1.300000
Total energy: -297.911316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.911316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.795323 (E_RNA)
where:
Base-Base interactions energy: -168.999
where: short stacking energy: -97.463
Base-Backbone interact. energy: -0.827
local terms energy: -130.869876
where:
bonds (distance) C4'-P energy: -31.237
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -27.821
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -24.155
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -223.392463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.392463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.772756 (E_RNA)
where:
Base-Base interactions energy: -120.871
where: short stacking energy: -71.057
Base-Backbone interact. energy: 0.296
local terms energy: -106.197998
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -19.711
flat angles P-C4'-P energy: -20.324
tors. eta vs tors. theta energy: -11.386
Dist. restrs. and SS energy: 3.380 (S_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: -614.499342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.499342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.133772 (E_RNA)
where:
Base-Base interactions energy: -443.703
where: short stacking energy: -177.714
Base-Backbone interact. energy: 0.753
local terms energy: -173.184375
where:
bonds (distance) C4'-P energy: -35.242
bonds (distance) P-C4' energy: -33.705
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -21.543
tors. eta vs tors. theta energy: -51.218
Dist. restrs. and SS energy: 1.634 (S_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: 56
Temperature: 0.950000
Total energy: -549.006469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.006469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.006469 (E_RNA)
where:
Base-Base interactions energy: -360.368
where: short stacking energy: -166.567
Base-Backbone interact. energy: -0.260
local terms energy: -190.378948
where:
bonds (distance) C4'-P energy: -32.481
bonds (distance) P-C4' energy: -36.067
flat angles C4'-P-C4' energy: -38.586
flat angles P-C4'-P energy: -28.105
tors. eta vs tors. theta energy: -55.140
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -554.924740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.924740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.203071 (E_RNA)
where:
Base-Base interactions energy: -368.854
where: short stacking energy: -173.861
Base-Backbone interact. energy: -0.412
local terms energy: -186.936826
where:
bonds (distance) C4'-P energy: -31.252
bonds (distance) P-C4' energy: -33.324
flat angles C4'-P-C4' energy: -34.674
flat angles P-C4'-P energy: -30.946
tors. eta vs tors. theta energy: -56.740
Dist. restrs. and SS energy: 1.278 (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: 4
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -503.420752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.420752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.960329 (E_RNA)
where:
Base-Base interactions energy: -334.422
where: short stacking energy: -149.257
Base-Backbone interact. energy: -0.602
local terms energy: -170.936523
where:
bonds (distance) C4'-P energy: -31.125
bonds (distance) P-C4' energy: -37.496
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -24.628
tors. eta vs tors. theta energy: -46.553
Dist. restrs. and SS energy: 2.540 (S_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: -428.673260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.673260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.826109 (E_RNA)
where:
Base-Base interactions energy: -278.719
where: short stacking energy: -132.172
Base-Backbone interact. energy: -0.158
local terms energy: -151.949070
where:
bonds (distance) C4'-P energy: -30.333
bonds (distance) P-C4' energy: -34.399
flat angles C4'-P-C4' energy: -28.639
flat angles P-C4'-P energy: -18.872
tors. eta vs tors. theta energy: -39.706
Dist. restrs. and SS energy: 2.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -446.255237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.255237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.062037 (E_RNA)
where:
Base-Base interactions energy: -296.353
where: short stacking energy: -136.676
Base-Backbone interact. energy: 0.515
local terms energy: -153.131759
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -33.348
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -22.348
tors. eta vs tors. theta energy: -41.827
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -416.879749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.879749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.812329 (E_RNA)
where:
Base-Base interactions energy: -261.846
where: short stacking energy: -119.495
Base-Backbone interact. energy: -0.604
local terms energy: -157.362410
where:
bonds (distance) C4'-P energy: -27.376
bonds (distance) P-C4' energy: -39.698
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -17.123
tors. eta vs tors. theta energy: -39.140
Dist. restrs. and SS energy: 2.933 (S_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: 56
Temperature: 1.250000
Total energy: -394.231346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.231346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.215238 (E_RNA)
where:
Base-Base interactions energy: -248.069
where: short stacking energy: -106.332
Base-Backbone interact. energy: -0.971
local terms energy: -147.175290
where:
bonds (distance) C4'-P energy: -29.499
bonds (distance) P-C4' energy: -35.393
flat angles C4'-P-C4' energy: -38.727
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -27.721
Dist. restrs. and SS energy: 1.984 (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: 56
Temperature: 1.300000
Total energy: -326.726519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.726519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.828240 (E_RNA)
where:
Base-Base interactions energy: -204.354
where: short stacking energy: -101.082
Base-Backbone interact. energy: -1.037
local terms energy: -125.140837
where:
bonds (distance) C4'-P energy: -27.964
bonds (distance) P-C4' energy: -34.444
flat angles C4'-P-C4' energy: -21.184
flat angles P-C4'-P energy: -11.422
tors. eta vs tors. theta energy: -30.126
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -230.679844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.679844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.680915 (E_RNA)
where:
Base-Base interactions energy: -110.485
where: short stacking energy: -56.076
Base-Backbone interact. energy: -0.088
local terms energy: -122.107022
where:
bonds (distance) C4'-P energy: -24.634
bonds (distance) P-C4' energy: -31.139
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -18.001
tors. eta vs tors. theta energy: -18.207
Dist. restrs. and SS energy: 2.001 (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: 3
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -597.834463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.834463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.560289 (E_RNA)
where:
Base-Base interactions energy: -422.520
where: short stacking energy: -167.902
Base-Backbone interact. energy: 1.401
local terms energy: -178.682324
where:
bonds (distance) C4'-P energy: -34.801
bonds (distance) P-C4' energy: -36.972
flat angles C4'-P-C4' energy: -34.906
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -48.150
Dist. restrs. and SS energy: 1.726 (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: 6
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -577.386317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.386317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.919862 (E_RNA)
where:
Base-Base interactions energy: -387.353
where: short stacking energy: -162.194
Base-Backbone interact. energy: -0.151
local terms energy: -192.416030
where:
bonds (distance) C4'-P energy: -39.313
bonds (distance) P-C4' energy: -35.980
flat angles C4'-P-C4' energy: -33.230
flat angles P-C4'-P energy: -31.821
tors. eta vs tors. theta energy: -52.072
Dist. restrs. and SS energy: 2.534 (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: 57
Temperature: 1.000000
Total energy: -544.915210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.915210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.738499 (E_RNA)
where:
Base-Base interactions energy: -379.731
where: short stacking energy: -156.538
Base-Backbone interact. energy: -0.188
local terms energy: -166.818785
where:
bonds (distance) C4'-P energy: -33.951
bonds (distance) P-C4' energy: -34.891
flat angles C4'-P-C4' energy: -27.572
flat angles P-C4'-P energy: -27.569
tors. eta vs tors. theta energy: -42.836
Dist. restrs. and SS energy: 1.823 (S_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: 57
Temperature: 1.050000
Total energy: -458.191890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.191890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.553317 (E_RNA)
where:
Base-Base interactions energy: -283.132
where: short stacking energy: -133.963
Base-Backbone interact. energy: -0.341
local terms energy: -177.079769
where:
bonds (distance) C4'-P energy: -33.895
bonds (distance) P-C4' energy: -40.834
flat angles C4'-P-C4' energy: -35.907
flat angles P-C4'-P energy: -27.207
tors. eta vs tors. theta energy: -39.236
Dist. restrs. and SS energy: 2.361 (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: 4
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -511.635019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.635019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.881201 (E_RNA)
where:
Base-Base interactions energy: -345.164
where: short stacking energy: -156.338
Base-Backbone interact. energy: -0.318
local terms energy: -169.398842
where:
bonds (distance) C4'-P energy: -32.378
bonds (distance) P-C4' energy: -27.097
flat angles C4'-P-C4' energy: -36.030
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -49.370
Dist. restrs. and SS energy: 3.246 (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: 10
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -454.445813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.445813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.711398 (E_RNA)
where:
Base-Base interactions energy: -303.093
where: short stacking energy: -124.765
Base-Backbone interact. energy: 0.306
local terms energy: -156.265675
where:
bonds (distance) C4'-P energy: -28.066
bonds (distance) P-C4' energy: -29.999
flat angles C4'-P-C4' energy: -34.268
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -38.907
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -422.698993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.698993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.740618 (E_RNA)
where:
Base-Base interactions energy: -287.159
where: short stacking energy: -117.390
Base-Backbone interact. energy: -0.094
local terms energy: -137.487994
where:
bonds (distance) C4'-P energy: -19.469
bonds (distance) P-C4' energy: -33.334
flat angles C4'-P-C4' energy: -30.964
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -29.951
Dist. restrs. and SS energy: 2.042 (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: 9
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -358.921460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.921460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.510617 (E_RNA)
where:
Base-Base interactions energy: -218.206
where: short stacking energy: -101.277
Base-Backbone interact. energy: -0.432
local terms energy: -142.872827
where:
bonds (distance) C4'-P energy: -28.492
bonds (distance) P-C4' energy: -36.016
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -21.081
tors. eta vs tors. theta energy: -27.836
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -292.531507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.531507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.894709 (E_RNA)
where:
Base-Base interactions energy: -175.391
where: short stacking energy: -85.029
Base-Backbone interact. energy: 0.835
local terms energy: -121.420154
where:
bonds (distance) C4'-P energy: -25.839
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -31.400
flat angles P-C4'-P energy: -13.787
tors. eta vs tors. theta energy: -18.172
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -179.621087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.621087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.597323 (E_RNA)
where:
Base-Base interactions energy: -74.896
where: short stacking energy: -38.302
Base-Backbone interact. energy: -1.726
local terms energy: -108.975003
where:
bonds (distance) C4'-P energy: -31.766
bonds (distance) P-C4' energy: -29.005
flat angles C4'-P-C4' energy: -22.831
flat angles P-C4'-P energy: -24.883
tors. eta vs tors. theta energy: -0.490
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: 1, replica: 3
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -612.046450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.046450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.971821 (E_RNA)
where:
Base-Base interactions energy: -435.773
where: short stacking energy: -180.204
Base-Backbone interact. energy: -0.891
local terms energy: -176.307813
where:
bonds (distance) C4'-P energy: -33.472
bonds (distance) P-C4' energy: -27.693
flat angles C4'-P-C4' energy: -39.035
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -52.676
Dist. restrs. and SS energy: 0.925 (S_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: 58
Temperature: 0.950000
Total energy: -560.392327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.392327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.592338 (E_RNA)
where:
Base-Base interactions energy: -379.691
where: short stacking energy: -163.878
Base-Backbone interact. energy: -0.254
local terms energy: -181.647694
where:
bonds (distance) C4'-P energy: -34.908
bonds (distance) P-C4' energy: -33.192
flat angles C4'-P-C4' energy: -39.217
flat angles P-C4'-P energy: -26.974
tors. eta vs tors. theta energy: -47.358
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -530.921611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.921611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.906097 (E_RNA)
where:
Base-Base interactions energy: -362.905
where: short stacking energy: -165.424
Base-Backbone interact. energy: -0.051
local terms energy: -169.949577
where:
bonds (distance) C4'-P energy: -26.418
bonds (distance) P-C4' energy: -32.950
flat angles C4'-P-C4' energy: -36.127
flat angles P-C4'-P energy: -28.203
tors. eta vs tors. theta energy: -46.252
Dist. restrs. and SS energy: 1.984 (S_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: 58
Temperature: 1.050000
Total energy: -456.612815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.612815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.038185 (E_RNA)
where:
Base-Base interactions energy: -301.085
where: short stacking energy: -151.101
Base-Backbone interact. energy: -0.368
local terms energy: -157.585480
where:
bonds (distance) C4'-P energy: -30.468
bonds (distance) P-C4' energy: -33.797
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -46.458
Dist. restrs. and SS energy: 2.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -510.706550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.706550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.226178 (E_RNA)
where:
Base-Base interactions energy: -338.992
where: short stacking energy: -142.608
Base-Backbone interact. energy: -0.067
local terms energy: -173.167268
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -28.916
tors. eta vs tors. theta energy: -48.809
Dist. restrs. and SS energy: 1.520 (S_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: -431.545135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.545135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.170253 (E_RNA)
where:
Base-Base interactions energy: -276.865
where: short stacking energy: -136.947
Base-Backbone interact. energy: 0.382
local terms energy: -156.811516
where:
bonds (distance) C4'-P energy: -32.741
bonds (distance) P-C4' energy: -29.429
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -24.235
tors. eta vs tors. theta energy: -39.851
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -393.337537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.337537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.998483 (E_RNA)
where:
Base-Base interactions energy: -255.266
where: short stacking energy: -117.910
Base-Backbone interact. energy: 0.379
local terms energy: -140.110793
where:
bonds (distance) C4'-P energy: -32.053
bonds (distance) P-C4' energy: -26.048
flat angles C4'-P-C4' energy: -28.788
flat angles P-C4'-P energy: -24.181
tors. eta vs tors. theta energy: -29.040
Dist. restrs. and SS energy: 1.661 (S_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: 58
Temperature: 1.250000
Total energy: -350.739041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.739041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.472900 (E_RNA)
where:
Base-Base interactions energy: -222.646
where: short stacking energy: -116.766
Base-Backbone interact. energy: 0.396
local terms energy: -131.222508
where:
bonds (distance) C4'-P energy: -30.587
bonds (distance) P-C4' energy: -30.620
flat angles C4'-P-C4' energy: -27.613
flat angles P-C4'-P energy: -14.552
tors. eta vs tors. theta energy: -27.850
Dist. restrs. and SS energy: 2.734 (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: 8
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -268.614787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.614787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.117524 (E_RNA)
where:
Base-Base interactions energy: -153.932
where: short stacking energy: -71.571
Base-Backbone interact. energy: -0.180
local terms energy: -117.005330
where:
bonds (distance) C4'-P energy: -30.668
bonds (distance) P-C4' energy: -28.763
flat angles C4'-P-C4' energy: -24.239
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -21.659
Dist. restrs. and SS energy: 2.503 (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: 58
Temperature: 1.350000
Total energy: -206.534611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.534611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.664527 (E_RNA)
where:
Base-Base interactions energy: -114.086
where: short stacking energy: -64.342
Base-Backbone interact. energy: -1.212
local terms energy: -100.366245
where:
bonds (distance) C4'-P energy: -18.460
bonds (distance) P-C4' energy: -28.063
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -14.801
tors. eta vs tors. theta energy: -4.269
Dist. restrs. and SS energy: 9.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -594.886947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.886947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.606444 (E_RNA)
where:
Base-Base interactions energy: -422.419
where: short stacking energy: -175.653
Base-Backbone interact. energy: 2.436
local terms energy: -175.623071
where:
bonds (distance) C4'-P energy: -25.794
bonds (distance) P-C4' energy: -36.205
flat angles C4'-P-C4' energy: -36.488
flat angles P-C4'-P energy: -26.807
tors. eta vs tors. theta energy: -50.328
Dist. restrs. and SS energy: 0.719 (S_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: -582.844807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.844807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.338034 (E_RNA)
where:
Base-Base interactions energy: -390.657
where: short stacking energy: -170.037
Base-Backbone interact. energy: -0.570
local terms energy: -193.110448
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -35.935
flat angles C4'-P-C4' energy: -43.040
flat angles P-C4'-P energy: -31.179
tors. eta vs tors. theta energy: -54.391
Dist. restrs. and SS energy: 1.493 (S_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: 59
Temperature: 1.000000
Total energy: -538.958541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.958541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.013200 (E_RNA)
where:
Base-Base interactions energy: -357.356
where: short stacking energy: -169.563
Base-Backbone interact. energy: -0.107
local terms energy: -183.550264
where:
bonds (distance) C4'-P energy: -31.237
bonds (distance) P-C4' energy: -35.931
flat angles C4'-P-C4' energy: -31.472
flat angles P-C4'-P energy: -29.816
tors. eta vs tors. theta energy: -55.095
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -493.544605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.544605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.263852 (E_RNA)
where:
Base-Base interactions energy: -339.343
where: short stacking energy: -152.759
Base-Backbone interact. energy: -0.096
local terms energy: -157.824731
where:
bonds (distance) C4'-P energy: -37.977
bonds (distance) P-C4' energy: -26.296
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -21.129
tors. eta vs tors. theta energy: -44.576
Dist. restrs. and SS energy: 3.719 (S_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: 59
Temperature: 1.100000
Total energy: -470.759252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.759252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.679646 (E_RNA)
where:
Base-Base interactions energy: -308.787
where: short stacking energy: -144.246
Base-Backbone interact. energy: -0.147
local terms energy: -164.138886
where:
bonds (distance) C4'-P energy: -28.479
bonds (distance) P-C4' energy: -31.729
flat angles C4'-P-C4' energy: -35.694
flat angles P-C4'-P energy: -28.334
tors. eta vs tors. theta energy: -39.903
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -391.146588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.146588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.198935 (E_RNA)
where:
Base-Base interactions energy: -246.361
where: short stacking energy: -111.610
Base-Backbone interact. energy: 0.163
local terms energy: -148.001157
where:
bonds (distance) C4'-P energy: -35.877
bonds (distance) P-C4' energy: -31.888
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -28.058
Dist. restrs. and SS energy: 3.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -452.215338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.215338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.724626 (E_RNA)
where:
Base-Base interactions energy: -304.984
where: short stacking energy: -145.784
Base-Backbone interact. energy: -0.125
local terms energy: -149.615606
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -28.298
flat angles C4'-P-C4' energy: -27.570
flat angles P-C4'-P energy: -23.157
tors. eta vs tors. theta energy: -41.998
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -351.123900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.123900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.938962 (E_RNA)
where:
Base-Base interactions energy: -224.965
where: short stacking energy: -107.636
Base-Backbone interact. energy: -1.790
local terms energy: -126.184293
where:
bonds (distance) C4'-P energy: -24.185
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -21.242
tors. eta vs tors. theta energy: -29.419
Dist. restrs. and SS energy: 1.815 (S_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: 59
Temperature: 1.300000
Total energy: -280.111129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.111129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.907748 (E_RNA)
where:
Base-Base interactions energy: -154.184
where: short stacking energy: -83.633
Base-Backbone interact. energy: -0.638
local terms energy: -128.085513
where:
bonds (distance) C4'-P energy: -28.405
bonds (distance) P-C4' energy: -35.009
flat angles C4'-P-C4' energy: -26.398
flat angles P-C4'-P energy: -25.870
tors. eta vs tors. theta energy: -12.403
Dist. restrs. and SS energy: 2.797 (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: 59
Temperature: 1.350000
Total energy: -246.257926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.257926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.078716 (E_RNA)
where:
Base-Base interactions energy: -132.788
where: short stacking energy: -73.074
Base-Backbone interact. energy: -0.275
local terms energy: -116.033640
where:
bonds (distance) C4'-P energy: -21.815
bonds (distance) P-C4' energy: -29.824
flat angles C4'-P-C4' energy: -26.196
flat angles P-C4'-P energy: -17.324
tors. eta vs tors. theta energy: -20.875
Dist. restrs. and SS energy: 2.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -598.264509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.264509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.227578 (E_RNA)
where:
Base-Base interactions energy: -417.515
where: short stacking energy: -166.966
Base-Backbone interact. energy: -0.565
local terms energy: -181.147373
where:
bonds (distance) C4'-P energy: -33.705
bonds (distance) P-C4' energy: -38.164
flat angles C4'-P-C4' energy: -37.289
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -51.295
Dist. restrs. and SS energy: 0.963 (S_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: -567.033853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.033853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.247672 (E_RNA)
where:
Base-Base interactions energy: -390.669
where: short stacking energy: -179.531
Base-Backbone interact. energy: -0.128
local terms energy: -179.451149
where:
bonds (distance) C4'-P energy: -38.497
bonds (distance) P-C4' energy: -30.115
flat angles C4'-P-C4' energy: -40.139
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -50.709
Dist. restrs. and SS energy: 3.214 (S_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: 60
Temperature: 1.000000
Total energy: -547.412310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.412310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.500272 (E_RNA)
where:
Base-Base interactions energy: -373.546
where: short stacking energy: -167.536
Base-Backbone interact. energy: -0.541
local terms energy: -176.413303
where:
bonds (distance) C4'-P energy: -29.082
bonds (distance) P-C4' energy: -33.945
flat angles C4'-P-C4' energy: -35.111
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -54.236
Dist. restrs. and SS energy: 3.088 (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: 4
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -499.647119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.647119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.354865 (E_RNA)
where:
Base-Base interactions energy: -323.025
where: short stacking energy: -140.755
Base-Backbone interact. energy: -0.878
local terms energy: -177.451183
where:
bonds (distance) C4'-P energy: -32.396
bonds (distance) P-C4' energy: -34.684
flat angles C4'-P-C4' energy: -36.277
flat angles P-C4'-P energy: -25.143
tors. eta vs tors. theta energy: -48.951
Dist. restrs. and SS energy: 1.708 (S_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: 60
Temperature: 1.100000
Total energy: -467.975372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.975372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.181212 (E_RNA)
where:
Base-Base interactions energy: -308.185
where: short stacking energy: -139.344
Base-Backbone interact. energy: -0.222
local terms energy: -162.774702
where:
bonds (distance) C4'-P energy: -32.705
bonds (distance) P-C4' energy: -30.886
flat angles C4'-P-C4' energy: -35.250
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -43.241
Dist. restrs. and SS energy: 3.206 (S_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: 60
Temperature: 1.150000
Total energy: -416.146133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.146133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.111073 (E_RNA)
where:
Base-Base interactions energy: -278.440
where: short stacking energy: -121.944
Base-Backbone interact. energy: -0.464
local terms energy: -139.206650
where:
bonds (distance) C4'-P energy: -34.536
bonds (distance) P-C4' energy: -17.495
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -35.136
Dist. restrs. and SS energy: 1.965 (S_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: 60
Temperature: 1.200000
Total energy: -444.635135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.635135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.237572 (E_RNA)
where:
Base-Base interactions energy: -295.394
where: short stacking energy: -140.794
Base-Backbone interact. energy: -0.135
local terms energy: -150.709227
where:
bonds (distance) C4'-P energy: -33.398
bonds (distance) P-C4' energy: -25.151
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -17.680
tors. eta vs tors. theta energy: -41.679
Dist. restrs. and SS energy: 1.602 (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: 60
Temperature: 1.250000
Total energy: -346.847350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.847350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.075940 (E_RNA)
where:
Base-Base interactions energy: -223.322
where: short stacking energy: -93.081
Base-Backbone interact. energy: -0.411
local terms energy: -125.342874
where:
bonds (distance) C4'-P energy: -32.562
bonds (distance) P-C4' energy: -21.699
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -19.528
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -256.270402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.270402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.689841 (E_RNA)
where:
Base-Base interactions energy: -151.259
where: short stacking energy: -54.705
Base-Backbone interact. energy: -0.635
local terms energy: -105.795752
where:
bonds (distance) C4'-P energy: -29.720
bonds (distance) P-C4' energy: -26.082
flat angles C4'-P-C4' energy: -27.518
flat angles P-C4'-P energy: -18.160
tors. eta vs tors. theta energy: -4.315
Dist. restrs. and SS energy: 1.419 (S_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: 60
Temperature: 1.350000
Total energy: -229.699476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.699476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.797121 (E_RNA)
where:
Base-Base interactions energy: -113.502
where: short stacking energy: -53.135
Base-Backbone interact. energy: -0.400
local terms energy: -118.894825
where:
bonds (distance) C4'-P energy: -34.449
bonds (distance) P-C4' energy: -33.040
flat angles C4'-P-C4' energy: -31.773
flat angles P-C4'-P energy: -14.541
tors. eta vs tors. theta energy: -5.092
Dist. restrs. and SS energy: 3.098 (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: 61
Temperature: 0.900000
Total energy: -607.925319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.925319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.090575 (E_RNA)
where:
Base-Base interactions energy: -433.582
where: short stacking energy: -178.640
Base-Backbone interact. energy: 0.380
local terms energy: -177.132190
where:
bonds (distance) C4'-P energy: -34.903
bonds (distance) P-C4' energy: -31.699
flat angles C4'-P-C4' energy: -38.615
flat angles P-C4'-P energy: -21.862
tors. eta vs tors. theta energy: -50.053
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -573.553068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.553068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.418892 (E_RNA)
where:
Base-Base interactions energy: -394.170
where: short stacking energy: -164.975
Base-Backbone interact. energy: -0.243
local terms energy: -181.005736
where:
bonds (distance) C4'-P energy: -30.041
bonds (distance) P-C4' energy: -36.205
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -28.254
tors. eta vs tors. theta energy: -55.956
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -550.670449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.670449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.984901 (E_RNA)
where:
Base-Base interactions energy: -367.654
where: short stacking energy: -165.421
Base-Backbone interact. energy: -0.006
local terms energy: -185.325484
where:
bonds (distance) C4'-P energy: -34.102
bonds (distance) P-C4' energy: -36.430
flat angles C4'-P-C4' energy: -38.785
flat angles P-C4'-P energy: -24.229
tors. eta vs tors. theta energy: -51.780
Dist. restrs. and SS energy: 2.314 (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: 4
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -513.953979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.953979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.459487 (E_RNA)
where:
Base-Base interactions energy: -344.434
where: short stacking energy: -167.840
Base-Backbone interact. energy: 4.511
local terms energy: -175.536193
where:
bonds (distance) C4'-P energy: -31.169
bonds (distance) P-C4' energy: -31.169
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -27.283
tors. eta vs tors. theta energy: -54.243
Dist. restrs. and SS energy: 1.506 (S_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: 61
Temperature: 1.100000
Total energy: -487.148812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.148812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.037933 (E_RNA)
where:
Base-Base interactions energy: -327.419
where: short stacking energy: -142.548
Base-Backbone interact. energy: 0.451
local terms energy: -163.069482
where:
bonds (distance) C4'-P energy: -36.429
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -44.346
Dist. restrs. and SS energy: 2.889 (S_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: 61
Temperature: 1.150000
Total energy: -452.922005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.922005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.468651 (E_RNA)
where:
Base-Base interactions energy: -306.128
where: short stacking energy: -135.076
Base-Backbone interact. energy: -0.523
local terms energy: -148.817703
where:
bonds (distance) C4'-P energy: -28.256
bonds (distance) P-C4' energy: -35.310
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -34.972
Dist. restrs. and SS energy: 2.547 (S_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: 61
Temperature: 1.200000
Total energy: -419.719781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.719781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.083706 (E_RNA)
where:
Base-Base interactions energy: -277.313
where: short stacking energy: -123.274
Base-Backbone interact. energy: 0.618
local terms energy: -144.389255
where:
bonds (distance) C4'-P energy: -24.913
bonds (distance) P-C4' energy: -35.307
flat angles C4'-P-C4' energy: -32.633
flat angles P-C4'-P energy: -16.983
tors. eta vs tors. theta energy: -34.553
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -280.114498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.114498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.936390 (E_RNA)
where:
Base-Base interactions energy: -170.800
where: short stacking energy: -86.266
Base-Backbone interact. energy: -1.834
local terms energy: -110.302577
where:
bonds (distance) C4'-P energy: -24.386
bonds (distance) P-C4' energy: -21.494
flat angles C4'-P-C4' energy: -26.168
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -18.179
Dist. restrs. and SS energy: 2.822 (S_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: 61
Temperature: 1.300000
Total energy: -340.637229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.637229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.723572 (E_RNA)
where:
Base-Base interactions energy: -218.049
where: short stacking energy: -103.676
Base-Backbone interact. energy: -0.258
local terms energy: -123.416016
where:
bonds (distance) C4'-P energy: -24.063
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -10.782
tors. eta vs tors. theta energy: -28.342
Dist. restrs. and SS energy: 1.086 (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: 5
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -244.291378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.291378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.419325 (E_RNA)
where:
Base-Base interactions energy: -144.351
where: short stacking energy: -74.565
Base-Backbone interact. energy: -1.070
local terms energy: -101.999162
where:
bonds (distance) C4'-P energy: -27.649
bonds (distance) P-C4' energy: -33.150
flat angles C4'-P-C4' energy: -20.560
flat angles P-C4'-P energy: -8.507
tors. eta vs tors. theta energy: -12.133
Dist. restrs. and SS energy: 3.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -600.846209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.846209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.673056 (E_RNA)
where:
Base-Base interactions energy: -423.208
where: short stacking energy: -163.034
Base-Backbone interact. energy: 1.320
local terms energy: -182.000993
where:
bonds (distance) C4'-P energy: -36.239
bonds (distance) P-C4' energy: -38.328
flat angles C4'-P-C4' energy: -32.121
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -52.603
Dist. restrs. and SS energy: 2.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -588.130507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.130507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.108428 (E_RNA)
where:
Base-Base interactions energy: -396.244
where: short stacking energy: -177.345
Base-Backbone interact. energy: -0.097
local terms energy: -193.767481
where:
bonds (distance) C4'-P energy: -37.266
bonds (distance) P-C4' energy: -36.988
flat angles C4'-P-C4' energy: -36.080
flat angles P-C4'-P energy: -28.788
tors. eta vs tors. theta energy: -54.645
Dist. restrs. and SS energy: 1.978 (S_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: -547.545000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.545000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.815400 (E_RNA)
where:
Base-Base interactions energy: -364.548
where: short stacking energy: -159.539
Base-Backbone interact. energy: -0.219
local terms energy: -185.048489
where:
bonds (distance) C4'-P energy: -32.438
bonds (distance) P-C4' energy: -37.621
flat angles C4'-P-C4' energy: -37.891
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -53.153
Dist. restrs. and SS energy: 2.270 (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: 4
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -489.090109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.090109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.557020 (E_RNA)
where:
Base-Base interactions energy: -329.607
where: short stacking energy: -149.558
Base-Backbone interact. energy: -0.981
local terms energy: -159.969602
where:
bonds (distance) C4'-P energy: -21.516
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -35.175
flat angles P-C4'-P energy: -26.831
tors. eta vs tors. theta energy: -47.613
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -523.802142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.802142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.134780 (E_RNA)
where:
Base-Base interactions energy: -362.869
where: short stacking energy: -160.901
Base-Backbone interact. energy: 0.936
local terms energy: -163.201311
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -31.458
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -25.868
tors. eta vs tors. theta energy: -48.747
Dist. restrs. and SS energy: 1.333 (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: 2
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -426.780627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.780627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.197849 (E_RNA)
where:
Base-Base interactions energy: -273.844
where: short stacking energy: -126.101
Base-Backbone interact. energy: -0.418
local terms energy: -154.936163
where:
bonds (distance) C4'-P energy: -32.115
bonds (distance) P-C4' energy: -31.848
flat angles C4'-P-C4' energy: -35.760
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -34.944
Dist. restrs. and SS energy: 2.417 (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: 10
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -428.194975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.194975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.962186 (E_RNA)
where:
Base-Base interactions energy: -296.825
where: short stacking energy: -126.825
Base-Backbone interact. energy: -0.773
local terms energy: -132.364217
where:
bonds (distance) C4'-P energy: -15.033
bonds (distance) P-C4' energy: -31.168
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -15.626
tors. eta vs tors. theta energy: -38.400
Dist. restrs. and SS energy: 1.767 (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: 8
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -276.511249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.511249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.668968 (E_RNA)
where:
Base-Base interactions energy: -153.087
where: short stacking energy: -68.830
Base-Backbone interact. energy: 1.792
local terms energy: -127.374224
where:
bonds (distance) C4'-P energy: -26.301
bonds (distance) P-C4' energy: -38.589
flat angles C4'-P-C4' energy: -23.970
flat angles P-C4'-P energy: -25.213
tors. eta vs tors. theta energy: -13.301
Dist. restrs. and SS energy: 2.158 (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: 9
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -351.525109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.525109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.726623 (E_RNA)
where:
Base-Base interactions energy: -225.226
where: short stacking energy: -108.042
Base-Backbone interact. energy: 1.610
local terms energy: -131.109812
where:
bonds (distance) C4'-P energy: -30.306
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -11.451
tors. eta vs tors. theta energy: -30.455
Dist. restrs. and SS energy: 3.202 (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: 5
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -232.962685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.962685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.298250 (E_RNA)
where:
Base-Base interactions energy: -124.391
where: short stacking energy: -68.119
Base-Backbone interact. energy: -0.243
local terms energy: -110.664736
where:
bonds (distance) C4'-P energy: -28.164
bonds (distance) P-C4' energy: -23.681
flat angles C4'-P-C4' energy: -27.927
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -11.369
Dist. restrs. and SS energy: 2.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -605.508893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.508893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.668117 (E_RNA)
where:
Base-Base interactions energy: -432.756
where: short stacking energy: -163.909
Base-Backbone interact. energy: -0.283
local terms energy: -177.031976
where:
bonds (distance) C4'-P energy: -34.019
bonds (distance) P-C4' energy: -35.787
flat angles C4'-P-C4' energy: -36.819
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -47.756
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -579.775739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.775739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.951905 (E_RNA)
where:
Base-Base interactions energy: -399.866
where: short stacking energy: -169.924
Base-Backbone interact. energy: -0.055
local terms energy: -182.030508
where:
bonds (distance) C4'-P energy: -32.053
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -41.532
flat angles P-C4'-P energy: -26.255
tors. eta vs tors. theta energy: -56.666
Dist. restrs. and SS energy: 2.176 (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: 6
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -558.072547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.072547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.690651 (E_RNA)
where:
Base-Base interactions energy: -377.769
where: short stacking energy: -170.948
Base-Backbone interact. energy: -0.006
local terms energy: -181.915076
where:
bonds (distance) C4'-P energy: -32.338
bonds (distance) P-C4' energy: -25.705
flat angles C4'-P-C4' energy: -41.410
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -59.133
Dist. restrs. and SS energy: 1.618 (S_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: 63
Temperature: 1.050000
Total energy: -555.732322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.732322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.697408 (E_RNA)
where:
Base-Base interactions energy: -371.746
where: short stacking energy: -165.411
Base-Backbone interact. energy: -0.554
local terms energy: -185.397078
where:
bonds (distance) C4'-P energy: -38.282
bonds (distance) P-C4' energy: -33.440
flat angles C4'-P-C4' energy: -38.245
flat angles P-C4'-P energy: -20.713
tors. eta vs tors. theta energy: -54.716
Dist. restrs. and SS energy: 1.965 (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: 4
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -497.001054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.001054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.439426 (E_RNA)
where:
Base-Base interactions energy: -346.371
where: short stacking energy: -148.453
Base-Backbone interact. energy: -0.163
local terms energy: -152.906040
where:
bonds (distance) C4'-P energy: -22.772
bonds (distance) P-C4' energy: -32.116
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -46.946
Dist. restrs. and SS energy: 2.438 (S_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: -433.929103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.929103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.753501 (E_RNA)
where:
Base-Base interactions energy: -289.349
where: short stacking energy: -128.645
Base-Backbone interact. energy: -0.944
local terms energy: -145.460825
where:
bonds (distance) C4'-P energy: -34.298
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -16.594
tors. eta vs tors. theta energy: -30.771
Dist. restrs. and SS energy: 1.824 (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: 63
Temperature: 1.200000
Total energy: -397.482363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.482363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.279833 (E_RNA)
where:
Base-Base interactions energy: -260.267
where: short stacking energy: -120.583
Base-Backbone interact. energy: -0.269
local terms energy: -139.107673
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -27.199
flat angles C4'-P-C4' energy: -28.298
flat angles P-C4'-P energy: -13.082
tors. eta vs tors. theta energy: -40.133
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -366.878008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.878008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.924074 (E_RNA)
where:
Base-Base interactions energy: -253.046
where: short stacking energy: -105.505
Base-Backbone interact. energy: -0.075
local terms energy: -117.802804
where:
bonds (distance) C4'-P energy: -21.785
bonds (distance) P-C4' energy: -27.667
flat angles C4'-P-C4' energy: -28.469
flat angles P-C4'-P energy: -14.353
tors. eta vs tors. theta energy: -25.529
Dist. restrs. and SS energy: 4.046 (S_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: 63
Temperature: 1.300000
Total energy: -299.382210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.382210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.694947 (E_RNA)
where:
Base-Base interactions energy: -188.168
where: short stacking energy: -85.257
Base-Backbone interact. energy: 0.707
local terms energy: -113.523310
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -24.943
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -22.205
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -202.686562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.686562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.383372 (E_RNA)
where:
Base-Base interactions energy: -115.386
where: short stacking energy: -53.177
Base-Backbone interact. energy: 1.184
local terms energy: -93.181782
where:
bonds (distance) C4'-P energy: -23.895
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -20.529
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -8.157
Dist. restrs. and SS energy: 4.697 (S_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: -594.641533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.641533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.746197 (E_RNA)
where:
Base-Base interactions energy: -422.186
where: short stacking energy: -169.583
Base-Backbone interact. energy: -0.984
local terms energy: -173.576498
where:
bonds (distance) C4'-P energy: -33.285
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -38.648
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -49.456
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -568.681414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.681414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.369600 (E_RNA)
where:
Base-Base interactions energy: -393.578
where: short stacking energy: -179.352
Base-Backbone interact. energy: -0.017
local terms energy: -177.775095
where:
bonds (distance) C4'-P energy: -33.962
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -55.935
Dist. restrs. and SS energy: 2.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -547.693395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.693395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.339885 (E_RNA)
where:
Base-Base interactions energy: -378.581
where: short stacking energy: -162.515
Base-Backbone interact. energy: -0.045
local terms energy: -170.714390
where:
bonds (distance) C4'-P energy: -30.532
bonds (distance) P-C4' energy: -21.951
flat angles C4'-P-C4' energy: -32.573
flat angles P-C4'-P energy: -30.498
tors. eta vs tors. theta energy: -55.160
Dist. restrs. and SS energy: 1.646 (S_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: 64
Temperature: 1.050000
Total energy: -565.113349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.113349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.107782 (E_RNA)
where:
Base-Base interactions energy: -386.529
where: short stacking energy: -169.131
Base-Backbone interact. energy: 1.662
local terms energy: -182.240709
where:
bonds (distance) C4'-P energy: -29.568
bonds (distance) P-C4' energy: -35.918
flat angles C4'-P-C4' energy: -40.476
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -53.408
Dist. restrs. and SS energy: 1.994 (S_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: 64
Temperature: 1.100000
Total energy: -480.364279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.364279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.794840 (E_RNA)
where:
Base-Base interactions energy: -333.732
where: short stacking energy: -143.645
Base-Backbone interact. energy: -0.267
local terms energy: -148.796131
where:
bonds (distance) C4'-P energy: -22.024
bonds (distance) P-C4' energy: -25.617
flat angles C4'-P-C4' energy: -38.818
flat angles P-C4'-P energy: -19.145
tors. eta vs tors. theta energy: -43.191
Dist. restrs. and SS energy: 2.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -387.415080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.415080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.368310 (E_RNA)
where:
Base-Base interactions energy: -240.631
where: short stacking energy: -107.418
Base-Backbone interact. energy: -0.328
local terms energy: -148.409717
where:
bonds (distance) C4'-P energy: -29.988
bonds (distance) P-C4' energy: -36.579
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -27.718
tors. eta vs tors. theta energy: -23.779
Dist. restrs. and SS energy: 1.953 (S_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: 64
Temperature: 1.200000
Total energy: -389.855362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.855362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.997701 (E_RNA)
where:
Base-Base interactions energy: -242.484
where: short stacking energy: -112.846
Base-Backbone interact. energy: -0.189
local terms energy: -149.324869
where:
bonds (distance) C4'-P energy: -34.387
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -35.484
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -29.077
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -315.351471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.351471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.836805 (E_RNA)
where:
Base-Base interactions energy: -195.744
where: short stacking energy: -90.830
Base-Backbone interact. energy: -0.152
local terms energy: -123.940445
where:
bonds (distance) C4'-P energy: -26.755
bonds (distance) P-C4' energy: -24.957
flat angles C4'-P-C4' energy: -30.199
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -21.757
Dist. restrs. and SS energy: 4.485 (S_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: 64
Temperature: 1.300000
Total energy: -297.661330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.661330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.392274 (E_RNA)
where:
Base-Base interactions energy: -178.570
where: short stacking energy: -81.835
Base-Backbone interact. energy: -0.471
local terms energy: -120.351329
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -29.861
flat angles C4'-P-C4' energy: -27.674
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -14.679
Dist. restrs. and SS energy: 1.731 (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: 5
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -211.392438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.392438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.823218 (E_RNA)
where:
Base-Base interactions energy: -129.084
where: short stacking energy: -44.557
Base-Backbone interact. energy: -0.527
local terms energy: -87.212841
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -32.550
flat angles C4'-P-C4' energy: -12.673
flat angles P-C4'-P energy: -21.040
tors. eta vs tors. theta energy: -2.372
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: 1, replica: 3
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -588.928015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.928015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.657599 (E_RNA)
where:
Base-Base interactions energy: -428.403
where: short stacking energy: -172.023
Base-Backbone interact. energy: -0.230
local terms energy: -162.024816
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -33.690
flat angles C4'-P-C4' energy: -34.436
flat angles P-C4'-P energy: -15.503
tors. eta vs tors. theta energy: -47.295
Dist. restrs. and SS energy: 1.730 (S_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: 65
Temperature: 0.950000
Total energy: -581.460372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.460372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.197139 (E_RNA)
where:
Base-Base interactions energy: -396.649
where: short stacking energy: -182.545
Base-Backbone interact. energy: -0.288
local terms energy: -187.259616
where:
bonds (distance) C4'-P energy: -31.393
bonds (distance) P-C4' energy: -40.570
flat angles C4'-P-C4' energy: -36.702
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -53.371
Dist. restrs. and SS energy: 2.737 (S_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: 65
Temperature: 1.000000
Total energy: -530.172206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.172206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.428175 (E_RNA)
where:
Base-Base interactions energy: -381.821
where: short stacking energy: -164.019
Base-Backbone interact. energy: -0.418
local terms energy: -151.189642
where:
bonds (distance) C4'-P energy: -21.425
bonds (distance) P-C4' energy: -35.655
flat angles C4'-P-C4' energy: -25.907
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -45.830
Dist. restrs. and SS energy: 3.256 (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: 1
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -538.675243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.675243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.670187 (E_RNA)
where:
Base-Base interactions energy: -365.870
where: short stacking energy: -160.400
Base-Backbone interact. energy: -0.753
local terms energy: -174.047839
where:
bonds (distance) C4'-P energy: -32.001
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -36.115
flat angles P-C4'-P energy: -30.649
tors. eta vs tors. theta energy: -47.989
Dist. restrs. and SS energy: 1.995 (S_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: 65
Temperature: 1.100000
Total energy: -511.950402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.950402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.617471 (E_RNA)
where:
Base-Base interactions energy: -355.651
where: short stacking energy: -151.173
Base-Backbone interact. energy: -0.136
local terms energy: -158.831045
where:
bonds (distance) C4'-P energy: -28.428
bonds (distance) P-C4' energy: -32.191
flat angles C4'-P-C4' energy: -34.799
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -41.577
Dist. restrs. and SS energy: 2.667 (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: 65
Temperature: 1.150000
Total energy: -402.839877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.839877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.865654 (E_RNA)
where:
Base-Base interactions energy: -258.863
where: short stacking energy: -117.134
Base-Backbone interact. energy: -0.549
local terms energy: -145.453807
where:
bonds (distance) C4'-P energy: -25.069
bonds (distance) P-C4' energy: -37.395
flat angles C4'-P-C4' energy: -32.362
flat angles P-C4'-P energy: -18.636
tors. eta vs tors. theta energy: -31.992
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -382.370033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.370033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.224271 (E_RNA)
where:
Base-Base interactions energy: -243.028
where: short stacking energy: -105.427
Base-Backbone interact. energy: -1.069
local terms energy: -141.126805
where:
bonds (distance) C4'-P energy: -31.222
bonds (distance) P-C4' energy: -32.558
flat angles C4'-P-C4' energy: -32.187
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -22.133
Dist. restrs. and SS energy: 2.854 (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: 8
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -302.088118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.088118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.024022 (E_RNA)
where:
Base-Base interactions energy: -171.773
where: short stacking energy: -87.660
Base-Backbone interact. energy: -1.113
local terms energy: -132.138209
where:
bonds (distance) C4'-P energy: -29.605
bonds (distance) P-C4' energy: -32.776
flat angles C4'-P-C4' energy: -34.547
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -14.578
Dist. restrs. and SS energy: 2.936 (S_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: -263.970970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.970970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.423457 (E_RNA)
where:
Base-Base interactions energy: -171.542
where: short stacking energy: -78.846
Base-Backbone interact. energy: -0.233
local terms energy: -98.649100
where:
bonds (distance) C4'-P energy: -21.963
bonds (distance) P-C4' energy: -22.859
flat angles C4'-P-C4' energy: -28.797
flat angles P-C4'-P energy: -11.082
tors. eta vs tors. theta energy: -13.949
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: 10, replica: 5
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -257.205454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.205454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.437947 (E_RNA)
where:
Base-Base interactions energy: -141.475
where: short stacking energy: -71.660
Base-Backbone interact. energy: -1.549
local terms energy: -115.414258
where:
bonds (distance) C4'-P energy: -22.934
bonds (distance) P-C4' energy: -33.642
flat angles C4'-P-C4' energy: -31.460
flat angles P-C4'-P energy: -16.613
tors. eta vs tors. theta energy: -10.765
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -590.746136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.746136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.177302 (E_RNA)
where:
Base-Base interactions energy: -421.565
where: short stacking energy: -167.736
Base-Backbone interact. energy: -1.035
local terms energy: -170.161928
where:
bonds (distance) C4'-P energy: -32.106
bonds (distance) P-C4' energy: -35.207
flat angles C4'-P-C4' energy: -34.828
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -43.357
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -579.391718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.391718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.973944 (E_RNA)
where:
Base-Base interactions energy: -401.933
where: short stacking energy: -179.065
Base-Backbone interact. energy: -0.287
local terms energy: -178.754191
where:
bonds (distance) C4'-P energy: -26.813
bonds (distance) P-C4' energy: -33.244
flat angles C4'-P-C4' energy: -33.860
flat angles P-C4'-P energy: -28.018
tors. eta vs tors. theta energy: -56.819
Dist. restrs. and SS energy: 1.582 (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: 1
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -564.221159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.221159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.673633 (E_RNA)
where:
Base-Base interactions energy: -384.885
where: short stacking energy: -168.008
Base-Backbone interact. energy: -0.126
local terms energy: -180.662603
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -34.369
flat angles C4'-P-C4' energy: -37.369
flat angles P-C4'-P energy: -30.529
tors. eta vs tors. theta energy: -52.423
Dist. restrs. and SS energy: 1.452 (S_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: -498.094177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.094177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.400010 (E_RNA)
where:
Base-Base interactions energy: -333.965
where: short stacking energy: -137.779
Base-Backbone interact. energy: -0.215
local terms energy: -166.219383
where:
bonds (distance) C4'-P energy: -29.563
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -38.428
flat angles P-C4'-P energy: -23.517
tors. eta vs tors. theta energy: -44.088
Dist. restrs. and SS energy: 2.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -504.443216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.443216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.902785 (E_RNA)
where:
Base-Base interactions energy: -346.354
where: short stacking energy: -156.354
Base-Backbone interact. energy: -0.432
local terms energy: -160.117302
where:
bonds (distance) C4'-P energy: -26.746
bonds (distance) P-C4' energy: -35.122
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -16.292
tors. eta vs tors. theta energy: -50.623
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -419.196991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.196991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.746975 (E_RNA)
where:
Base-Base interactions energy: -271.287
where: short stacking energy: -121.569
Base-Backbone interact. energy: -0.648
local terms energy: -149.450093
where:
bonds (distance) C4'-P energy: -29.843
bonds (distance) P-C4' energy: -34.755
flat angles C4'-P-C4' energy: -28.047
flat angles P-C4'-P energy: -26.915
tors. eta vs tors. theta energy: -29.890
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -413.481412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.481412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.691659 (E_RNA)
where:
Base-Base interactions energy: -282.603
where: short stacking energy: -120.524
Base-Backbone interact. energy: -0.346
local terms energy: -132.742830
where:
bonds (distance) C4'-P energy: -23.563
bonds (distance) P-C4' energy: -29.052
flat angles C4'-P-C4' energy: -27.914
flat angles P-C4'-P energy: -25.187
tors. eta vs tors. theta energy: -27.027
Dist. restrs. and SS energy: 2.210 (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: 8
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -299.988552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.988552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.492338 (E_RNA)
where:
Base-Base interactions energy: -179.106
where: short stacking energy: -90.055
Base-Backbone interact. energy: -0.389
local terms energy: -123.997782
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -29.060
flat angles P-C4'-P energy: -19.369
tors. eta vs tors. theta energy: -22.734
Dist. restrs. and SS energy: 3.504 (S_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: 66
Temperature: 1.300000
Total energy: -292.325778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.325778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.809464 (E_RNA)
where:
Base-Base interactions energy: -172.102
where: short stacking energy: -79.917
Base-Backbone interact. energy: -0.288
local terms energy: -122.420031
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -37.781
flat angles C4'-P-C4' energy: -30.621
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -8.933
Dist. restrs. and SS energy: 2.484 (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: 9
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -235.782603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.782603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.317197 (E_RNA)
where:
Base-Base interactions energy: -135.282
where: short stacking energy: -63.861
Base-Backbone interact. energy: -0.929
local terms energy: -109.106284
where:
bonds (distance) C4'-P energy: -30.534
bonds (distance) P-C4' energy: -21.989
flat angles C4'-P-C4' energy: -23.251
flat angles P-C4'-P energy: -16.585
tors. eta vs tors. theta energy: -16.747
Dist. restrs. and SS energy: 9.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -591.551705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.551705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.311949 (E_RNA)
where:
Base-Base interactions energy: -419.629
where: short stacking energy: -167.005
Base-Backbone interact. energy: -0.531
local terms energy: -173.710761
where:
bonds (distance) C4'-P energy: -31.833
bonds (distance) P-C4' energy: -33.632
flat angles C4'-P-C4' energy: -36.050
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -49.428
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -591.824186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.824186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.544766 (E_RNA)
where:
Base-Base interactions energy: -398.176
where: short stacking energy: -178.154
Base-Backbone interact. energy: -0.095
local terms energy: -196.274032
where:
bonds (distance) C4'-P energy: -39.483
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -36.621
flat angles P-C4'-P energy: -27.325
tors. eta vs tors. theta energy: -58.708
Dist. restrs. and SS energy: 2.721 (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: 1
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -564.429962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.429962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.825578 (E_RNA)
where:
Base-Base interactions energy: -382.555
where: short stacking energy: -171.491
Base-Backbone interact. energy: -0.080
local terms energy: -183.190890
where:
bonds (distance) C4'-P energy: -33.134
bonds (distance) P-C4' energy: -29.561
flat angles C4'-P-C4' energy: -37.967
flat angles P-C4'-P energy: -25.593
tors. eta vs tors. theta energy: -56.936
Dist. restrs. and SS energy: 1.396 (S_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: 67
Temperature: 1.050000
Total energy: -530.659173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.659173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.549852 (E_RNA)
where:
Base-Base interactions energy: -364.862
where: short stacking energy: -154.903
Base-Backbone interact. energy: -0.009
local terms energy: -167.678357
where:
bonds (distance) C4'-P energy: -31.265
bonds (distance) P-C4' energy: -33.436
flat angles C4'-P-C4' energy: -33.575
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -46.554
Dist. restrs. and SS energy: 1.891 (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: 6
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -509.112085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.112085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.043143 (E_RNA)
where:
Base-Base interactions energy: -336.688
where: short stacking energy: -151.865
Base-Backbone interact. energy: -0.970
local terms energy: -174.385585
where:
bonds (distance) C4'-P energy: -28.376
bonds (distance) P-C4' energy: -35.226
flat angles C4'-P-C4' energy: -37.107
flat angles P-C4'-P energy: -28.646
tors. eta vs tors. theta energy: -45.031
Dist. restrs. and SS energy: 2.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -405.396969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.396969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.730622 (E_RNA)
where:
Base-Base interactions energy: -288.513
where: short stacking energy: -118.277
Base-Backbone interact. energy: 0.076
local terms energy: -118.292922
where:
bonds (distance) C4'-P energy: -19.972
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -34.280
flat angles P-C4'-P energy: -16.798
tors. eta vs tors. theta energy: -21.510
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -389.915139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.915139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.383620 (E_RNA)
where:
Base-Base interactions energy: -251.929
where: short stacking energy: -115.016
Base-Backbone interact. energy: -0.085
local terms energy: -139.369751
where:
bonds (distance) C4'-P energy: -30.102
bonds (distance) P-C4' energy: -33.262
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -15.390
tors. eta vs tors. theta energy: -30.014
Dist. restrs. and SS energy: 1.468 (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: 67
Temperature: 1.250000
Total energy: -277.968957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.968957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.843549 (E_RNA)
where:
Base-Base interactions energy: -162.731
where: short stacking energy: -84.539
Base-Backbone interact. energy: -2.242
local terms energy: -114.870483
where:
bonds (distance) C4'-P energy: -31.499
bonds (distance) P-C4' energy: -22.199
flat angles C4'-P-C4' energy: -28.378
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -17.536
Dist. restrs. and SS energy: 1.875 (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: 67
Temperature: 1.300000
Total energy: -280.665028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.665028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.035360 (E_RNA)
where:
Base-Base interactions energy: -170.082
where: short stacking energy: -82.545
Base-Backbone interact. energy: -0.813
local terms energy: -113.139758
where:
bonds (distance) C4'-P energy: -19.416
bonds (distance) P-C4' energy: -33.160
flat angles C4'-P-C4' energy: -24.882
flat angles P-C4'-P energy: -18.574
tors. eta vs tors. theta energy: -17.107
Dist. restrs. and SS energy: 3.370 (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: 9
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -299.802825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.802825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.082353 (E_RNA)
where:
Base-Base interactions energy: -192.158
where: short stacking energy: -92.224
Base-Backbone interact. energy: -0.494
local terms energy: -115.430370
where:
bonds (distance) C4'-P energy: -29.753
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -28.191
flat angles P-C4'-P energy: -14.980
tors. eta vs tors. theta energy: -12.953
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: 1, replica: 3
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -601.896139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.896139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.553315 (E_RNA)
where:
Base-Base interactions energy: -433.416
where: short stacking energy: -167.097
Base-Backbone interact. energy: 1.077
local terms energy: -171.469239
where:
bonds (distance) C4'-P energy: -25.228
bonds (distance) P-C4' energy: -34.157
flat angles C4'-P-C4' energy: -37.072
flat angles P-C4'-P energy: -25.386
tors. eta vs tors. theta energy: -49.625
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -575.877047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.877047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.247583 (E_RNA)
where:
Base-Base interactions energy: -395.157
where: short stacking energy: -169.114
Base-Backbone interact. energy: -0.066
local terms energy: -182.024951
where:
bonds (distance) C4'-P energy: -34.142
bonds (distance) P-C4' energy: -33.099
flat angles C4'-P-C4' energy: -36.591
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -56.798
Dist. restrs. and SS energy: 1.371 (S_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: 68
Temperature: 1.000000
Total energy: -553.532776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.034745 (E_RNA)
where:
Base-Base interactions energy: -381.414
where: short stacking energy: -160.764
Base-Backbone interact. energy: -0.100
local terms energy: -173.520208
where:
bonds (distance) C4'-P energy: -29.579
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -36.388
flat angles P-C4'-P energy: -26.087
tors. eta vs tors. theta energy: -53.562
Dist. restrs. and SS energy: 1.502 (S_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: 68
Temperature: 1.050000
Total energy: -529.082413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.082413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.690016 (E_RNA)
where:
Base-Base interactions energy: -363.610
where: short stacking energy: -174.771
Base-Backbone interact. energy: -0.383
local terms energy: -166.697186
where:
bonds (distance) C4'-P energy: -31.916
bonds (distance) P-C4' energy: -24.436
flat angles C4'-P-C4' energy: -32.456
flat angles P-C4'-P energy: -26.169
tors. eta vs tors. theta energy: -51.720
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -493.543587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.543587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.075380 (E_RNA)
where:
Base-Base interactions energy: -327.726
where: short stacking energy: -154.221
Base-Backbone interact. energy: -2.535
local terms energy: -164.815270
where:
bonds (distance) C4'-P energy: -36.200
bonds (distance) P-C4' energy: -24.790
flat angles C4'-P-C4' energy: -32.830
flat angles P-C4'-P energy: -22.383
tors. eta vs tors. theta energy: -48.612
Dist. restrs. and SS energy: 1.532 (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: 68
Temperature: 1.150000
Total energy: -401.567743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.567743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.742385 (E_RNA)
where:
Base-Base interactions energy: -264.715
where: short stacking energy: -108.391
Base-Backbone interact. energy: -2.399
local terms energy: -136.628243
where:
bonds (distance) C4'-P energy: -26.033
bonds (distance) P-C4' energy: -29.445
flat angles C4'-P-C4' energy: -27.315
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -31.892
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -385.292645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.292645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.875008 (E_RNA)
where:
Base-Base interactions energy: -257.728
where: short stacking energy: -112.437
Base-Backbone interact. energy: -0.150
local terms energy: -128.996510
where:
bonds (distance) C4'-P energy: -30.887
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -23.158
flat angles P-C4'-P energy: -11.003
tors. eta vs tors. theta energy: -33.715
Dist. restrs. and SS energy: 1.582 (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: 5
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -306.765697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.765697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.102264 (E_RNA)
where:
Base-Base interactions energy: -177.661
where: short stacking energy: -80.190
Base-Backbone interact. energy: -0.491
local terms energy: -130.949735
where:
bonds (distance) C4'-P energy: -21.819
bonds (distance) P-C4' energy: -32.526
flat angles C4'-P-C4' energy: -28.654
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -23.729
Dist. restrs. and SS energy: 2.337 (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: 9
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -289.216970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.216970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.981179 (E_RNA)
where:
Base-Base interactions energy: -180.828
where: short stacking energy: -72.747
Base-Backbone interact. energy: -0.547
local terms energy: -111.606115
where:
bonds (distance) C4'-P energy: -29.104
bonds (distance) P-C4' energy: -32.775
flat angles C4'-P-C4' energy: -19.476
flat angles P-C4'-P energy: -19.839
tors. eta vs tors. theta energy: -10.413
Dist. restrs. and SS energy: 3.764 (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: 8
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -261.459814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.459814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.181438 (E_RNA)
where:
Base-Base interactions energy: -173.039
where: short stacking energy: -90.892
Base-Backbone interact. energy: -0.605
local terms energy: -90.537681
where:
bonds (distance) C4'-P energy: -20.280
bonds (distance) P-C4' energy: -21.802
flat angles C4'-P-C4' energy: -22.141
flat angles P-C4'-P energy: -10.937
tors. eta vs tors. theta energy: -15.377
Dist. restrs. and SS energy: 2.722 (S_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: -601.677852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.677852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.357130 (E_RNA)
where:
Base-Base interactions energy: -419.034
where: short stacking energy: -174.005
Base-Backbone interact. energy: 5.438
local terms energy: -190.698524
where:
bonds (distance) C4'-P energy: -37.886
bonds (distance) P-C4' energy: -33.795
flat angles C4'-P-C4' energy: -39.221
flat angles P-C4'-P energy: -29.236
tors. eta vs tors. theta energy: -50.560
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -572.483791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.483791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.357296 (E_RNA)
where:
Base-Base interactions energy: -387.225
where: short stacking energy: -178.231
Base-Backbone interact. energy: -0.513
local terms energy: -187.619351
where:
bonds (distance) C4'-P energy: -34.350
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -37.185
flat angles P-C4'-P energy: -28.830
tors. eta vs tors. theta energy: -56.825
Dist. restrs. and SS energy: 2.874 (S_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: 69
Temperature: 1.000000
Total energy: -549.830394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.830394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.012244 (E_RNA)
where:
Base-Base interactions energy: -388.886
where: short stacking energy: -164.132
Base-Backbone interact. energy: -1.506
local terms energy: -161.619929
where:
bonds (distance) C4'-P energy: -32.907
bonds (distance) P-C4' energy: -27.404
flat angles C4'-P-C4' energy: -30.449
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 2.182 (S_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: 69
Temperature: 1.050000
Total energy: -536.244410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.244410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.418297 (E_RNA)
where:
Base-Base interactions energy: -366.323
where: short stacking energy: -163.946
Base-Backbone interact. energy: 0.028
local terms energy: -171.122622
where:
bonds (distance) C4'-P energy: -34.155
bonds (distance) P-C4' energy: -26.647
flat angles C4'-P-C4' energy: -36.534
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -50.869
Dist. restrs. and SS energy: 1.174 (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: 69
Temperature: 1.100000
Total energy: -501.988594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.988594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.964365 (E_RNA)
where:
Base-Base interactions energy: -351.950
where: short stacking energy: -144.689
Base-Backbone interact. energy: -0.267
local terms energy: -151.747878
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -36.427
flat angles P-C4'-P energy: -16.912
tors. eta vs tors. theta energy: -40.693
Dist. restrs. and SS energy: 1.976 (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: 10
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -428.142279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.142279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.199087 (E_RNA)
where:
Base-Base interactions energy: -282.082
where: short stacking energy: -122.963
Base-Backbone interact. energy: 0.193
local terms energy: -148.309767
where:
bonds (distance) C4'-P energy: -32.320
bonds (distance) P-C4' energy: -23.922
flat angles C4'-P-C4' energy: -35.603
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -37.231
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -353.537541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.537541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.621275 (E_RNA)
where:
Base-Base interactions energy: -221.237
where: short stacking energy: -95.800
Base-Backbone interact. energy: -1.190
local terms energy: -134.437929
where:
bonds (distance) C4'-P energy: -33.848
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -31.792
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -18.252
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -300.782704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.782704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.311276 (E_RNA)
where:
Base-Base interactions energy: -185.532
where: short stacking energy: -87.363
Base-Backbone interact. energy: -0.347
local terms energy: -122.431630
where:
bonds (distance) C4'-P energy: -21.793
bonds (distance) P-C4' energy: -36.141
flat angles C4'-P-C4' energy: -22.287
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -18.338
Dist. restrs. and SS energy: 7.529 (S_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: 69
Temperature: 1.300000
Total energy: -281.976585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.976585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.333776 (E_RNA)
where:
Base-Base interactions energy: -172.094
where: short stacking energy: -81.886
Base-Backbone interact. energy: -0.577
local terms energy: -112.034527
where:
bonds (distance) C4'-P energy: -30.332
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -23.042
flat angles P-C4'-P energy: -17.063
tors. eta vs tors. theta energy: -14.960
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -249.788836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.788836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.237405 (E_RNA)
where:
Base-Base interactions energy: -144.699
where: short stacking energy: -60.159
Base-Backbone interact. energy: 0.532
local terms energy: -107.070358
where:
bonds (distance) C4'-P energy: -25.175
bonds (distance) P-C4' energy: -38.396
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -5.101
tors. eta vs tors. theta energy: -9.367
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -602.612014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.612014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.408963 (E_RNA)
where:
Base-Base interactions energy: -434.530
where: short stacking energy: -176.351
Base-Backbone interact. energy: -0.830
local terms energy: -169.613354
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -39.422
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -48.102
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -578.485501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.485501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.921096 (E_RNA)
where:
Base-Base interactions energy: -396.578
where: short stacking energy: -170.970
Base-Backbone interact. energy: -0.158
local terms energy: -184.185421
where:
bonds (distance) C4'-P energy: -35.293
bonds (distance) P-C4' energy: -29.438
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -27.202
tors. eta vs tors. theta energy: -56.639
Dist. restrs. and SS energy: 2.436 (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: 1
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -547.783558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.783558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.596624 (E_RNA)
where:
Base-Base interactions energy: -375.271
where: short stacking energy: -162.608
Base-Backbone interact. energy: -0.644
local terms energy: -173.682481
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -37.083
flat angles C4'-P-C4' energy: -33.087
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -53.855
Dist. restrs. and SS energy: 1.813 (S_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: 70
Temperature: 1.050000
Total energy: -536.206399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.206399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.964402 (E_RNA)
where:
Base-Base interactions energy: -378.136
where: short stacking energy: -158.676
Base-Backbone interact. energy: -1.091
local terms energy: -159.737596
where:
bonds (distance) C4'-P energy: -32.979
bonds (distance) P-C4' energy: -33.953
flat angles C4'-P-C4' energy: -28.656
flat angles P-C4'-P energy: -14.699
tors. eta vs tors. theta energy: -49.450
Dist. restrs. and SS energy: 2.758 (S_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: 70
Temperature: 1.100000
Total energy: -511.137606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.137606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.517429 (E_RNA)
where:
Base-Base interactions energy: -336.469
where: short stacking energy: -142.267
Base-Backbone interact. energy: -0.382
local terms energy: -175.666728
where:
bonds (distance) C4'-P energy: -33.377
bonds (distance) P-C4' energy: -34.938
flat angles C4'-P-C4' energy: -37.061
flat angles P-C4'-P energy: -25.598
tors. eta vs tors. theta energy: -44.694
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -469.827574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.827574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.774720 (E_RNA)
where:
Base-Base interactions energy: -317.385
where: short stacking energy: -144.388
Base-Backbone interact. energy: -0.363
local terms energy: -154.026282
where:
bonds (distance) C4'-P energy: -32.262
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -25.409
tors. eta vs tors. theta energy: -36.341
Dist. restrs. and SS energy: 1.947 (S_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: 70
Temperature: 1.200000
Total energy: -373.259498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.259498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.122764 (E_RNA)
where:
Base-Base interactions energy: -234.947
where: short stacking energy: -123.642
Base-Backbone interact. energy: -0.195
local terms energy: -140.981450
where:
bonds (distance) C4'-P energy: -24.622
bonds (distance) P-C4' energy: -34.449
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -16.738
tors. eta vs tors. theta energy: -32.663
Dist. restrs. and SS energy: 2.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -315.116019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.116019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.723863 (E_RNA)
where:
Base-Base interactions energy: -177.919
where: short stacking energy: -74.062
Base-Backbone interact. energy: -0.109
local terms energy: -141.696579
where:
bonds (distance) C4'-P energy: -34.305
bonds (distance) P-C4' energy: -36.982
flat angles C4'-P-C4' energy: -26.530
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -20.011
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: 9, replica: 8
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -278.927425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.927425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.267991 (E_RNA)
where:
Base-Base interactions energy: -163.644
where: short stacking energy: -67.694
Base-Backbone interact. energy: -0.345
local terms energy: -118.278741
where:
bonds (distance) C4'-P energy: -24.820
bonds (distance) P-C4' energy: -32.709
flat angles C4'-P-C4' energy: -22.522
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -15.367
Dist. restrs. and SS energy: 3.341 (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: 5
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -256.716752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.716752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.345292 (E_RNA)
where:
Base-Base interactions energy: -137.756
where: short stacking energy: -76.488
Base-Backbone interact. energy: -0.321
local terms energy: -122.267840
where:
bonds (distance) C4'-P energy: -30.470
bonds (distance) P-C4' energy: -22.622
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -15.376
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: 1, replica: 3
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -616.747215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.747215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.089057 (E_RNA)
where:
Base-Base interactions energy: -438.898
where: short stacking energy: -173.606
Base-Backbone interact. energy: 0.828
local terms energy: -180.019132
where:
bonds (distance) C4'-P energy: -36.283
bonds (distance) P-C4' energy: -35.799
flat angles C4'-P-C4' energy: -36.778
flat angles P-C4'-P energy: -21.092
tors. eta vs tors. theta energy: -50.068
Dist. restrs. and SS energy: 1.342 (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: 7
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -579.332143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.332143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.323384 (E_RNA)
where:
Base-Base interactions energy: -400.493
where: short stacking energy: -174.165
Base-Backbone interact. energy: -0.371
local terms energy: -180.459744
where:
bonds (distance) C4'-P energy: -34.117
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -36.691
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -57.132
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -556.595289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.595289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.529362 (E_RNA)
where:
Base-Base interactions energy: -383.761
where: short stacking energy: -164.809
Base-Backbone interact. energy: -0.740
local terms energy: -175.028236
where:
bonds (distance) C4'-P energy: -23.669
bonds (distance) P-C4' energy: -36.043
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -28.023
tors. eta vs tors. theta energy: -55.413
Dist. restrs. and SS energy: 2.934 (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: 4
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -528.652328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.652328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.810508 (E_RNA)
where:
Base-Base interactions energy: -353.303
where: short stacking energy: -164.811
Base-Backbone interact. energy: 0.095
local terms energy: -177.603056
where:
bonds (distance) C4'-P energy: -33.344
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -38.968
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -51.887
Dist. restrs. and SS energy: 2.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -519.587717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.587717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.391367 (E_RNA)
where:
Base-Base interactions energy: -350.070
where: short stacking energy: -150.606
Base-Backbone interact. energy: -0.143
local terms energy: -172.178448
where:
bonds (distance) C4'-P energy: -36.638
bonds (distance) P-C4' energy: -36.479
flat angles C4'-P-C4' energy: -30.091
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -47.198
Dist. restrs. and SS energy: 2.804 (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: 2
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -383.856198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.856198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.527378 (E_RNA)
where:
Base-Base interactions energy: -255.747
where: short stacking energy: -110.197
Base-Backbone interact. energy: -0.773
local terms energy: -130.899698
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -32.609
flat angles C4'-P-C4' energy: -28.424
flat angles P-C4'-P energy: -17.110
tors. eta vs tors. theta energy: -24.214
Dist. restrs. and SS energy: 2.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -433.333847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.333847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.789098 (E_RNA)
where:
Base-Base interactions energy: -275.052
where: short stacking energy: -122.380
Base-Backbone interact. energy: -0.995
local terms energy: -159.741958
where:
bonds (distance) C4'-P energy: -31.456
bonds (distance) P-C4' energy: -36.070
flat angles C4'-P-C4' energy: -32.599
flat angles P-C4'-P energy: -25.975
tors. eta vs tors. theta energy: -33.643
Dist. restrs. and SS energy: 2.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -324.208468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.208468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.180202 (E_RNA)
where:
Base-Base interactions energy: -204.634
where: short stacking energy: -84.410
Base-Backbone interact. energy: -0.250
local terms energy: -122.295956
where:
bonds (distance) C4'-P energy: -27.377
bonds (distance) P-C4' energy: -25.996
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -19.369
Dist. restrs. and SS energy: 2.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -276.221668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.221668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.284806 (E_RNA)
where:
Base-Base interactions energy: -149.772
where: short stacking energy: -71.303
Base-Backbone interact. energy: -1.646
local terms energy: -128.205601
where:
bonds (distance) C4'-P energy: -32.459
bonds (distance) P-C4' energy: -32.176
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -22.175
tors. eta vs tors. theta energy: -13.186
Dist. restrs. and SS energy: 3.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -262.947559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.947559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.649187 (E_RNA)
where:
Base-Base interactions energy: -146.273
where: short stacking energy: -75.672
Base-Backbone interact. energy: 0.960
local terms energy: -120.335270
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -32.380
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -13.729
Dist. restrs. and SS energy: 2.702 (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: 3
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -589.315324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.315324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.778098 (E_RNA)
where:
Base-Base interactions energy: -419.215
where: short stacking energy: -166.148
Base-Backbone interact. energy: -0.051
local terms energy: -171.512113
where:
bonds (distance) C4'-P energy: -33.880
bonds (distance) P-C4' energy: -30.159
flat angles C4'-P-C4' energy: -40.835
flat angles P-C4'-P energy: -18.926
tors. eta vs tors. theta energy: -47.713
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -568.533328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.533328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.762899 (E_RNA)
where:
Base-Base interactions energy: -391.458
where: short stacking energy: -157.143
Base-Backbone interact. energy: -0.564
local terms energy: -178.740153
where:
bonds (distance) C4'-P energy: -31.527
bonds (distance) P-C4' energy: -36.702
flat angles C4'-P-C4' energy: -39.576
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -46.858
Dist. restrs. and SS energy: 2.230 (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: 1
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -554.899645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.899645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.286598 (E_RNA)
where:
Base-Base interactions energy: -374.450
where: short stacking energy: -158.105
Base-Backbone interact. energy: -0.036
local terms energy: -182.800680
where:
bonds (distance) C4'-P energy: -33.853
bonds (distance) P-C4' energy: -34.041
flat angles C4'-P-C4' energy: -35.067
flat angles P-C4'-P energy: -26.166
tors. eta vs tors. theta energy: -53.674
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -542.453172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.453172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.353682 (E_RNA)
where:
Base-Base interactions energy: -354.861
where: short stacking energy: -172.252
Base-Backbone interact. energy: -0.021
local terms energy: -189.471763
where:
bonds (distance) C4'-P energy: -34.149
bonds (distance) P-C4' energy: -36.217
flat angles C4'-P-C4' energy: -35.029
flat angles P-C4'-P energy: -29.323
tors. eta vs tors. theta energy: -54.755
Dist. restrs. and SS energy: 1.901 (S_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: 72
Temperature: 1.100000
Total energy: -519.060149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.060149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.225241 (E_RNA)
where:
Base-Base interactions energy: -354.519
where: short stacking energy: -145.230
Base-Backbone interact. energy: -0.226
local terms energy: -166.480308
where:
bonds (distance) C4'-P energy: -34.280
bonds (distance) P-C4' energy: -27.028
flat angles C4'-P-C4' energy: -34.683
flat angles P-C4'-P energy: -20.081
tors. eta vs tors. theta energy: -50.408
Dist. restrs. and SS energy: 2.165 (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: 2
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -397.333354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.333354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.602993 (E_RNA)
where:
Base-Base interactions energy: -250.632
where: short stacking energy: -122.059
Base-Backbone interact. energy: -1.147
local terms energy: -148.823674
where:
bonds (distance) C4'-P energy: -31.878
bonds (distance) P-C4' energy: -35.387
flat angles C4'-P-C4' energy: -26.932
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -32.939
Dist. restrs. and SS energy: 3.270 (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: 72
Temperature: 1.200000
Total energy: -404.951391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.951391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.064096 (E_RNA)
where:
Base-Base interactions energy: -275.644
where: short stacking energy: -113.964
Base-Backbone interact. energy: -0.386
local terms energy: -132.034045
where:
bonds (distance) C4'-P energy: -25.147
bonds (distance) P-C4' energy: -22.194
flat angles C4'-P-C4' energy: -38.450
flat angles P-C4'-P energy: -11.662
tors. eta vs tors. theta energy: -34.581
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -325.805256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.805256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.177007 (E_RNA)
where:
Base-Base interactions energy: -204.366
where: short stacking energy: -93.117
Base-Backbone interact. energy: -0.539
local terms energy: -127.272443
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -31.459
flat angles C4'-P-C4' energy: -27.836
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -19.264
Dist. restrs. and SS energy: 6.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -286.180817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.180817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.262831 (E_RNA)
where:
Base-Base interactions energy: -177.656
where: short stacking energy: -81.511
Base-Backbone interact. energy: -0.445
local terms energy: -110.161852
where:
bonds (distance) C4'-P energy: -20.886
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -15.116
tors. eta vs tors. theta energy: -15.110
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -273.531651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.531651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.937848 (E_RNA)
where:
Base-Base interactions energy: -158.981
where: short stacking energy: -74.376
Base-Backbone interact. energy: -1.058
local terms energy: -115.899307
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -25.112
flat angles C4'-P-C4' energy: -26.285
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -18.780
Dist. restrs. and SS energy: 2.406 (S_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: -615.003247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.003247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.496545 (E_RNA)
where:
Base-Base interactions energy: -439.351
where: short stacking energy: -181.308
Base-Backbone interact. energy: -0.451
local terms energy: -176.905971
where:
bonds (distance) C4'-P energy: -32.905
bonds (distance) P-C4' energy: -37.636
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -28.402
tors. eta vs tors. theta energy: -45.516
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -555.254502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.254502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.286410 (E_RNA)
where:
Base-Base interactions energy: -391.224
where: short stacking energy: -178.004
Base-Backbone interact. energy: -0.208
local terms energy: -165.854323
where:
bonds (distance) C4'-P energy: -25.301
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -27.842
tors. eta vs tors. theta energy: -55.355
Dist. restrs. and SS energy: 2.032 (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: 73
Temperature: 1.000000
Total energy: -571.054616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.054616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.495456 (E_RNA)
where:
Base-Base interactions energy: -388.676
where: short stacking energy: -165.344
Base-Backbone interact. energy: -0.018
local terms energy: -184.801476
where:
bonds (distance) C4'-P energy: -32.475
bonds (distance) P-C4' energy: -32.928
flat angles C4'-P-C4' energy: -35.005
flat angles P-C4'-P energy: -30.317
tors. eta vs tors. theta energy: -54.076
Dist. restrs. and SS energy: 2.441 (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: 4
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -526.382403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.382403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.876935 (E_RNA)
where:
Base-Base interactions energy: -363.490
where: short stacking energy: -161.675
Base-Backbone interact. energy: -0.235
local terms energy: -164.152034
where:
bonds (distance) C4'-P energy: -30.006
bonds (distance) P-C4' energy: -32.432
flat angles C4'-P-C4' energy: -36.853
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -50.591
Dist. restrs. and SS energy: 1.495 (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: 6
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -519.621969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.621969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.883453 (E_RNA)
where:
Base-Base interactions energy: -356.290
where: short stacking energy: -152.143
Base-Backbone interact. energy: -1.379
local terms energy: -165.213987
where:
bonds (distance) C4'-P energy: -31.891
bonds (distance) P-C4' energy: -31.442
flat angles C4'-P-C4' energy: -29.947
flat angles P-C4'-P energy: -21.300
tors. eta vs tors. theta energy: -50.635
Dist. restrs. and SS energy: 3.261 (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: 10
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -446.759387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.759387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.510435 (E_RNA)
where:
Base-Base interactions energy: -285.900
where: short stacking energy: -127.394
Base-Backbone interact. energy: -0.178
local terms energy: -163.432973
where:
bonds (distance) C4'-P energy: -37.470
bonds (distance) P-C4' energy: -33.489
flat angles C4'-P-C4' energy: -35.559
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -34.050
Dist. restrs. and SS energy: 2.751 (S_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: 73
Temperature: 1.200000
Total energy: -381.273277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.273277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.347379 (E_RNA)
where:
Base-Base interactions energy: -247.564
where: short stacking energy: -117.695
Base-Backbone interact. energy: 0.757
local terms energy: -137.540683
where:
bonds (distance) C4'-P energy: -31.872
bonds (distance) P-C4' energy: -35.288
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -14.244
tors. eta vs tors. theta energy: -23.623
Dist. restrs. and SS energy: 3.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -335.445822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.445822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.508941 (E_RNA)
where:
Base-Base interactions energy: -221.297
where: short stacking energy: -90.484
Base-Backbone interact. energy: -0.392
local terms energy: -118.820710
where:
bonds (distance) C4'-P energy: -27.710
bonds (distance) P-C4' energy: -24.613
flat angles C4'-P-C4' energy: -28.355
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -18.382
Dist. restrs. and SS energy: 5.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -273.856953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.856953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.717087 (E_RNA)
where:
Base-Base interactions energy: -139.695
where: short stacking energy: -82.317
Base-Backbone interact. energy: -0.132
local terms energy: -139.890182
where:
bonds (distance) C4'-P energy: -23.006
bonds (distance) P-C4' energy: -41.486
flat angles C4'-P-C4' energy: -29.603
flat angles P-C4'-P energy: -21.735
tors. eta vs tors. theta energy: -24.060
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: 10, replica: 5
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -291.728567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.728567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.455405 (E_RNA)
where:
Base-Base interactions energy: -174.211
where: short stacking energy: -82.012
Base-Backbone interact. energy: -0.068
local terms energy: -121.176246
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -27.802
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -21.872
Dist. restrs. and SS energy: 3.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -605.425968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.425968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.487871 (E_RNA)
where:
Base-Base interactions energy: -429.601
where: short stacking energy: -179.095
Base-Backbone interact. energy: -1.274
local terms energy: -177.462757
where:
bonds (distance) C4'-P energy: -36.328
bonds (distance) P-C4' energy: -34.613
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -24.921
tors. eta vs tors. theta energy: -49.946
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -538.781006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.781006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.327935 (E_RNA)
where:
Base-Base interactions energy: -374.340
where: short stacking energy: -162.465
Base-Backbone interact. energy: -0.124
local terms energy: -165.863787
where:
bonds (distance) C4'-P energy: -31.973
bonds (distance) P-C4' energy: -24.663
flat angles C4'-P-C4' energy: -33.750
flat angles P-C4'-P energy: -27.942
tors. eta vs tors. theta energy: -47.535
Dist. restrs. and SS energy: 1.547 (S_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: 74
Temperature: 1.000000
Total energy: -561.068031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.068031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.716421 (E_RNA)
where:
Base-Base interactions energy: -381.952
where: short stacking energy: -169.843
Base-Backbone interact. energy: -0.009
local terms energy: -181.755344
where:
bonds (distance) C4'-P energy: -32.814
bonds (distance) P-C4' energy: -33.134
flat angles C4'-P-C4' energy: -34.933
flat angles P-C4'-P energy: -25.552
tors. eta vs tors. theta energy: -55.322
Dist. restrs. and SS energy: 2.648 (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: 4
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -512.737769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.737769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.550260 (E_RNA)
where:
Base-Base interactions energy: -343.635
where: short stacking energy: -151.430
Base-Backbone interact. energy: -0.718
local terms energy: -171.196812
where:
bonds (distance) C4'-P energy: -31.842
bonds (distance) P-C4' energy: -34.261
flat angles C4'-P-C4' energy: -37.231
flat angles P-C4'-P energy: -19.382
tors. eta vs tors. theta energy: -48.481
Dist. restrs. and SS energy: 2.812 (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: 6
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -525.698949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.698949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.263353 (E_RNA)
where:
Base-Base interactions energy: -375.040
where: short stacking energy: -162.435
Base-Backbone interact. energy: -1.179
local terms energy: -152.045278
where:
bonds (distance) C4'-P energy: -30.060
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -15.003
tors. eta vs tors. theta energy: -49.376
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -428.127409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.127409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.650099 (E_RNA)
where:
Base-Base interactions energy: -299.128
where: short stacking energy: -132.340
Base-Backbone interact. energy: -0.852
local terms energy: -130.670381
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -25.419
flat angles C4'-P-C4' energy: -25.276
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -33.804
Dist. restrs. and SS energy: 2.523 (S_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: 74
Temperature: 1.200000
Total energy: -353.567740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.567740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.060032 (E_RNA)
where:
Base-Base interactions energy: -222.105
where: short stacking energy: -100.440
Base-Backbone interact. energy: 1.156
local terms energy: -138.110216
where:
bonds (distance) C4'-P energy: -30.430
bonds (distance) P-C4' energy: -32.641
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -21.537
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: 8, replica: 9
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -328.814001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.814001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.623110 (E_RNA)
where:
Base-Base interactions energy: -198.558
where: short stacking energy: -94.499
Base-Backbone interact. energy: 2.614
local terms energy: -138.679086
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -39.055
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -21.532
tors. eta vs tors. theta energy: -21.506
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: 9, replica: 5
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -301.397074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.397074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.184409 (E_RNA)
where:
Base-Base interactions energy: -189.305
where: short stacking energy: -86.513
Base-Backbone interact. energy: -1.353
local terms energy: -112.526575
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -27.726
flat angles C4'-P-C4' energy: -24.201
flat angles P-C4'-P energy: -12.962
tors. eta vs tors. theta energy: -19.559
Dist. restrs. and SS energy: 1.787 (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: 8
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -223.309504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.309504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.717713 (E_RNA)
where:
Base-Base interactions energy: -116.020
where: short stacking energy: -59.358
Base-Backbone interact. energy: -0.113
local terms energy: -111.584440
where:
bonds (distance) C4'-P energy: -29.886
bonds (distance) P-C4' energy: -28.125
flat angles C4'-P-C4' energy: -24.240
flat angles P-C4'-P energy: -20.217
tors. eta vs tors. theta energy: -9.117
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -599.274043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.274043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.527154 (E_RNA)
where:
Base-Base interactions energy: -425.059
where: short stacking energy: -176.560
Base-Backbone interact. energy: -0.785
local terms energy: -178.814310
where:
bonds (distance) C4'-P energy: -37.493
bonds (distance) P-C4' energy: -30.073
flat angles C4'-P-C4' energy: -38.420
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -50.245
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.131 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -571.434591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.434591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.859123 (E_RNA)
where:
Base-Base interactions energy: -389.507
where: short stacking energy: -163.834
Base-Backbone interact. energy: -0.013
local terms energy: -183.338638
where:
bonds (distance) C4'-P energy: -32.187
bonds (distance) P-C4' energy: -33.340
flat angles C4'-P-C4' energy: -35.128
flat angles P-C4'-P energy: -27.195
tors. eta vs tors. theta energy: -55.489
Dist. restrs. and SS energy: 1.425 (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: 1
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -549.875054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.875054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.147310 (E_RNA)
where:
Base-Base interactions energy: -380.010
where: short stacking energy: -172.065
Base-Backbone interact. energy: -0.107
local terms energy: -172.029444
where:
bonds (distance) C4'-P energy: -30.288
bonds (distance) P-C4' energy: -33.754
flat angles C4'-P-C4' energy: -35.017
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -52.254
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -521.095400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.095400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.401837 (E_RNA)
where:
Base-Base interactions energy: -373.102
where: short stacking energy: -161.200
Base-Backbone interact. energy: -0.348
local terms energy: -149.951612
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -28.918
flat angles C4'-P-C4' energy: -26.050
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -47.643
Dist. restrs. and SS energy: 2.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -509.595827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.595827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.308161 (E_RNA)
where:
Base-Base interactions energy: -341.850
where: short stacking energy: -158.630
Base-Backbone interact. energy: -0.376
local terms energy: -170.081663
where:
bonds (distance) C4'-P energy: -31.982
bonds (distance) P-C4' energy: -34.055
flat angles C4'-P-C4' energy: -34.011
flat angles P-C4'-P energy: -25.361
tors. eta vs tors. theta energy: -44.672
Dist. restrs. and SS energy: 2.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -429.933729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.933729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.461591 (E_RNA)
where:
Base-Base interactions energy: -281.923
where: short stacking energy: -128.243
Base-Backbone interact. energy: 0.330
local terms energy: -151.045462
where:
bonds (distance) C4'-P energy: -30.587
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -25.937
tors. eta vs tors. theta energy: -32.979
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -380.692843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.692843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.887742 (E_RNA)
where:
Base-Base interactions energy: -241.387
where: short stacking energy: -107.858
Base-Backbone interact. energy: -0.240
local terms energy: -141.260977
where:
bonds (distance) C4'-P energy: -37.603
bonds (distance) P-C4' energy: -34.035
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -15.366
tors. eta vs tors. theta energy: -24.227
Dist. restrs. and SS energy: 2.195 (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: 5
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -263.583748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.583748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.546415 (E_RNA)
where:
Base-Base interactions energy: -156.284
where: short stacking energy: -83.786
Base-Backbone interact. energy: -0.273
local terms energy: -108.989369
where:
bonds (distance) C4'-P energy: -24.141
bonds (distance) P-C4' energy: -30.824
flat angles C4'-P-C4' energy: -24.599
flat angles P-C4'-P energy: -19.163
tors. eta vs tors. theta energy: -10.264
Dist. restrs. and SS energy: 1.963 (S_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: -319.057685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.057685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.385841 (E_RNA)
where:
Base-Base interactions energy: -190.739
where: short stacking energy: -81.438
Base-Backbone interact. energy: -0.580
local terms energy: -131.067669
where:
bonds (distance) C4'-P energy: -34.705
bonds (distance) P-C4' energy: -29.888
flat angles C4'-P-C4' energy: -25.646
flat angles P-C4'-P energy: -23.552
tors. eta vs tors. theta energy: -17.277
Dist. restrs. and SS energy: 3.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -270.259267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.259267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.492003 (E_RNA)
where:
Base-Base interactions energy: -154.269
where: short stacking energy: -75.961
Base-Backbone interact. energy: -0.361
local terms energy: -117.861826
where:
bonds (distance) C4'-P energy: -32.855
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -24.308
flat angles P-C4'-P energy: -16.718
tors. eta vs tors. theta energy: -18.523
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -601.186932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.186932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.191782 (E_RNA)
where:
Base-Base interactions energy: -426.125
where: short stacking energy: -167.147
Base-Backbone interact. energy: 1.622
local terms energy: -179.403151
where:
bonds (distance) C4'-P energy: -34.505
bonds (distance) P-C4' energy: -31.128
flat angles C4'-P-C4' energy: -36.846
flat angles P-C4'-P energy: -28.581
tors. eta vs tors. theta energy: -48.343
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -560.119771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.119771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.111058 (E_RNA)
where:
Base-Base interactions energy: -376.218
where: short stacking energy: -172.563
Base-Backbone interact. energy: -0.192
local terms energy: -185.700587
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -36.092
flat angles C4'-P-C4' energy: -37.777
flat angles P-C4'-P energy: -30.148
tors. eta vs tors. theta energy: -51.565
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -533.959331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.959331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.189279 (E_RNA)
where:
Base-Base interactions energy: -364.602
where: short stacking energy: -143.268
Base-Backbone interact. energy: -0.343
local terms energy: -171.243566
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -37.181
flat angles C4'-P-C4' energy: -32.001
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -47.221
Dist. restrs. and SS energy: 2.230 (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: 1
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -522.954217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.954217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.366099 (E_RNA)
where:
Base-Base interactions energy: -349.668
where: short stacking energy: -155.522
Base-Backbone interact. energy: -0.231
local terms energy: -175.467767
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -35.331
flat angles C4'-P-C4' energy: -39.085
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -50.949
Dist. restrs. and SS energy: 2.412 (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: 10
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -452.978263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.978263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.289724 (E_RNA)
where:
Base-Base interactions energy: -302.418
where: short stacking energy: -134.696
Base-Backbone interact. energy: -0.081
local terms energy: -153.833547
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -28.941
flat angles C4'-P-C4' energy: -35.945
flat angles P-C4'-P energy: -26.236
tors. eta vs tors. theta energy: -35.916
Dist. restrs. and SS energy: 3.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -479.447850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.447850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.047421 (E_RNA)
where:
Base-Base interactions energy: -342.678
where: short stacking energy: -144.294
Base-Backbone interact. energy: 0.823
local terms energy: -140.191944
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -29.128
flat angles C4'-P-C4' energy: -30.569
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -36.223
Dist. restrs. and SS energy: 2.600 (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: 76
Temperature: 1.200000
Total energy: -305.318571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.318571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.940711 (E_RNA)
where:
Base-Base interactions energy: -176.793
where: short stacking energy: -86.937
Base-Backbone interact. energy: -0.644
local terms energy: -129.503176
where:
bonds (distance) C4'-P energy: -21.860
bonds (distance) P-C4' energy: -31.096
flat angles C4'-P-C4' energy: -33.709
flat angles P-C4'-P energy: -25.040
tors. eta vs tors. theta energy: -17.798
Dist. restrs. and SS energy: 1.622 (S_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: 76
Temperature: 1.250000
Total energy: -335.424067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.424067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.804618 (E_RNA)
where:
Base-Base interactions energy: -198.755
where: short stacking energy: -82.348
Base-Backbone interact. energy: -4.444
local terms energy: -136.605792
where:
bonds (distance) C4'-P energy: -39.430
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -19.317
tors. eta vs tors. theta energy: -19.727
Dist. restrs. and SS energy: 4.381 (S_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: -307.175923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.175923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.455266 (E_RNA)
where:
Base-Base interactions energy: -200.497
where: short stacking energy: -99.193
Base-Backbone interact. energy: -1.351
local terms energy: -113.607961
where:
bonds (distance) C4'-P energy: -27.377
bonds (distance) P-C4' energy: -29.789
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -20.305
tors. eta vs tors. theta energy: -8.295
Dist. restrs. and SS energy: 8.279 (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: 8
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -269.201273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.201273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.463177 (E_RNA)
where:
Base-Base interactions energy: -171.312
where: short stacking energy: -71.371
Base-Backbone interact. energy: 0.536
local terms energy: -100.687807
where:
bonds (distance) C4'-P energy: -17.807
bonds (distance) P-C4' energy: -32.707
flat angles C4'-P-C4' energy: -24.692
flat angles P-C4'-P energy: -16.175
tors. eta vs tors. theta energy: -9.306
Dist. restrs. and SS energy: 2.262 (S_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: 77
Temperature: 0.900000
Total energy: -610.499833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.499833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.578553 (E_RNA)
where:
Base-Base interactions energy: -425.920
where: short stacking energy: -172.420
Base-Backbone interact. energy: -1.178
local terms energy: -187.187663
where:
bonds (distance) C4'-P energy: -36.755
bonds (distance) P-C4' energy: -39.759
flat angles C4'-P-C4' energy: -40.385
flat angles P-C4'-P energy: -18.238
tors. eta vs tors. theta energy: -52.050
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -568.368783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.368783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.564220 (E_RNA)
where:
Base-Base interactions energy: -385.428
where: short stacking energy: -163.871
Base-Backbone interact. energy: -0.084
local terms energy: -185.052033
where:
bonds (distance) C4'-P energy: -33.795
bonds (distance) P-C4' energy: -38.290
flat angles C4'-P-C4' energy: -33.067
flat angles P-C4'-P energy: -27.312
tors. eta vs tors. theta energy: -52.588
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -543.162451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.162451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.368173 (E_RNA)
where:
Base-Base interactions energy: -367.023
where: short stacking energy: -154.646
Base-Backbone interact. energy: -0.532
local terms energy: -178.813698
where:
bonds (distance) C4'-P energy: -30.958
bonds (distance) P-C4' energy: -37.840
flat angles C4'-P-C4' energy: -36.686
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -52.038
Dist. restrs. and SS energy: 3.206 (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: 1
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -527.033102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.033102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.540806 (E_RNA)
where:
Base-Base interactions energy: -357.936
where: short stacking energy: -154.838
Base-Backbone interact. energy: -0.009
local terms energy: -170.595885
where:
bonds (distance) C4'-P energy: -28.703
bonds (distance) P-C4' energy: -34.032
flat angles C4'-P-C4' energy: -30.575
flat angles P-C4'-P energy: -28.194
tors. eta vs tors. theta energy: -49.092
Dist. restrs. and SS energy: 1.508 (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: 10
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -466.091360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.091360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.768678 (E_RNA)
where:
Base-Base interactions energy: -298.665
where: short stacking energy: -148.687
Base-Backbone interact. energy: -0.470
local terms energy: -169.633724
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -33.997
flat angles C4'-P-C4' energy: -39.470
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -45.309
Dist. restrs. and SS energy: 2.677 (S_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: 77
Temperature: 1.150000
Total energy: -482.823297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.823297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.415676 (E_RNA)
where:
Base-Base interactions energy: -321.404
where: short stacking energy: -141.721
Base-Backbone interact. energy: -0.135
local terms energy: -163.876715
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -34.834
flat angles P-C4'-P energy: -29.067
tors. eta vs tors. theta energy: -43.281
Dist. restrs. and SS energy: 2.592 (S_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: 77
Temperature: 1.200000
Total energy: -355.797481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.797481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.415023 (E_RNA)
where:
Base-Base interactions energy: -202.455
where: short stacking energy: -95.048
Base-Backbone interact. energy: -1.167
local terms energy: -154.792558
where:
bonds (distance) C4'-P energy: -34.110
bonds (distance) P-C4' energy: -36.136
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -27.639
tors. eta vs tors. theta energy: -26.389
Dist. restrs. and SS energy: 2.618 (S_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: 77
Temperature: 1.250000
Total energy: -346.379339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.379339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.894117 (E_RNA)
where:
Base-Base interactions energy: -219.941
where: short stacking energy: -104.179
Base-Backbone interact. energy: 1.227
local terms energy: -130.180927
where:
bonds (distance) C4'-P energy: -32.979
bonds (distance) P-C4' energy: -29.010
flat angles C4'-P-C4' energy: -25.512
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -21.990
Dist. restrs. and SS energy: 2.515 (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: 9
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -313.890790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.890790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.078051 (E_RNA)
where:
Base-Base interactions energy: -192.372
where: short stacking energy: -97.153
Base-Backbone interact. energy: -0.779
local terms energy: -129.927635
where:
bonds (distance) C4'-P energy: -23.782
bonds (distance) P-C4' energy: -30.462
flat angles C4'-P-C4' energy: -32.835
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -22.380
Dist. restrs. and SS energy: 9.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -240.496145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.496145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.669174 (E_RNA)
where:
Base-Base interactions energy: -149.814
where: short stacking energy: -81.605
Base-Backbone interact. energy: -0.199
local terms energy: -94.701343
where:
bonds (distance) C4'-P energy: -29.993
bonds (distance) P-C4' energy: -20.566
flat angles C4'-P-C4' energy: -26.732
flat angles P-C4'-P energy: -4.750
tors. eta vs tors. theta energy: -12.661
Dist. restrs. and SS energy: 4.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -609.917437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.917437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.089726 (E_RNA)
where:
Base-Base interactions energy: -438.779
where: short stacking energy: -178.260
Base-Backbone interact. energy: -0.417
local terms energy: -173.903317
where:
bonds (distance) C4'-P energy: -33.917
bonds (distance) P-C4' energy: -29.245
flat angles C4'-P-C4' energy: -38.596
flat angles P-C4'-P energy: -24.550
tors. eta vs tors. theta energy: -47.594
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -560.253291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.253291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.838613 (E_RNA)
where:
Base-Base interactions energy: -381.984
where: short stacking energy: -163.503
Base-Backbone interact. energy: -0.309
local terms energy: -180.545386
where:
bonds (distance) C4'-P energy: -30.353
bonds (distance) P-C4' energy: -36.898
flat angles C4'-P-C4' energy: -34.812
flat angles P-C4'-P energy: -28.145
tors. eta vs tors. theta energy: -50.337
Dist. restrs. and SS energy: 2.585 (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: 6
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -562.389817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.389817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.368932 (E_RNA)
where:
Base-Base interactions energy: -388.712
where: short stacking energy: -169.195
Base-Backbone interact. energy: -0.148
local terms energy: -175.508566
where:
bonds (distance) C4'-P energy: -36.262
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -36.698
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -51.480
Dist. restrs. and SS energy: 1.979 (S_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: 78
Temperature: 1.050000
Total energy: -525.531382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.531382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.586974 (E_RNA)
where:
Base-Base interactions energy: -362.913
where: short stacking energy: -159.336
Base-Backbone interact. energy: -1.141
local terms energy: -163.533606
where:
bonds (distance) C4'-P energy: -27.991
bonds (distance) P-C4' energy: -29.994
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -49.417
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -515.812175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.812175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.981517 (E_RNA)
where:
Base-Base interactions energy: -347.045
where: short stacking energy: -160.524
Base-Backbone interact. energy: -0.269
local terms energy: -170.667206
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -40.573
flat angles P-C4'-P energy: -26.471
tors. eta vs tors. theta energy: -51.404
Dist. restrs. and SS energy: 2.169 (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: 10
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -439.619271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.619271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.641476 (E_RNA)
where:
Base-Base interactions energy: -284.159
where: short stacking energy: -129.011
Base-Backbone interact. energy: -0.479
local terms energy: -157.003729
where:
bonds (distance) C4'-P energy: -35.367
bonds (distance) P-C4' energy: -32.065
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -18.356
tors. eta vs tors. theta energy: -37.394
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -326.465457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.465457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.626761 (E_RNA)
where:
Base-Base interactions energy: -205.368
where: short stacking energy: -102.126
Base-Backbone interact. energy: -0.006
local terms energy: -123.252951
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -33.556
flat angles C4'-P-C4' energy: -29.495
flat angles P-C4'-P energy: -20.915
tors. eta vs tors. theta energy: -23.950
Dist. restrs. and SS energy: 2.161 (S_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: 78
Temperature: 1.250000
Total energy: -292.605913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.605913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.998557 (E_RNA)
where:
Base-Base interactions energy: -179.305
where: short stacking energy: -78.172
Base-Backbone interact. energy: -1.209
local terms energy: -113.484301
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -23.693
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -10.928
Dist. restrs. and SS energy: 1.393 (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: 8
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -271.573141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.573141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.423817 (E_RNA)
where:
Base-Base interactions energy: -155.959
where: short stacking energy: -92.261
Base-Backbone interact. energy: 1.576
local terms energy: -120.040615
where:
bonds (distance) C4'-P energy: -30.511
bonds (distance) P-C4' energy: -31.459
flat angles C4'-P-C4' energy: -26.254
flat angles P-C4'-P energy: -9.919
tors. eta vs tors. theta energy: -21.898
Dist. restrs. and SS energy: 2.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -307.492788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.492788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.184122 (E_RNA)
where:
Base-Base interactions energy: -210.262
where: short stacking energy: -88.374
Base-Backbone interact. energy: 7.821
local terms energy: -110.743625
where:
bonds (distance) C4'-P energy: -21.744
bonds (distance) P-C4' energy: -25.894
flat angles C4'-P-C4' energy: -22.890
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -20.564
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: 1, replica: 3
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -603.224649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.224649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.354226 (E_RNA)
where:
Base-Base interactions energy: -432.467
where: short stacking energy: -176.707
Base-Backbone interact. energy: 1.035
local terms energy: -175.300189
where:
bonds (distance) C4'-P energy: -33.606
bonds (distance) P-C4' energy: -33.674
flat angles C4'-P-C4' energy: -37.245
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -53.507
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -559.802652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.802652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.564489 (E_RNA)
where:
Base-Base interactions energy: -385.964
where: short stacking energy: -171.616
Base-Backbone interact. energy: -0.696
local terms energy: -174.904350
where:
bonds (distance) C4'-P energy: -28.160
bonds (distance) P-C4' energy: -36.542
flat angles C4'-P-C4' energy: -33.829
flat angles P-C4'-P energy: -24.223
tors. eta vs tors. theta energy: -52.150
Dist. restrs. and SS energy: 1.762 (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: 7
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -551.623507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.623507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.117808 (E_RNA)
where:
Base-Base interactions energy: -372.233
where: short stacking energy: -163.603
Base-Backbone interact. energy: -0.078
local terms energy: -181.806747
where:
bonds (distance) C4'-P energy: -35.778
bonds (distance) P-C4' energy: -29.763
flat angles C4'-P-C4' energy: -34.072
flat angles P-C4'-P energy: -29.383
tors. eta vs tors. theta energy: -52.810
Dist. restrs. and SS energy: 2.494 (S_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: 79
Temperature: 1.050000
Total energy: -546.811120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.811120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.450225 (E_RNA)
where:
Base-Base interactions energy: -373.439
where: short stacking energy: -182.820
Base-Backbone interact. energy: -0.192
local terms energy: -174.819576
where:
bonds (distance) C4'-P energy: -27.168
bonds (distance) P-C4' energy: -38.297
flat angles C4'-P-C4' energy: -35.791
flat angles P-C4'-P energy: -20.398
tors. eta vs tors. theta energy: -53.166
Dist. restrs. and SS energy: 1.639 (S_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: 79
Temperature: 1.100000
Total energy: -539.761320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.761320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.477103 (E_RNA)
where:
Base-Base interactions energy: -366.245
where: short stacking energy: -168.188
Base-Backbone interact. energy: -0.256
local terms energy: -175.976577
where:
bonds (distance) C4'-P energy: -30.471
bonds (distance) P-C4' energy: -36.704
flat angles C4'-P-C4' energy: -37.505
flat angles P-C4'-P energy: -23.478
tors. eta vs tors. theta energy: -47.820
Dist. restrs. and SS energy: 2.716 (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: 10
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -417.642836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.642836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.788549 (E_RNA)
where:
Base-Base interactions energy: -267.247
where: short stacking energy: -119.941
Base-Backbone interact. energy: -0.453
local terms energy: -153.328866
where:
bonds (distance) C4'-P energy: -29.710
bonds (distance) P-C4' energy: -32.370
flat angles C4'-P-C4' energy: -29.692
flat angles P-C4'-P energy: -26.148
tors. eta vs tors. theta energy: -35.408
Dist. restrs. and SS energy: 3.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -327.863723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.863723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.820133 (E_RNA)
where:
Base-Base interactions energy: -191.969
where: short stacking energy: -84.377
Base-Backbone interact. energy: 0.594
local terms energy: -139.444846
where:
bonds (distance) C4'-P energy: -37.008
bonds (distance) P-C4' energy: -34.103
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -14.988
Dist. restrs. and SS energy: 2.956 (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: 5
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -289.201513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.201513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.943590 (E_RNA)
where:
Base-Base interactions energy: -169.738
where: short stacking energy: -87.152
Base-Backbone interact. energy: -0.841
local terms energy: -120.365278
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -27.065
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -19.795
tors. eta vs tors. theta energy: -13.268
Dist. restrs. and SS energy: 1.742 (S_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: 79
Temperature: 1.300000
Total energy: -276.022149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.022149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.615832 (E_RNA)
where:
Base-Base interactions energy: -158.882
where: short stacking energy: -71.807
Base-Backbone interact. energy: 0.560
local terms energy: -121.293954
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -29.703
flat angles C4'-P-C4' energy: -24.780
flat angles P-C4'-P energy: -22.254
tors. eta vs tors. theta energy: -17.513
Dist. restrs. and SS energy: 3.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -248.167359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.167359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.472677 (E_RNA)
where:
Base-Base interactions energy: -155.155
where: short stacking energy: -66.048
Base-Backbone interact. energy: -0.733
local terms energy: -95.584389
where:
bonds (distance) C4'-P energy: -20.022
bonds (distance) P-C4' energy: -30.222
flat angles C4'-P-C4' energy: -21.068
flat angles P-C4'-P energy: -10.518
tors. eta vs tors. theta energy: -13.754
Dist. restrs. and SS energy: 3.305 (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: 3
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -596.812330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.812330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.160083 (E_RNA)
where:
Base-Base interactions energy: -429.133
where: short stacking energy: -159.687
Base-Backbone interact. energy: -1.181
local terms energy: -171.410386
where:
bonds (distance) C4'-P energy: -31.972
bonds (distance) P-C4' energy: -36.668
flat angles C4'-P-C4' energy: -28.657
flat angles P-C4'-P energy: -25.254
tors. eta vs tors. theta energy: -48.860
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -547.952389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.952389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.568491 (E_RNA)
where:
Base-Base interactions energy: -377.444
where: short stacking energy: -159.342
Base-Backbone interact. energy: -0.288
local terms energy: -172.836595
where:
bonds (distance) C4'-P energy: -33.601
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -34.788
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -49.702
Dist. restrs. and SS energy: 2.616 (S_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: 80
Temperature: 1.000000
Total energy: -529.411475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.411475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.437544 (E_RNA)
where:
Base-Base interactions energy: -351.060
where: short stacking energy: -165.071
Base-Backbone interact. energy: 1.411
local terms energy: -181.787686
where:
bonds (distance) C4'-P energy: -32.151
bonds (distance) P-C4' energy: -32.221
flat angles C4'-P-C4' energy: -34.731
flat angles P-C4'-P energy: -29.147
tors. eta vs tors. theta energy: -53.537
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -537.264938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.264938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.263974 (E_RNA)
where:
Base-Base interactions energy: -359.782
where: short stacking energy: -159.495
Base-Backbone interact. energy: -0.878
local terms energy: -179.603717
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -31.646
flat angles C4'-P-C4' energy: -38.333
flat angles P-C4'-P energy: -27.410
tors. eta vs tors. theta energy: -54.277
Dist. restrs. and SS energy: 2.999 (S_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: 80
Temperature: 1.100000
Total energy: -543.947019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.947019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.511511 (E_RNA)
where:
Base-Base interactions energy: -359.850
where: short stacking energy: -171.490
Base-Backbone interact. energy: -0.301
local terms energy: -185.361042
where:
bonds (distance) C4'-P energy: -31.132
bonds (distance) P-C4' energy: -34.806
flat angles C4'-P-C4' energy: -34.736
flat angles P-C4'-P energy: -28.591
tors. eta vs tors. theta energy: -56.095
Dist. restrs. and SS energy: 1.564 (S_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: -431.807310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.807310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.057635 (E_RNA)
where:
Base-Base interactions energy: -297.299
where: short stacking energy: -129.196
Base-Backbone interact. energy: -0.062
local terms energy: -136.696658
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -18.469
tors. eta vs tors. theta energy: -34.325
Dist. restrs. and SS energy: 2.250 (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: 2
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -324.830568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.830568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.515586 (E_RNA)
where:
Base-Base interactions energy: -193.184
where: short stacking energy: -96.223
Base-Backbone interact. energy: 0.460
local terms energy: -134.792073
where:
bonds (distance) C4'-P energy: -33.645
bonds (distance) P-C4' energy: -31.980
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -14.055
tors. eta vs tors. theta energy: -24.145
Dist. restrs. and SS energy: 2.685 (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: 5
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -300.593534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.593534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.764112 (E_RNA)
where:
Base-Base interactions energy: -176.733
where: short stacking energy: -98.748
Base-Backbone interact. energy: -0.440
local terms energy: -125.592033
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -35.730
flat angles C4'-P-C4' energy: -20.630
flat angles P-C4'-P energy: -24.136
tors. eta vs tors. theta energy: -18.626
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -292.783589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.783589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.286251 (E_RNA)
where:
Base-Base interactions energy: -183.554
where: short stacking energy: -95.148
Base-Backbone interact. energy: 0.059
local terms energy: -111.790976
where:
bonds (distance) C4'-P energy: -30.793
bonds (distance) P-C4' energy: -22.910
flat angles C4'-P-C4' energy: -25.432
flat angles P-C4'-P energy: -9.526
tors. eta vs tors. theta energy: -23.130
Dist. restrs. and SS energy: 2.503 (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: 9
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -255.137511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.137511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.869946 (E_RNA)
where:
Base-Base interactions energy: -153.524
where: short stacking energy: -61.122
Base-Backbone interact. energy: -0.737
local terms energy: -108.609344
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -11.340
tors. eta vs tors. theta energy: -8.353
Dist. restrs. and SS energy: 7.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -599.753476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.753476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.624253 (E_RNA)
where:
Base-Base interactions energy: -426.515
where: short stacking energy: -170.318
Base-Backbone interact. energy: -1.546
local terms energy: -174.003569
where:
bonds (distance) C4'-P energy: -32.662
bonds (distance) P-C4' energy: -29.493
flat angles C4'-P-C4' energy: -37.142
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -51.191
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -566.239502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.239502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.024095 (E_RNA)
where:
Base-Base interactions energy: -373.765
where: short stacking energy: -163.118
Base-Backbone interact. energy: -0.275
local terms energy: -193.984239
where:
bonds (distance) C4'-P energy: -33.830
bonds (distance) P-C4' energy: -37.520
flat angles C4'-P-C4' energy: -41.173
flat angles P-C4'-P energy: -28.556
tors. eta vs tors. theta energy: -52.906
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -527.359709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.359709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.669068 (E_RNA)
where:
Base-Base interactions energy: -349.308
where: short stacking energy: -152.093
Base-Backbone interact. energy: -0.422
local terms energy: -179.939642
where:
bonds (distance) C4'-P energy: -31.232
bonds (distance) P-C4' energy: -35.923
flat angles C4'-P-C4' energy: -36.176
flat angles P-C4'-P energy: -29.423
tors. eta vs tors. theta energy: -47.186
Dist. restrs. and SS energy: 2.309 (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: 4
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -539.045475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.045475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.389081 (E_RNA)
where:
Base-Base interactions energy: -362.873
where: short stacking energy: -157.510
Base-Backbone interact. energy: -0.413
local terms energy: -178.237577
where:
bonds (distance) C4'-P energy: -35.181
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -33.973
flat angles P-C4'-P energy: -26.436
tors. eta vs tors. theta energy: -50.792
Dist. restrs. and SS energy: 2.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -528.879309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.879309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.310234 (E_RNA)
where:
Base-Base interactions energy: -356.844
where: short stacking energy: -159.198
Base-Backbone interact. energy: -0.098
local terms energy: -173.368990
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -32.588
flat angles C4'-P-C4' energy: -38.859
flat angles P-C4'-P energy: -27.473
tors. eta vs tors. theta energy: -50.539
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -434.107985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.107985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.042956 (E_RNA)
where:
Base-Base interactions energy: -277.486
where: short stacking energy: -131.464
Base-Backbone interact. energy: -0.477
local terms energy: -159.079816
where:
bonds (distance) C4'-P energy: -34.523
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -36.597
Dist. restrs. and SS energy: 2.935 (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: 2
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -324.733550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.733550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.816459 (E_RNA)
where:
Base-Base interactions energy: -200.834
where: short stacking energy: -100.844
Base-Backbone interact. energy: 0.561
local terms energy: -126.543420
where:
bonds (distance) C4'-P energy: -27.612
bonds (distance) P-C4' energy: -32.132
flat angles C4'-P-C4' energy: -28.683
flat angles P-C4'-P energy: -14.284
tors. eta vs tors. theta energy: -23.832
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -290.599581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.599581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.538708 (E_RNA)
where:
Base-Base interactions energy: -175.036
where: short stacking energy: -80.696
Base-Backbone interact. energy: -0.860
local terms energy: -117.669472
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -25.822
flat angles C4'-P-C4' energy: -37.830
flat angles P-C4'-P energy: -9.811
tors. eta vs tors. theta energy: -18.575
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -296.513765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.513765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.896760 (E_RNA)
where:
Base-Base interactions energy: -180.678
where: short stacking energy: -85.412
Base-Backbone interact. energy: 0.312
local terms energy: -119.531008
where:
bonds (distance) C4'-P energy: -19.724
bonds (distance) P-C4' energy: -30.160
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -20.310
tors. eta vs tors. theta energy: -20.489
Dist. restrs. and SS energy: 3.383 (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: 9
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -251.674950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.674950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.037356 (E_RNA)
where:
Base-Base interactions energy: -146.061
where: short stacking energy: -62.877
Base-Backbone interact. energy: -0.725
local terms energy: -115.251425
where:
bonds (distance) C4'-P energy: -30.408
bonds (distance) P-C4' energy: -35.302
flat angles C4'-P-C4' energy: -21.714
flat angles P-C4'-P energy: -15.807
tors. eta vs tors. theta energy: -12.021
Dist. restrs. and SS energy: 10.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -574.646006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.646006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.465625 (E_RNA)
where:
Base-Base interactions energy: -384.625
where: short stacking energy: -167.081
Base-Backbone interact. energy: -0.038
local terms energy: -191.803461
where:
bonds (distance) C4'-P energy: -35.566
bonds (distance) P-C4' energy: -35.969
flat angles C4'-P-C4' energy: -36.071
flat angles P-C4'-P energy: -28.509
tors. eta vs tors. theta energy: -55.689
Dist. restrs. and SS energy: 1.820 (S_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: -596.137749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.137749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.367341 (E_RNA)
where:
Base-Base interactions energy: -419.743
where: short stacking energy: -164.523
Base-Backbone interact. energy: 1.210
local terms energy: -180.438900
where:
bonds (distance) C4'-P energy: -33.715
bonds (distance) P-C4' energy: -35.375
flat angles C4'-P-C4' energy: -37.706
flat angles P-C4'-P energy: -22.924
tors. eta vs tors. theta energy: -50.718
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -518.499390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.499390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.748893 (E_RNA)
where:
Base-Base interactions energy: -347.248
where: short stacking energy: -142.880
Base-Backbone interact. energy: -0.399
local terms energy: -174.102676
where:
bonds (distance) C4'-P energy: -29.846
bonds (distance) P-C4' energy: -33.452
flat angles C4'-P-C4' energy: -38.068
flat angles P-C4'-P energy: -26.110
tors. eta vs tors. theta energy: -46.626
Dist. restrs. and SS energy: 3.250 (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: 7
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -567.873318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.873318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.752498 (E_RNA)
where:
Base-Base interactions energy: -393.830
where: short stacking energy: -171.703
Base-Backbone interact. energy: 0.149
local terms energy: -177.096451
where:
bonds (distance) C4'-P energy: -23.102
bonds (distance) P-C4' energy: -34.270
flat angles C4'-P-C4' energy: -34.784
flat angles P-C4'-P energy: -29.667
tors. eta vs tors. theta energy: -55.273
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -475.467514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.467514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.486968 (E_RNA)
where:
Base-Base interactions energy: -314.340
where: short stacking energy: -143.182
Base-Backbone interact. energy: -0.437
local terms energy: -162.710184
where:
bonds (distance) C4'-P energy: -34.230
bonds (distance) P-C4' energy: -25.187
flat angles C4'-P-C4' energy: -36.720
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -41.834
Dist. restrs. and SS energy: 2.019 (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: 1
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -504.556623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.556623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.010149 (E_RNA)
where:
Base-Base interactions energy: -350.099
where: short stacking energy: -145.833
Base-Backbone interact. energy: 0.083
local terms energy: -158.104304
where:
bonds (distance) C4'-P energy: -33.286
bonds (distance) P-C4' energy: -29.128
flat angles C4'-P-C4' energy: -25.753
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -48.982
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -361.961624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.961624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.720661 (E_RNA)
where:
Base-Base interactions energy: -230.201
where: short stacking energy: -101.743
Base-Backbone interact. energy: -0.762
local terms energy: -132.757787
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -37.036
flat angles C4'-P-C4' energy: -30.042
flat angles P-C4'-P energy: -16.715
tors. eta vs tors. theta energy: -18.967
Dist. restrs. and SS energy: 1.759 (S_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: 82
Temperature: 1.250000
Total energy: -284.371133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.371133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.320405 (E_RNA)
where:
Base-Base interactions energy: -172.940
where: short stacking energy: -74.281
Base-Backbone interact. energy: -0.284
local terms energy: -113.582885
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -28.928
flat angles C4'-P-C4' energy: -25.552
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -12.614
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -252.835819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.835819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.447232 (E_RNA)
where:
Base-Base interactions energy: -143.206
where: short stacking energy: -68.010
Base-Backbone interact. energy: 1.739
local terms energy: -114.980265
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -34.611
flat angles P-C4'-P energy: -16.997
tors. eta vs tors. theta energy: -10.938
Dist. restrs. and SS energy: 3.611 (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: 82
Temperature: 1.350000
Total energy: -279.123565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.123565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.972770 (E_RNA)
where:
Base-Base interactions energy: -168.441
where: short stacking energy: -92.439
Base-Backbone interact. energy: -0.237
local terms energy: -112.295752
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -27.648
flat angles C4'-P-C4' energy: -24.048
flat angles P-C4'-P energy: -16.577
tors. eta vs tors. theta energy: -14.654
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -586.826386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.826386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.311966 (E_RNA)
where:
Base-Base interactions energy: -406.145
where: short stacking energy: -181.743
Base-Backbone interact. energy: -0.008
local terms energy: -182.158616
where:
bonds (distance) C4'-P energy: -36.438
bonds (distance) P-C4' energy: -33.356
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -58.286
Dist. restrs. and SS energy: 1.486 (S_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: -576.197936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.197936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.677999 (E_RNA)
where:
Base-Base interactions energy: -417.592
where: short stacking energy: -153.131
Base-Backbone interact. energy: 5.386
local terms energy: -166.424738
where:
bonds (distance) C4'-P energy: -34.250
bonds (distance) P-C4' energy: -32.584
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -24.131
tors. eta vs tors. theta energy: -45.106
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -545.964180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.964180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.557171 (E_RNA)
where:
Base-Base interactions energy: -370.447
where: short stacking energy: -161.078
Base-Backbone interact. energy: -0.197
local terms energy: -176.913502
where:
bonds (distance) C4'-P energy: -32.780
bonds (distance) P-C4' energy: -37.650
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -49.318
Dist. restrs. and SS energy: 1.593 (S_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: 83
Temperature: 1.050000
Total energy: -546.214230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.214230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.070791 (E_RNA)
where:
Base-Base interactions energy: -373.431
where: short stacking energy: -168.404
Base-Backbone interact. energy: -0.029
local terms energy: -174.888330
where:
bonds (distance) C4'-P energy: -30.573
bonds (distance) P-C4' energy: -32.206
flat angles C4'-P-C4' energy: -30.011
flat angles P-C4'-P energy: -27.567
tors. eta vs tors. theta energy: -54.531
Dist. restrs. and SS energy: 1.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -471.879709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.879709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.489810 (E_RNA)
where:
Base-Base interactions energy: -312.579
where: short stacking energy: -141.317
Base-Backbone interact. energy: -0.145
local terms energy: -161.765499
where:
bonds (distance) C4'-P energy: -27.960
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -33.745
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -45.549
Dist. restrs. and SS energy: 2.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -513.601847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.601847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.885460 (E_RNA)
where:
Base-Base interactions energy: -345.050
where: short stacking energy: -150.631
Base-Backbone interact. energy: -0.222
local terms energy: -171.612830
where:
bonds (distance) C4'-P energy: -33.101
bonds (distance) P-C4' energy: -31.801
flat angles C4'-P-C4' energy: -28.543
flat angles P-C4'-P energy: -23.904
tors. eta vs tors. theta energy: -54.264
Dist. restrs. and SS energy: 3.284 (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: 2
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -350.410486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.410486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.061385 (E_RNA)
where:
Base-Base interactions energy: -224.262
where: short stacking energy: -99.691
Base-Backbone interact. energy: -0.276
local terms energy: -128.523155
where:
bonds (distance) C4'-P energy: -30.003
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -23.869
flat angles P-C4'-P energy: -16.374
tors. eta vs tors. theta energy: -28.378
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -304.598185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.598185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.002755 (E_RNA)
where:
Base-Base interactions energy: -187.256
where: short stacking energy: -83.282
Base-Backbone interact. energy: -0.443
local terms energy: -119.303772
where:
bonds (distance) C4'-P energy: -23.814
bonds (distance) P-C4' energy: -33.693
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -15.556
tors. eta vs tors. theta energy: -13.560
Dist. restrs. and SS energy: 2.405 (S_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: 83
Temperature: 1.300000
Total energy: -252.268004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.268004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.084465 (E_RNA)
where:
Base-Base interactions energy: -130.270
where: short stacking energy: -67.895
Base-Backbone interact. energy: 0.545
local terms energy: -126.359470
where:
bonds (distance) C4'-P energy: -32.396
bonds (distance) P-C4' energy: -34.247
flat angles C4'-P-C4' energy: -21.341
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -17.118
Dist. restrs. and SS energy: 3.816 (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: 5
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -230.915795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.915795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.662501 (E_RNA)
where:
Base-Base interactions energy: -136.514
where: short stacking energy: -67.445
Base-Backbone interact. energy: -1.305
local terms energy: -97.843545
where:
bonds (distance) C4'-P energy: -19.208
bonds (distance) P-C4' energy: -34.690
flat angles C4'-P-C4' energy: -26.065
flat angles P-C4'-P energy: -15.444
tors. eta vs tors. theta energy: -2.436
Dist. restrs. and SS energy: 4.747 (S_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: 84
Temperature: 0.900000
Total energy: -585.455456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.455456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.610198 (E_RNA)
where:
Base-Base interactions energy: -393.157
where: short stacking energy: -183.708
Base-Backbone interact. energy: -0.016
local terms energy: -194.436694
where:
bonds (distance) C4'-P energy: -31.605
bonds (distance) P-C4' energy: -37.343
flat angles C4'-P-C4' energy: -38.369
flat angles P-C4'-P energy: -27.901
tors. eta vs tors. theta energy: -59.220
Dist. restrs. and SS energy: 2.155 (S_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: 84
Temperature: 0.950000
Total energy: -586.906964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.906964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.241897 (E_RNA)
where:
Base-Base interactions energy: -418.732
where: short stacking energy: -158.794
Base-Backbone interact. energy: -1.113
local terms energy: -169.396595
where:
bonds (distance) C4'-P energy: -33.137
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -47.635
Dist. restrs. and SS energy: 2.335 (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: 7
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -552.023923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.023923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.669718 (E_RNA)
where:
Base-Base interactions energy: -380.962
where: short stacking energy: -169.411
Base-Backbone interact. energy: -0.141
local terms energy: -172.592563
where:
bonds (distance) C4'-P energy: -30.437
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -37.156
flat angles P-C4'-P energy: -23.700
tors. eta vs tors. theta energy: -55.002
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -556.255181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.255181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.264969 (E_RNA)
where:
Base-Base interactions energy: -380.074
where: short stacking energy: -161.631
Base-Backbone interact. energy: -0.012
local terms energy: -178.179100
where:
bonds (distance) C4'-P energy: -31.686
bonds (distance) P-C4' energy: -36.059
flat angles C4'-P-C4' energy: -35.329
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -52.718
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -517.396430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.396430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.590147 (E_RNA)
where:
Base-Base interactions energy: -348.156
where: short stacking energy: -151.935
Base-Backbone interact. energy: -0.473
local terms energy: -170.961384
where:
bonds (distance) C4'-P energy: -34.796
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -34.846
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -47.860
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -465.358811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.358811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.194569 (E_RNA)
where:
Base-Base interactions energy: -307.525
where: short stacking energy: -136.634
Base-Backbone interact. energy: -0.179
local terms energy: -159.490525
where:
bonds (distance) C4'-P energy: -31.581
bonds (distance) P-C4' energy: -27.607
flat angles C4'-P-C4' energy: -37.982
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -37.302
Dist. restrs. and SS energy: 1.836 (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: 2
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -330.865479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.865479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.993950 (E_RNA)
where:
Base-Base interactions energy: -218.480
where: short stacking energy: -97.831
Base-Backbone interact. energy: -0.182
local terms energy: -115.331326
where:
bonds (distance) C4'-P energy: -21.104
bonds (distance) P-C4' energy: -23.415
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -21.320
Dist. restrs. and SS energy: 3.128 (S_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: 84
Temperature: 1.250000
Total energy: -310.275716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.275716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.453400 (E_RNA)
where:
Base-Base interactions energy: -182.301
where: short stacking energy: -98.130
Base-Backbone interact. energy: -1.039
local terms energy: -130.113920
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -28.280
flat angles P-C4'-P energy: -19.416
tors. eta vs tors. theta energy: -24.463
Dist. restrs. and SS energy: 3.178 (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: 9
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -273.405247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.405247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.006511 (E_RNA)
where:
Base-Base interactions energy: -160.381
where: short stacking energy: -65.397
Base-Backbone interact. energy: 1.335
local terms energy: -118.960506
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -28.132
flat angles C4'-P-C4' energy: -36.267
flat angles P-C4'-P energy: -14.536
tors. eta vs tors. theta energy: -16.661
Dist. restrs. and SS energy: 4.601 (S_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: -221.719213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.719213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.347201 (E_RNA)
where:
Base-Base interactions energy: -110.497
where: short stacking energy: -63.667
Base-Backbone interact. energy: -0.001
local terms energy: -114.849681
where:
bonds (distance) C4'-P energy: -31.921
bonds (distance) P-C4' energy: -34.134
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -12.816
tors. eta vs tors. theta energy: -9.926
Dist. restrs. and SS energy: 3.628 (S_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: 85
Temperature: 0.900000
Total energy: -591.665887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.665887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.891214 (E_RNA)
where:
Base-Base interactions energy: -404.731
where: short stacking energy: -185.126
Base-Backbone interact. energy: -0.076
local terms energy: -189.083590
where:
bonds (distance) C4'-P energy: -29.830
bonds (distance) P-C4' energy: -32.462
flat angles C4'-P-C4' energy: -37.923
flat angles P-C4'-P energy: -29.458
tors. eta vs tors. theta energy: -59.410
Dist. restrs. and SS energy: 2.225 (S_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: -568.218382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.218382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.491966 (E_RNA)
where:
Base-Base interactions energy: -392.559
where: short stacking energy: -169.799
Base-Backbone interact. energy: -0.026
local terms energy: -177.906578
where:
bonds (distance) C4'-P energy: -29.736
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -35.204
flat angles P-C4'-P energy: -27.997
tors. eta vs tors. theta energy: -55.998
Dist. restrs. and SS energy: 2.274 (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: 3
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -577.594026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.594026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.334967 (E_RNA)
where:
Base-Base interactions energy: -407.032
where: short stacking energy: -163.745
Base-Backbone interact. energy: -0.753
local terms energy: -171.550097
where:
bonds (distance) C4'-P energy: -33.956
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -38.271
flat angles P-C4'-P energy: -20.744
tors. eta vs tors. theta energy: -49.306
Dist. restrs. and SS energy: 1.741 (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: 1
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -558.072404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.072404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.131211 (E_RNA)
where:
Base-Base interactions energy: -374.144
where: short stacking energy: -178.602
Base-Backbone interact. energy: -0.249
local terms energy: -186.737935
where:
bonds (distance) C4'-P energy: -34.106
bonds (distance) P-C4' energy: -34.334
flat angles C4'-P-C4' energy: -39.772
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -55.083
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -524.699439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.699439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.227010 (E_RNA)
where:
Base-Base interactions energy: -342.555
where: short stacking energy: -158.512
Base-Backbone interact. energy: -0.068
local terms energy: -182.604232
where:
bonds (distance) C4'-P energy: -37.037
bonds (distance) P-C4' energy: -35.314
flat angles C4'-P-C4' energy: -38.224
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -51.411
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -468.635573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.635573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.519028 (E_RNA)
where:
Base-Base interactions energy: -314.695
where: short stacking energy: -127.050
Base-Backbone interact. energy: -0.227
local terms energy: -155.597133
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -24.855
tors. eta vs tors. theta energy: -42.338
Dist. restrs. and SS energy: 1.883 (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: 2
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -344.677122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.677122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.985213 (E_RNA)
where:
Base-Base interactions energy: -222.360
where: short stacking energy: -98.763
Base-Backbone interact. energy: -0.542
local terms energy: -124.083310
where:
bonds (distance) C4'-P energy: -21.247
bonds (distance) P-C4' energy: -41.137
flat angles C4'-P-C4' energy: -28.688
flat angles P-C4'-P energy: -16.842
tors. eta vs tors. theta energy: -16.170
Dist. restrs. and SS energy: 2.308 (S_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: 85
Temperature: 1.250000
Total energy: -318.765715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.765715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.939215 (E_RNA)
where:
Base-Base interactions energy: -200.782
where: short stacking energy: -104.477
Base-Backbone interact. energy: 0.821
local terms energy: -120.977811
where:
bonds (distance) C4'-P energy: -19.632
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -27.521
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: -27.654
Dist. restrs. and SS energy: 2.174 (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: 9
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -292.926271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.926271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.893936 (E_RNA)
where:
Base-Base interactions energy: -177.767
where: short stacking energy: -73.841
Base-Backbone interact. energy: -1.156
local terms energy: -116.970760
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -31.411
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -17.203
tors. eta vs tors. theta energy: -9.627
Dist. restrs. and SS energy: 2.968 (S_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: -247.128173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.128173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.595949 (E_RNA)
where:
Base-Base interactions energy: -129.564
where: short stacking energy: -56.057
Base-Backbone interact. energy: -1.036
local terms energy: -121.996483
where:
bonds (distance) C4'-P energy: -33.819
bonds (distance) P-C4' energy: -24.010
flat angles C4'-P-C4' energy: -36.217
flat angles P-C4'-P energy: -25.182
tors. eta vs tors. theta energy: -2.769
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: 1, replica: 7
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -578.231778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.231778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.282610 (E_RNA)
where:
Base-Base interactions energy: -389.769
where: short stacking energy: -164.789
Base-Backbone interact. energy: -0.356
local terms energy: -190.157269
where:
bonds (distance) C4'-P energy: -32.737
bonds (distance) P-C4' energy: -36.059
flat angles C4'-P-C4' energy: -38.100
flat angles P-C4'-P energy: -27.611
tors. eta vs tors. theta energy: -55.650
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -569.710754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.710754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.525500 (E_RNA)
where:
Base-Base interactions energy: -391.409
where: short stacking energy: -174.174
Base-Backbone interact. energy: -0.016
local terms energy: -180.099853
where:
bonds (distance) C4'-P energy: -32.457
bonds (distance) P-C4' energy: -32.568
flat angles C4'-P-C4' energy: -34.130
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -54.965
Dist. restrs. and SS energy: 1.815 (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: 1
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -566.040952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.040952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.497398 (E_RNA)
where:
Base-Base interactions energy: -394.457
where: short stacking energy: -186.293
Base-Backbone interact. energy: 2.060
local terms energy: -177.100590
where:
bonds (distance) C4'-P energy: -34.651
bonds (distance) P-C4' energy: -33.072
flat angles C4'-P-C4' energy: -36.976
flat angles P-C4'-P energy: -15.365
tors. eta vs tors. theta energy: -57.037
Dist. restrs. and SS energy: 3.456 (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: 3
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -542.157309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.157309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.859871 (E_RNA)
where:
Base-Base interactions energy: -388.769
where: short stacking energy: -153.717
Base-Backbone interact. energy: -0.566
local terms energy: -154.525017
where:
bonds (distance) C4'-P energy: -27.209
bonds (distance) P-C4' energy: -32.956
flat angles C4'-P-C4' energy: -34.611
flat angles P-C4'-P energy: -15.806
tors. eta vs tors. theta energy: -43.942
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -520.803883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.803883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.263438 (E_RNA)
where:
Base-Base interactions energy: -363.715
where: short stacking energy: -159.205
Base-Backbone interact. energy: -0.390
local terms energy: -158.158633
where:
bonds (distance) C4'-P energy: -21.186
bonds (distance) P-C4' energy: -32.867
flat angles C4'-P-C4' energy: -32.478
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -49.408
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -463.614267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.614267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.287708 (E_RNA)
where:
Base-Base interactions energy: -307.614
where: short stacking energy: -146.401
Base-Backbone interact. energy: -0.147
local terms energy: -158.526861
where:
bonds (distance) C4'-P energy: -27.277
bonds (distance) P-C4' energy: -27.435
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -48.467
Dist. restrs. and SS energy: 2.673 (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: 2
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -374.786765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.786765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.202617 (E_RNA)
where:
Base-Base interactions energy: -239.507
where: short stacking energy: -103.621
Base-Backbone interact. energy: -1.262
local terms energy: -136.434109
where:
bonds (distance) C4'-P energy: -27.265
bonds (distance) P-C4' energy: -34.107
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -26.895
tors. eta vs tors. theta energy: -18.379
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -310.398670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.398670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.897699 (E_RNA)
where:
Base-Base interactions energy: -187.375
where: short stacking energy: -88.278
Base-Backbone interact. energy: 0.141
local terms energy: -126.102529
where:
bonds (distance) C4'-P energy: -28.916
bonds (distance) P-C4' energy: -31.277
flat angles C4'-P-C4' energy: -31.438
flat angles P-C4'-P energy: -15.458
tors. eta vs tors. theta energy: -19.013
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -299.538040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.538040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.416681 (E_RNA)
where:
Base-Base interactions energy: -187.948
where: short stacking energy: -87.253
Base-Backbone interact. energy: -0.567
local terms energy: -118.901710
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -37.071
flat angles C4'-P-C4' energy: -23.664
flat angles P-C4'-P energy: -15.353
tors. eta vs tors. theta energy: -16.479
Dist. restrs. and SS energy: 7.879 (S_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: -277.191522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.191522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.183077 (E_RNA)
where:
Base-Base interactions energy: -165.332
where: short stacking energy: -80.893
Base-Backbone interact. energy: -0.704
local terms energy: -113.147665
where:
bonds (distance) C4'-P energy: -20.163
bonds (distance) P-C4' energy: -30.864
flat angles C4'-P-C4' energy: -31.037
flat angles P-C4'-P energy: -11.889
tors. eta vs tors. theta energy: -19.195
Dist. restrs. and SS energy: 1.992 (S_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: -588.271740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.271740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.905798 (E_RNA)
where:
Base-Base interactions energy: -401.506
where: short stacking energy: -180.746
Base-Backbone interact. energy: -0.676
local terms energy: -188.723497
where:
bonds (distance) C4'-P energy: -30.975
bonds (distance) P-C4' energy: -35.754
flat angles C4'-P-C4' energy: -36.414
flat angles P-C4'-P energy: -28.375
tors. eta vs tors. theta energy: -57.205
Dist. restrs. and SS energy: 2.634 (S_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: 87
Temperature: 0.950000
Total energy: -570.172292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.172292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.033645 (E_RNA)
where:
Base-Base interactions energy: -379.460
where: short stacking energy: -163.800
Base-Backbone interact. energy: 0.720
local terms energy: -194.292858
where:
bonds (distance) C4'-P energy: -37.634
bonds (distance) P-C4' energy: -35.948
flat angles C4'-P-C4' energy: -39.398
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -55.747
Dist. restrs. and SS energy: 2.861 (S_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: 87
Temperature: 1.000000
Total energy: -550.724428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.724428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.507563 (E_RNA)
where:
Base-Base interactions energy: -374.237
where: short stacking energy: -172.719
Base-Backbone interact. energy: -0.083
local terms energy: -180.416280
where:
bonds (distance) C4'-P energy: -29.855
bonds (distance) P-C4' energy: -34.740
flat angles C4'-P-C4' energy: -37.172
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -52.498
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -555.405673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.405673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.325053 (E_RNA)
where:
Base-Base interactions energy: -406.335
where: short stacking energy: -155.901
Base-Backbone interact. energy: -0.596
local terms energy: -152.387533
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -25.912
tors. eta vs tors. theta energy: -45.895
Dist. restrs. and SS energy: 1.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -515.914575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.914575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.514558 (E_RNA)
where:
Base-Base interactions energy: -346.008
where: short stacking energy: -160.933
Base-Backbone interact. energy: -0.101
local terms energy: -171.405350
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -31.224
flat angles C4'-P-C4' energy: -37.760
flat angles P-C4'-P energy: -25.995
tors. eta vs tors. theta energy: -49.123
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -471.546503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.546503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.487385 (E_RNA)
where:
Base-Base interactions energy: -314.067
where: short stacking energy: -145.649
Base-Backbone interact. energy: -0.427
local terms energy: -158.992594
where:
bonds (distance) C4'-P energy: -30.106
bonds (distance) P-C4' energy: -35.601
flat angles C4'-P-C4' energy: -25.679
flat angles P-C4'-P energy: -19.515
tors. eta vs tors. theta energy: -48.092
Dist. restrs. and SS energy: 1.941 (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: 2
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -387.562542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.562542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.411918 (E_RNA)
where:
Base-Base interactions energy: -254.500
where: short stacking energy: -108.815
Base-Backbone interact. energy: 1.302
local terms energy: -137.213741
where:
bonds (distance) C4'-P energy: -25.587
bonds (distance) P-C4' energy: -30.748
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -16.695
tors. eta vs tors. theta energy: -32.549
Dist. restrs. and SS energy: 2.849 (S_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: 87
Temperature: 1.250000
Total energy: -323.205614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.205614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.991045 (E_RNA)
where:
Base-Base interactions energy: -214.697
where: short stacking energy: -99.794
Base-Backbone interact. energy: -0.213
local terms energy: -116.081412
where:
bonds (distance) C4'-P energy: -21.901
bonds (distance) P-C4' energy: -23.599
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -18.649
Dist. restrs. and SS energy: 7.785 (S_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: 87
Temperature: 1.300000
Total energy: -278.704408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.704408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.835006 (E_RNA)
where:
Base-Base interactions energy: -164.356
where: short stacking energy: -70.305
Base-Backbone interact. energy: -0.727
local terms energy: -116.201558
where:
bonds (distance) C4'-P energy: -26.192
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -35.218
flat angles P-C4'-P energy: -19.389
tors. eta vs tors. theta energy: -11.869
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -273.015074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.015074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.611764 (E_RNA)
where:
Base-Base interactions energy: -168.028
where: short stacking energy: -75.940
Base-Backbone interact. energy: 0.908
local terms energy: -108.491768
where:
bonds (distance) C4'-P energy: -21.444
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -18.015
tors. eta vs tors. theta energy: -10.558
Dist. restrs. and SS energy: 2.597 (S_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: 88
Temperature: 0.900000
Total energy: -592.091697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.091697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.755821 (E_RNA)
where:
Base-Base interactions energy: -401.628
where: short stacking energy: -175.877
Base-Backbone interact. energy: -0.492
local terms energy: -192.635557
where:
bonds (distance) C4'-P energy: -32.637
bonds (distance) P-C4' energy: -35.044
flat angles C4'-P-C4' energy: -36.142
flat angles P-C4'-P energy: -28.020
tors. eta vs tors. theta energy: -60.793
Dist. restrs. and SS energy: 2.664 (S_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: 88
Temperature: 0.950000
Total energy: -558.566433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.566433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.216840 (E_RNA)
where:
Base-Base interactions energy: -381.228
where: short stacking energy: -165.130
Base-Backbone interact. energy: -0.236
local terms energy: -179.923245
where:
bonds (distance) C4'-P energy: -36.880
bonds (distance) P-C4' energy: -35.825
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -52.555
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -552.970987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.970987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.746189 (E_RNA)
where:
Base-Base interactions energy: -368.147
where: short stacking energy: -176.179
Base-Backbone interact. energy: -0.475
local terms energy: -186.123496
where:
bonds (distance) C4'-P energy: -31.155
bonds (distance) P-C4' energy: -36.876
flat angles C4'-P-C4' energy: -41.535
flat angles P-C4'-P energy: -22.004
tors. eta vs tors. theta energy: -54.553
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -550.308693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.308693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.943554 (E_RNA)
where:
Base-Base interactions energy: -388.689
where: short stacking energy: -155.051
Base-Backbone interact. energy: 0.577
local terms energy: -165.090543
where:
bonds (distance) C4'-P energy: -24.437
bonds (distance) P-C4' energy: -36.922
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -26.862
tors. eta vs tors. theta energy: -44.962
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -508.313991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.313991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.716394 (E_RNA)
where:
Base-Base interactions energy: -347.503
where: short stacking energy: -154.034
Base-Backbone interact. energy: -0.172
local terms energy: -162.041566
where:
bonds (distance) C4'-P energy: -25.001
bonds (distance) P-C4' energy: -35.696
flat angles C4'-P-C4' energy: -34.441
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -48.475
Dist. restrs. and SS energy: 1.402 (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: 10
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -449.882000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.882000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.079316 (E_RNA)
where:
Base-Base interactions energy: -309.318
where: short stacking energy: -135.281
Base-Backbone interact. energy: -0.210
local terms energy: -142.551753
where:
bonds (distance) C4'-P energy: -26.494
bonds (distance) P-C4' energy: -32.475
flat angles C4'-P-C4' energy: -33.758
flat angles P-C4'-P energy: -16.805
tors. eta vs tors. theta energy: -33.018
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -392.074026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.074026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.154864 (E_RNA)
where:
Base-Base interactions energy: -246.451
where: short stacking energy: -113.362
Base-Backbone interact. energy: 0.959
local terms energy: -148.662590
where:
bonds (distance) C4'-P energy: -33.099
bonds (distance) P-C4' energy: -33.094
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -19.911
tors. eta vs tors. theta energy: -30.047
Dist. restrs. and SS energy: 2.081 (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: 9
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -283.909045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.909045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.097187 (E_RNA)
where:
Base-Base interactions energy: -165.028
where: short stacking energy: -62.678
Base-Backbone interact. energy: 2.361
local terms energy: -127.429407
where:
bonds (distance) C4'-P energy: -29.883
bonds (distance) P-C4' energy: -33.043
flat angles C4'-P-C4' energy: -35.656
flat angles P-C4'-P energy: -17.880
tors. eta vs tors. theta energy: -10.968
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: 88
Temperature: 1.300000
Total energy: -318.625657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.625657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.189825 (E_RNA)
where:
Base-Base interactions energy: -175.935
where: short stacking energy: -76.143
Base-Backbone interact. energy: -0.605
local terms energy: -144.650033
where:
bonds (distance) C4'-P energy: -38.776
bonds (distance) P-C4' energy: -34.652
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -18.858
tors. eta vs tors. theta energy: -19.152
Dist. restrs. and SS energy: 2.564 (S_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: 88
Temperature: 1.350000
Total energy: -294.532831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.532831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.064212 (E_RNA)
where:
Base-Base interactions energy: -189.294
where: short stacking energy: -105.154
Base-Backbone interact. energy: -0.409
local terms energy: -106.360495
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -31.135
flat angles C4'-P-C4' energy: -23.094
flat angles P-C4'-P energy: -10.475
tors. eta vs tors. theta energy: -21.611
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -580.959058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.959058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.501598 (E_RNA)
where:
Base-Base interactions energy: -399.592
where: short stacking energy: -176.383
Base-Backbone interact. energy: -0.060
local terms energy: -183.849296
where:
bonds (distance) C4'-P energy: -34.992
bonds (distance) P-C4' energy: -30.902
flat angles C4'-P-C4' energy: -39.020
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -58.027
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -556.503177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.503177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.317340 (E_RNA)
where:
Base-Base interactions energy: -378.218
where: short stacking energy: -169.892
Base-Backbone interact. energy: -0.462
local terms energy: -179.637526
where:
bonds (distance) C4'-P energy: -30.588
bonds (distance) P-C4' energy: -30.660
flat angles C4'-P-C4' energy: -35.686
flat angles P-C4'-P energy: -27.410
tors. eta vs tors. theta energy: -55.293
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -557.452076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.452076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.690489 (E_RNA)
where:
Base-Base interactions energy: -374.578
where: short stacking energy: -165.148
Base-Backbone interact. energy: -0.587
local terms energy: -184.542034
where:
bonds (distance) C4'-P energy: -31.584
bonds (distance) P-C4' energy: -34.008
flat angles C4'-P-C4' energy: -35.522
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -59.627
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -546.249289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.249289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.163481 (E_RNA)
where:
Base-Base interactions energy: -391.592
where: short stacking energy: -161.829
Base-Backbone interact. energy: -0.631
local terms energy: -155.886603
where:
bonds (distance) C4'-P energy: -30.134
bonds (distance) P-C4' energy: -31.553
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -19.113
tors. eta vs tors. theta energy: -45.131
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -529.131809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.131809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.893886 (E_RNA)
where:
Base-Base interactions energy: -368.050
where: short stacking energy: -162.216
Base-Backbone interact. energy: -0.583
local terms energy: -163.261010
where:
bonds (distance) C4'-P energy: -30.653
bonds (distance) P-C4' energy: -34.633
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -18.921
tors. eta vs tors. theta energy: -51.136
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -428.455858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.455858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.469964 (E_RNA)
where:
Base-Base interactions energy: -286.278
where: short stacking energy: -126.206
Base-Backbone interact. energy: -0.860
local terms energy: -144.331974
where:
bonds (distance) C4'-P energy: -31.807
bonds (distance) P-C4' energy: -34.330
flat angles C4'-P-C4' energy: -26.510
flat angles P-C4'-P energy: -21.223
tors. eta vs tors. theta energy: -30.462
Dist. restrs. and SS energy: 3.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -399.543053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.543053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.362601 (E_RNA)
where:
Base-Base interactions energy: -260.457
where: short stacking energy: -109.988
Base-Backbone interact. energy: -0.662
local terms energy: -142.243159
where:
bonds (distance) C4'-P energy: -29.094
bonds (distance) P-C4' energy: -33.994
flat angles C4'-P-C4' energy: -23.617
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -34.619
Dist. restrs. and SS energy: 3.820 (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: 5
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -304.824841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.824841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.100933 (E_RNA)
where:
Base-Base interactions energy: -175.486
where: short stacking energy: -88.728
Base-Backbone interact. energy: -0.070
local terms energy: -131.544549
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -38.290
flat angles C4'-P-C4' energy: -27.418
flat angles P-C4'-P energy: -16.817
tors. eta vs tors. theta energy: -22.808
Dist. restrs. and SS energy: 2.276 (S_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: 89
Temperature: 1.300000
Total energy: -320.206256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.206256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.745397 (E_RNA)
where:
Base-Base interactions energy: -206.372
where: short stacking energy: -96.555
Base-Backbone interact. energy: -1.177
local terms energy: -118.196604
where:
bonds (distance) C4'-P energy: -18.950
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -29.202
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -22.086
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: 10, replica: 8
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -239.256919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.256919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.562461 (E_RNA)
where:
Base-Base interactions energy: -135.010
where: short stacking energy: -65.779
Base-Backbone interact. energy: -0.835
local terms energy: -105.716986
where:
bonds (distance) C4'-P energy: -25.902
bonds (distance) P-C4' energy: -33.898
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -5.388
tors. eta vs tors. theta energy: -8.558
Dist. restrs. and SS energy: 2.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -578.350393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.350393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.864109 (E_RNA)
where:
Base-Base interactions energy: -396.207
where: short stacking energy: -175.374
Base-Backbone interact. energy: -0.009
local terms energy: -184.295362
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -36.348
flat angles C4'-P-C4' energy: -38.567
flat angles P-C4'-P energy: -22.716
tors. eta vs tors. theta energy: -59.960
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -560.222001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.222001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.161838 (E_RNA)
where:
Base-Base interactions energy: -380.987
where: short stacking energy: -165.134
Base-Backbone interact. energy: -0.070
local terms energy: -181.104816
where:
bonds (distance) C4'-P energy: -36.254
bonds (distance) P-C4' energy: -29.668
flat angles C4'-P-C4' energy: -36.047
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -56.404
Dist. restrs. and SS energy: 1.940 (S_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: -556.078732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.078732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.412188 (E_RNA)
where:
Base-Base interactions energy: -400.979
where: short stacking energy: -152.484
Base-Backbone interact. energy: -0.267
local terms energy: -156.166488
where:
bonds (distance) C4'-P energy: -32.677
bonds (distance) P-C4' energy: -26.579
flat angles C4'-P-C4' energy: -28.952
flat angles P-C4'-P energy: -21.555
tors. eta vs tors. theta energy: -46.404
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -537.642327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.642327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.124026 (E_RNA)
where:
Base-Base interactions energy: -367.998
where: short stacking energy: -165.512
Base-Backbone interact. energy: -0.188
local terms energy: -170.938681
where:
bonds (distance) C4'-P energy: -35.920
bonds (distance) P-C4' energy: -34.524
flat angles C4'-P-C4' energy: -35.027
flat angles P-C4'-P energy: -15.948
tors. eta vs tors. theta energy: -49.520
Dist. restrs. and SS energy: 1.482 (S_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: -539.404244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.404244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.271313 (E_RNA)
where:
Base-Base interactions energy: -378.097
where: short stacking energy: -169.745
Base-Backbone interact. energy: -0.092
local terms energy: -164.082288
where:
bonds (distance) C4'-P energy: -29.164
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -53.134
Dist. restrs. and SS energy: 2.867 (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: 2
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -440.106070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.106070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.228907 (E_RNA)
where:
Base-Base interactions energy: -302.322
where: short stacking energy: -124.985
Base-Backbone interact. energy: 0.738
local terms energy: -140.645095
where:
bonds (distance) C4'-P energy: -30.223
bonds (distance) P-C4' energy: -24.674
flat angles C4'-P-C4' energy: -27.426
flat angles P-C4'-P energy: -25.346
tors. eta vs tors. theta energy: -32.976
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -412.575043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.575043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.277581 (E_RNA)
where:
Base-Base interactions energy: -268.714
where: short stacking energy: -132.641
Base-Backbone interact. energy: 0.086
local terms energy: -146.649524
where:
bonds (distance) C4'-P energy: -21.152
bonds (distance) P-C4' energy: -31.546
flat angles C4'-P-C4' energy: -31.766
flat angles P-C4'-P energy: -23.103
tors. eta vs tors. theta energy: -39.082
Dist. restrs. and SS energy: 2.703 (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: 5
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -293.858632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.858632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.308353 (E_RNA)
where:
Base-Base interactions energy: -174.467
where: short stacking energy: -91.303
Base-Backbone interact. energy: -0.596
local terms energy: -121.245158
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -27.453
flat angles C4'-P-C4' energy: -30.731
flat angles P-C4'-P energy: -18.793
tors. eta vs tors. theta energy: -17.536
Dist. restrs. and SS energy: 2.450 (S_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: 90
Temperature: 1.300000
Total energy: -267.257400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.257400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.582111 (E_RNA)
where:
Base-Base interactions energy: -134.750
where: short stacking energy: -70.067
Base-Backbone interact. energy: 0.594
local terms energy: -135.425732
where:
bonds (distance) C4'-P energy: -33.090
bonds (distance) P-C4' energy: -37.880
flat angles C4'-P-C4' energy: -27.166
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -14.258
Dist. restrs. and SS energy: 2.325 (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: 9
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -258.329777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.329777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.535965 (E_RNA)
where:
Base-Base interactions energy: -150.190
where: short stacking energy: -63.835
Base-Backbone interact. energy: -0.523
local terms energy: -110.822773
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -30.214
flat angles C4'-P-C4' energy: -19.437
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -9.694
Dist. restrs. and SS energy: 3.206 (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: 91
Temperature: 0.900000
Total energy: -577.875774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.875774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.656221 (E_RNA)
where:
Base-Base interactions energy: -401.680
where: short stacking energy: -183.701
Base-Backbone interact. energy: -0.047
local terms energy: -178.987819
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -34.334
flat angles C4'-P-C4' energy: -40.402
flat angles P-C4'-P energy: -26.384
tors. eta vs tors. theta energy: -55.623
Dist. restrs. and SS energy: 2.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -575.013022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.013022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.688249 (E_RNA)
where:
Base-Base interactions energy: -386.515
where: short stacking energy: -179.085
Base-Backbone interact. energy: -0.763
local terms energy: -189.410700
where:
bonds (distance) C4'-P energy: -34.898
bonds (distance) P-C4' energy: -29.436
flat angles C4'-P-C4' energy: -42.166
flat angles P-C4'-P energy: -23.494
tors. eta vs tors. theta energy: -59.417
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -557.101480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.101480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.628950 (E_RNA)
where:
Base-Base interactions energy: -393.534
where: short stacking energy: -157.655
Base-Backbone interact. energy: -0.371
local terms energy: -164.724281
where:
bonds (distance) C4'-P energy: -31.377
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -36.535
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -43.255
Dist. restrs. and SS energy: 1.527 (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: 91
Temperature: 1.050000
Total energy: -546.238300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.238300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.620937 (E_RNA)
where:
Base-Base interactions energy: -379.753
where: short stacking energy: -163.321
Base-Backbone interact. energy: -0.262
local terms energy: -168.605196
where:
bonds (distance) C4'-P energy: -32.665
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -28.834
flat angles P-C4'-P energy: -27.099
tors. eta vs tors. theta energy: -51.126
Dist. restrs. and SS energy: 2.383 (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: 6
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -516.428813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.428813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.113273 (E_RNA)
where:
Base-Base interactions energy: -359.008
where: short stacking energy: -156.616
Base-Backbone interact. energy: 0.951
local terms energy: -162.007793
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -21.088
tors. eta vs tors. theta energy: -51.955
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -449.141865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.141865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.984880 (E_RNA)
where:
Base-Base interactions energy: -306.260
where: short stacking energy: -146.200
Base-Backbone interact. energy: -0.397
local terms energy: -144.328345
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -33.808
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -9.974
tors. eta vs tors. theta energy: -47.689
Dist. restrs. and SS energy: 1.843 (S_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: -414.675153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.675153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.334839 (E_RNA)
where:
Base-Base interactions energy: -251.806
where: short stacking energy: -109.875
Base-Backbone interact. energy: -0.292
local terms energy: -165.236891
where:
bonds (distance) C4'-P energy: -33.610
bonds (distance) P-C4' energy: -34.933
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -26.508
tors. eta vs tors. theta energy: -37.407
Dist. restrs. and SS energy: 2.660 (S_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: 91
Temperature: 1.250000
Total energy: -329.430067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.430067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.599196 (E_RNA)
where:
Base-Base interactions energy: -216.422
where: short stacking energy: -94.187
Base-Backbone interact. energy: -0.489
local terms energy: -114.687864
where:
bonds (distance) C4'-P energy: -29.088
bonds (distance) P-C4' energy: -26.026
flat angles C4'-P-C4' energy: -23.738
flat angles P-C4'-P energy: -20.909
tors. eta vs tors. theta energy: -14.927
Dist. restrs. and SS energy: 2.169 (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: 8
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -215.983043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.983043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.398310 (E_RNA)
where:
Base-Base interactions energy: -123.303
where: short stacking energy: -51.453
Base-Backbone interact. energy: -0.402
local terms energy: -95.692496
where:
bonds (distance) C4'-P energy: -30.146
bonds (distance) P-C4' energy: -30.425
flat angles C4'-P-C4' energy: -20.601
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: 2.744
Dist. restrs. and SS energy: 3.415 (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: 91
Temperature: 1.350000
Total energy: -285.158675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.158675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.553338 (E_RNA)
where:
Base-Base interactions energy: -163.995
where: short stacking energy: -72.676
Base-Backbone interact. energy: -1.130
local terms energy: -121.428435
where:
bonds (distance) C4'-P energy: -28.288
bonds (distance) P-C4' energy: -33.611
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -16.229
Dist. restrs. and SS energy: 1.395 (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: 92
Temperature: 0.900000
Total energy: -576.786293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.786293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.298120 (E_RNA)
where:
Base-Base interactions energy: -396.101
where: short stacking energy: -169.819
Base-Backbone interact. energy: -0.136
local terms energy: -183.060595
where:
bonds (distance) C4'-P energy: -37.165
bonds (distance) P-C4' energy: -30.303
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -55.188
Dist. restrs. and SS energy: 2.512 (S_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: 92
Temperature: 0.950000
Total energy: -575.489385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.489385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.597051 (E_RNA)
where:
Base-Base interactions energy: -396.874
where: short stacking energy: -166.170
Base-Backbone interact. energy: -0.359
local terms energy: -180.364124
where:
bonds (distance) C4'-P energy: -30.164
bonds (distance) P-C4' energy: -34.286
flat angles C4'-P-C4' energy: -33.497
flat angles P-C4'-P energy: -27.224
tors. eta vs tors. theta energy: -55.193
Dist. restrs. and SS energy: 2.108 (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: 3
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -552.542085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.542085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.555835 (E_RNA)
where:
Base-Base interactions energy: -400.330
where: short stacking energy: -165.840
Base-Backbone interact. energy: 0.562
local terms energy: -153.945928
where:
bonds (distance) C4'-P energy: -22.290
bonds (distance) P-C4' energy: -29.517
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -46.069
Dist. restrs. and SS energy: 1.014 (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: 4
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -546.203024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.203024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.178114 (E_RNA)
where:
Base-Base interactions energy: -377.281
where: short stacking energy: -150.951
Base-Backbone interact. energy: -0.013
local terms energy: -170.883725
where:
bonds (distance) C4'-P energy: -30.868
bonds (distance) P-C4' energy: -33.436
flat angles C4'-P-C4' energy: -37.950
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -50.586
Dist. restrs. and SS energy: 1.975 (S_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: -524.983560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.983560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.451658 (E_RNA)
where:
Base-Base interactions energy: -350.296
where: short stacking energy: -151.007
Base-Backbone interact. energy: -0.097
local terms energy: -177.059410
where:
bonds (distance) C4'-P energy: -30.426
bonds (distance) P-C4' energy: -34.220
flat angles C4'-P-C4' energy: -35.846
flat angles P-C4'-P energy: -26.023
tors. eta vs tors. theta energy: -50.543
Dist. restrs. and SS energy: 2.468 (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: 2
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -413.560968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.560968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.285063 (E_RNA)
where:
Base-Base interactions energy: -265.084
where: short stacking energy: -120.754
Base-Backbone interact. energy: -0.056
local terms energy: -150.203714
where:
bonds (distance) C4'-P energy: -26.891
bonds (distance) P-C4' energy: -27.274
flat angles C4'-P-C4' energy: -40.286
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -36.118
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -411.969860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.969860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.381472 (E_RNA)
where:
Base-Base interactions energy: -274.982
where: short stacking energy: -123.486
Base-Backbone interact. energy: -0.454
local terms energy: -140.714734
where:
bonds (distance) C4'-P energy: -26.508
bonds (distance) P-C4' energy: -24.874
flat angles C4'-P-C4' energy: -34.122
flat angles P-C4'-P energy: -18.910
tors. eta vs tors. theta energy: -36.300
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -330.729823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.729823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.836892 (E_RNA)
where:
Base-Base interactions energy: -206.620
where: short stacking energy: -102.058
Base-Backbone interact. energy: -0.761
local terms energy: -125.456419
where:
bonds (distance) C4'-P energy: -27.332
bonds (distance) P-C4' energy: -19.326
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -23.211
tors. eta vs tors. theta energy: -23.926
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -352.556191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.556191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.412602 (E_RNA)
where:
Base-Base interactions energy: -218.713
where: short stacking energy: -107.156
Base-Backbone interact. energy: -3.064
local terms energy: -133.635148
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -29.834
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -23.574
Dist. restrs. and SS energy: 2.856 (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: 8
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -194.740501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.740501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.076591 (E_RNA)
where:
Base-Base interactions energy: -111.938
where: short stacking energy: -61.576
Base-Backbone interact. energy: 3.047
local terms energy: -94.185766
where:
bonds (distance) C4'-P energy: -23.272
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -25.046
flat angles P-C4'-P energy: -10.708
tors. eta vs tors. theta energy: -6.352
Dist. restrs. and SS energy: 8.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -581.439910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.439910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.980221 (E_RNA)
where:
Base-Base interactions energy: -398.877
where: short stacking energy: -186.506
Base-Backbone interact. energy: 0.217
local terms energy: -184.320643
where:
bonds (distance) C4'-P energy: -28.605
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -37.735
flat angles P-C4'-P energy: -27.312
tors. eta vs tors. theta energy: -57.478
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -562.309162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.309162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.523223 (E_RNA)
where:
Base-Base interactions energy: -396.644
where: short stacking energy: -155.447
Base-Backbone interact. energy: -1.144
local terms energy: -165.848621
where:
bonds (distance) C4'-P energy: -32.661
bonds (distance) P-C4' energy: -34.035
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -28.120
tors. eta vs tors. theta energy: -40.968
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -549.645392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.645392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.944246 (E_RNA)
where:
Base-Base interactions energy: -376.911
where: short stacking energy: -158.900
Base-Backbone interact. energy: 0.676
local terms energy: -174.709590
where:
bonds (distance) C4'-P energy: -33.262
bonds (distance) P-C4' energy: -32.803
flat angles C4'-P-C4' energy: -32.724
flat angles P-C4'-P energy: -24.761
tors. eta vs tors. theta energy: -51.159
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -540.947253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.947253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.912389 (E_RNA)
where:
Base-Base interactions energy: -366.624
where: short stacking energy: -160.487
Base-Backbone interact. energy: -0.004
local terms energy: -176.409240
where:
bonds (distance) C4'-P energy: -35.624
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -34.788
flat angles P-C4'-P energy: -24.073
tors. eta vs tors. theta energy: -50.562
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -512.262012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.262012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.182005 (E_RNA)
where:
Base-Base interactions energy: -342.898
where: short stacking energy: -154.088
Base-Backbone interact. energy: -0.257
local terms energy: -172.027090
where:
bonds (distance) C4'-P energy: -30.048
bonds (distance) P-C4' energy: -33.453
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -27.454
tors. eta vs tors. theta energy: -48.573
Dist. restrs. and SS energy: 2.920 (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: 10
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -445.617187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.617187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.480264 (E_RNA)
where:
Base-Base interactions energy: -304.154
where: short stacking energy: -127.762
Base-Backbone interact. energy: -0.730
local terms energy: -142.596236
where:
bonds (distance) C4'-P energy: -26.144
bonds (distance) P-C4' energy: -32.258
flat angles C4'-P-C4' energy: -32.956
flat angles P-C4'-P energy: -15.821
tors. eta vs tors. theta energy: -35.417
Dist. restrs. and SS energy: 1.863 (S_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: 93
Temperature: 1.200000
Total energy: -415.364953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.364953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.098119 (E_RNA)
where:
Base-Base interactions energy: -280.677
where: short stacking energy: -120.126
Base-Backbone interact. energy: 0.344
local terms energy: -137.765453
where:
bonds (distance) C4'-P energy: -26.058
bonds (distance) P-C4' energy: -31.300
flat angles C4'-P-C4' energy: -32.062
flat angles P-C4'-P energy: -16.036
tors. eta vs tors. theta energy: -32.309
Dist. restrs. and SS energy: 2.733 (S_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: 93
Temperature: 1.250000
Total energy: -337.530411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.530411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.036668 (E_RNA)
where:
Base-Base interactions energy: -217.951
where: short stacking energy: -103.388
Base-Backbone interact. energy: -0.940
local terms energy: -122.145758
where:
bonds (distance) C4'-P energy: -22.832
bonds (distance) P-C4' energy: -28.714
flat angles C4'-P-C4' energy: -37.395
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -19.525
Dist. restrs. and SS energy: 3.506 (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: 93
Temperature: 1.300000
Total energy: -286.202780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.202780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.346072 (E_RNA)
where:
Base-Base interactions energy: -175.110
where: short stacking energy: -78.661
Base-Backbone interact. energy: 0.060
local terms energy: -113.296038
where:
bonds (distance) C4'-P energy: -28.443
bonds (distance) P-C4' energy: -16.102
flat angles C4'-P-C4' energy: -31.603
flat angles P-C4'-P energy: -18.115
tors. eta vs tors. theta energy: -19.034
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -178.982522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.982522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.878869 (E_RNA)
where:
Base-Base interactions energy: -80.235
where: short stacking energy: -56.427
Base-Backbone interact. energy: -1.066
local terms energy: -107.578294
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -38.872
flat angles C4'-P-C4' energy: -24.336
flat angles P-C4'-P energy: -17.480
tors. eta vs tors. theta energy: -0.429
Dist. restrs. and SS energy: 9.896 (S_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: 94
Temperature: 0.900000
Total energy: -574.404964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.404964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.643303 (E_RNA)
where:
Base-Base interactions energy: -398.487
where: short stacking energy: -160.091
Base-Backbone interact. energy: -1.082
local terms energy: -176.073661
where:
bonds (distance) C4'-P energy: -37.533
bonds (distance) P-C4' energy: -37.826
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -23.601
tors. eta vs tors. theta energy: -46.416
Dist. restrs. and SS energy: 1.238 (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: 7
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -562.054046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.054046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.854406 (E_RNA)
where:
Base-Base interactions energy: -389.321
where: short stacking energy: -162.800
Base-Backbone interact. energy: -0.164
local terms energy: -174.368837
where:
bonds (distance) C4'-P energy: -28.277
bonds (distance) P-C4' energy: -36.956
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -26.749
tors. eta vs tors. theta energy: -51.036
Dist. restrs. and SS energy: 1.800 (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: 4
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -550.905853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.905853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.589198 (E_RNA)
where:
Base-Base interactions energy: -379.830
where: short stacking energy: -161.021
Base-Backbone interact. energy: -0.018
local terms energy: -173.741546
where:
bonds (distance) C4'-P energy: -30.962
bonds (distance) P-C4' energy: -27.310
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -58.915
Dist. restrs. and SS energy: 2.683 (S_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: 94
Temperature: 1.050000
Total energy: -548.063762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.063762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.502874 (E_RNA)
where:
Base-Base interactions energy: -383.094
where: short stacking energy: -158.236
Base-Backbone interact. energy: -0.762
local terms energy: -166.646127
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -34.469
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -51.168
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -508.303482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.303482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.037644 (E_RNA)
where:
Base-Base interactions energy: -358.361
where: short stacking energy: -152.466
Base-Backbone interact. energy: -0.970
local terms energy: -152.706455
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -20.123
tors. eta vs tors. theta energy: -42.086
Dist. restrs. and SS energy: 3.734 (S_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: 94
Temperature: 1.150000
Total energy: -469.564073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.564073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.413261 (E_RNA)
where:
Base-Base interactions energy: -317.932
where: short stacking energy: -139.565
Base-Backbone interact. energy: -0.266
local terms energy: -154.215017
where:
bonds (distance) C4'-P energy: -32.304
bonds (distance) P-C4' energy: -24.434
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -45.773
Dist. restrs. and SS energy: 2.849 (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: 2
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -435.725557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.725557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.797968 (E_RNA)
where:
Base-Base interactions energy: -290.185
where: short stacking energy: -127.224
Base-Backbone interact. energy: -0.036
local terms energy: -146.576830
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -30.197
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -19.654
tors. eta vs tors. theta energy: -38.636
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -298.074319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.074319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.603325 (E_RNA)
where:
Base-Base interactions energy: -179.281
where: short stacking energy: -84.018
Base-Backbone interact. energy: -0.534
local terms energy: -121.788401
where:
bonds (distance) C4'-P energy: -24.175
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -19.868
tors. eta vs tors. theta energy: -20.756
Dist. restrs. and SS energy: 3.529 (S_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: 94
Temperature: 1.300000
Total energy: -299.080253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.080253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.607983 (E_RNA)
where:
Base-Base interactions energy: -167.105
where: short stacking energy: -77.498
Base-Backbone interact. energy: -0.748
local terms energy: -132.755761
where:
bonds (distance) C4'-P energy: -33.120
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -17.755
Dist. restrs. and SS energy: 1.528 (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: 8
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -184.508733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.508733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.265537 (E_RNA)
where:
Base-Base interactions energy: -90.621
where: short stacking energy: -48.757
Base-Backbone interact. energy: -0.986
local terms energy: -96.658483
where:
bonds (distance) C4'-P energy: -30.256
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -23.352
flat angles P-C4'-P energy: -4.952
tors. eta vs tors. theta energy: -6.994
Dist. restrs. and SS energy: 3.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -581.712197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.712197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.679867 (E_RNA)
where:
Base-Base interactions energy: -405.721
where: short stacking energy: -167.171
Base-Backbone interact. energy: -0.516
local terms energy: -177.442457
where:
bonds (distance) C4'-P energy: -35.371
bonds (distance) P-C4' energy: -33.738
flat angles C4'-P-C4' energy: -40.060
flat angles P-C4'-P energy: -18.454
tors. eta vs tors. theta energy: -49.820
Dist. restrs. and SS energy: 1.968 (S_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: 95
Temperature: 0.950000
Total energy: -562.267227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.267227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.532515 (E_RNA)
where:
Base-Base interactions energy: -384.424
where: short stacking energy: -165.967
Base-Backbone interact. energy: -1.067
local terms energy: -179.041198
where:
bonds (distance) C4'-P energy: -34.028
bonds (distance) P-C4' energy: -31.430
flat angles C4'-P-C4' energy: -35.627
flat angles P-C4'-P energy: -21.736
tors. eta vs tors. theta energy: -56.221
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -545.540279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.540279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.131997 (E_RNA)
where:
Base-Base interactions energy: -378.548
where: short stacking energy: -153.591
Base-Backbone interact. energy: -0.333
local terms energy: -169.250939
where:
bonds (distance) C4'-P energy: -38.845
bonds (distance) P-C4' energy: -31.022
flat angles C4'-P-C4' energy: -32.176
flat angles P-C4'-P energy: -17.213
tors. eta vs tors. theta energy: -49.995
Dist. restrs. and SS energy: 2.592 (S_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: 95
Temperature: 1.050000
Total energy: -532.136784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.136784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.067459 (E_RNA)
where:
Base-Base interactions energy: -351.705
where: short stacking energy: -152.537
Base-Backbone interact. energy: -0.662
local terms energy: -181.700862
where:
bonds (distance) C4'-P energy: -36.875
bonds (distance) P-C4' energy: -33.849
flat angles C4'-P-C4' energy: -35.902
flat angles P-C4'-P energy: -25.134
tors. eta vs tors. theta energy: -49.942
Dist. restrs. and SS energy: 1.931 (S_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: -531.365387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.365387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.686261 (E_RNA)
where:
Base-Base interactions energy: -369.157
where: short stacking energy: -154.338
Base-Backbone interact. energy: 1.658
local terms energy: -166.186840
where:
bonds (distance) C4'-P energy: -23.808
bonds (distance) P-C4' energy: -37.538
flat angles C4'-P-C4' energy: -26.437
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -54.617
Dist. restrs. and SS energy: 2.321 (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: 10
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -499.629255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.629255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.147795 (E_RNA)
where:
Base-Base interactions energy: -337.621
where: short stacking energy: -144.008
Base-Backbone interact. energy: 0.562
local terms energy: -165.089089
where:
bonds (distance) C4'-P energy: -28.393
bonds (distance) P-C4' energy: -36.637
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -45.790
Dist. restrs. and SS energy: 2.519 (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: 2
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -394.731699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.731699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.427828 (E_RNA)
where:
Base-Base interactions energy: -268.874
where: short stacking energy: -109.712
Base-Backbone interact. energy: -0.837
local terms energy: -126.716291
where:
bonds (distance) C4'-P energy: -24.586
bonds (distance) P-C4' energy: -32.358
flat angles C4'-P-C4' energy: -26.433
flat angles P-C4'-P energy: -18.378
tors. eta vs tors. theta energy: -24.961
Dist. restrs. and SS energy: 1.696 (S_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: 95
Temperature: 1.250000
Total energy: -317.539329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.539329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.907006 (E_RNA)
where:
Base-Base interactions energy: -195.319
where: short stacking energy: -80.317
Base-Backbone interact. energy: -0.320
local terms energy: -124.267878
where:
bonds (distance) C4'-P energy: -30.511
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -25.718
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -17.416
Dist. restrs. and SS energy: 2.368 (S_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: 95
Temperature: 1.300000
Total energy: -298.523282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.523282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.535031 (E_RNA)
where:
Base-Base interactions energy: -178.258
where: short stacking energy: -92.359
Base-Backbone interact. energy: -0.452
local terms energy: -120.825492
where:
bonds (distance) C4'-P energy: -20.262
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -26.118
tors. eta vs tors. theta energy: -14.482
Dist. restrs. and SS energy: 1.012 (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: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -193.578234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.578234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.430825 (E_RNA)
where:
Base-Base interactions energy: -97.415
where: short stacking energy: -57.269
Base-Backbone interact. energy: 0.950
local terms energy: -109.965005
where:
bonds (distance) C4'-P energy: -30.658
bonds (distance) P-C4' energy: -33.163
flat angles C4'-P-C4' energy: -25.678
flat angles P-C4'-P energy: -16.572
tors. eta vs tors. theta energy: -3.894
Dist. restrs. and SS energy: 12.853 (S_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: 96
Temperature: 0.900000
Total energy: -583.335054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.335054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.151272 (E_RNA)
where:
Base-Base interactions energy: -403.744
where: short stacking energy: -178.819
Base-Backbone interact. energy: -0.467
local terms energy: -180.940037
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -39.783
flat angles P-C4'-P energy: -28.393
tors. eta vs tors. theta energy: -57.475
Dist. restrs. and SS energy: 1.816 (S_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: 96
Temperature: 0.950000
Total energy: -578.201628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.201628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.749754 (E_RNA)
where:
Base-Base interactions energy: -393.388
where: short stacking energy: -168.901
Base-Backbone interact. energy: -0.839
local terms energy: -185.668662
where:
bonds (distance) C4'-P energy: -38.938
bonds (distance) P-C4' energy: -35.229
flat angles C4'-P-C4' energy: -39.099
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -47.332
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -559.170944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.170944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.747993 (E_RNA)
where:
Base-Base interactions energy: -395.015
where: short stacking energy: -160.833
Base-Backbone interact. energy: -0.770
local terms energy: -165.963061
where:
bonds (distance) C4'-P energy: -32.760
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -34.210
flat angles P-C4'-P energy: -16.169
tors. eta vs tors. theta energy: -51.653
Dist. restrs. and SS energy: 2.577 (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: 1
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -550.925993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.925993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.613151 (E_RNA)
where:
Base-Base interactions energy: -371.227
where: short stacking energy: -174.317
Base-Backbone interact. energy: -0.050
local terms energy: -181.335571
where:
bonds (distance) C4'-P energy: -31.370
bonds (distance) P-C4' energy: -39.414
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -52.092
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -539.347200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.347200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.949229 (E_RNA)
where:
Base-Base interactions energy: -358.051
where: short stacking energy: -163.527
Base-Backbone interact. energy: 0.236
local terms energy: -184.134679
where:
bonds (distance) C4'-P energy: -32.806
bonds (distance) P-C4' energy: -36.978
flat angles C4'-P-C4' energy: -35.281
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -57.285
Dist. restrs. and SS energy: 2.602 (S_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: 96
Temperature: 1.150000
Total energy: -507.727052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.727052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.587687 (E_RNA)
where:
Base-Base interactions energy: -353.653
where: short stacking energy: -154.610
Base-Backbone interact. energy: -0.890
local terms energy: -155.044532
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -44.655
Dist. restrs. and SS energy: 1.861 (S_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: 96
Temperature: 1.200000
Total energy: -379.914596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.914596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.001623 (E_RNA)
where:
Base-Base interactions energy: -248.361
where: short stacking energy: -99.727
Base-Backbone interact. energy: -0.443
local terms energy: -134.197238
where:
bonds (distance) C4'-P energy: -32.488
bonds (distance) P-C4' energy: -26.928
flat angles C4'-P-C4' energy: -29.833
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: -21.998
Dist. restrs. and SS energy: 3.087 (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: 9
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -324.614989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.614989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.488349 (E_RNA)
where:
Base-Base interactions energy: -209.751
where: short stacking energy: -104.157
Base-Backbone interact. energy: -0.363
local terms energy: -117.374138
where:
bonds (distance) C4'-P energy: -17.591
bonds (distance) P-C4' energy: -37.316
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -13.617
tors. eta vs tors. theta energy: -20.466
Dist. restrs. and SS energy: 2.873 (S_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: 96
Temperature: 1.300000
Total energy: -286.950076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.950076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.690188 (E_RNA)
where:
Base-Base interactions energy: -187.739
where: short stacking energy: -78.567
Base-Backbone interact. energy: -0.793
local terms energy: -103.157850
where:
bonds (distance) C4'-P energy: -20.136
bonds (distance) P-C4' energy: -30.050
flat angles C4'-P-C4' energy: -27.651
flat angles P-C4'-P energy: -13.255
tors. eta vs tors. theta energy: -12.066
Dist. restrs. and SS energy: 4.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -202.427300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.427300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.114334 (E_RNA)
where:
Base-Base interactions energy: -110.059
where: short stacking energy: -53.453
Base-Backbone interact. energy: -0.705
local terms energy: -101.422691
where:
bonds (distance) C4'-P energy: -30.661
bonds (distance) P-C4' energy: -31.609
flat angles C4'-P-C4' energy: -21.954
flat angles P-C4'-P energy: -15.609
tors. eta vs tors. theta energy: -1.589
Dist. restrs. and SS energy: 9.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -597.193378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.193378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.438412 (E_RNA)
where:
Base-Base interactions energy: -414.047
where: short stacking energy: -189.390
Base-Backbone interact. energy: 6.376
local terms energy: -194.160310
where:
bonds (distance) C4'-P energy: -36.423
bonds (distance) P-C4' energy: -31.981
flat angles C4'-P-C4' energy: -37.667
flat angles P-C4'-P energy: -28.221
tors. eta vs tors. theta energy: -59.868
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -577.636959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.636959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.113992 (E_RNA)
where:
Base-Base interactions energy: -411.619
where: short stacking energy: -166.269
Base-Backbone interact. energy: 0.270
local terms energy: -168.942450
where:
bonds (distance) C4'-P energy: -32.344
bonds (distance) P-C4' energy: -33.675
flat angles C4'-P-C4' energy: -37.230
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -45.229
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -538.588504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.588504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.868909 (E_RNA)
where:
Base-Base interactions energy: -366.740
where: short stacking energy: -162.068
Base-Backbone interact. energy: -0.533
local terms energy: -173.595903
where:
bonds (distance) C4'-P energy: -33.274
bonds (distance) P-C4' energy: -29.344
flat angles C4'-P-C4' energy: -34.457
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -52.093
Dist. restrs. and SS energy: 2.280 (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: 1
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -546.322728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.322728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.516549 (E_RNA)
where:
Base-Base interactions energy: -373.146
where: short stacking energy: -156.551
Base-Backbone interact. energy: -0.371
local terms energy: -174.999548
where:
bonds (distance) C4'-P energy: -25.414
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -35.176
flat angles P-C4'-P energy: -31.452
tors. eta vs tors. theta energy: -53.775
Dist. restrs. and SS energy: 2.194 (S_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: 97
Temperature: 1.100000
Total energy: -500.250326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.250326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.646295 (E_RNA)
where:
Base-Base interactions energy: -341.433
where: short stacking energy: -140.150
Base-Backbone interact. energy: -0.447
local terms energy: -161.638533
where:
bonds (distance) C4'-P energy: -35.023
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -29.372
flat angles P-C4'-P energy: -27.643
tors. eta vs tors. theta energy: -43.245
Dist. restrs. and SS energy: 2.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -504.197746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.197746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.034298 (E_RNA)
where:
Base-Base interactions energy: -345.032
where: short stacking energy: -148.909
Base-Backbone interact. energy: 0.288
local terms energy: -162.289653
where:
bonds (distance) C4'-P energy: -33.394
bonds (distance) P-C4' energy: -21.779
flat angles C4'-P-C4' energy: -34.191
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -48.478
Dist. restrs. and SS energy: 2.837 (S_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: 97
Temperature: 1.200000
Total energy: -379.127671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.127671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.597465 (E_RNA)
where:
Base-Base interactions energy: -249.524
where: short stacking energy: -116.886
Base-Backbone interact. energy: 0.941
local terms energy: -133.014422
where:
bonds (distance) C4'-P energy: -28.311
bonds (distance) P-C4' energy: -28.588
flat angles C4'-P-C4' energy: -34.111
flat angles P-C4'-P energy: -12.810
tors. eta vs tors. theta energy: -29.194
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -324.009582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.009582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.021574 (E_RNA)
where:
Base-Base interactions energy: -195.591
where: short stacking energy: -90.499
Base-Backbone interact. energy: -0.083
local terms energy: -130.347581
where:
bonds (distance) C4'-P energy: -22.579
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -35.437
flat angles P-C4'-P energy: -16.140
tors. eta vs tors. theta energy: -28.232
Dist. restrs. and SS energy: 2.012 (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: 5
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -264.945414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.945414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.330350 (E_RNA)
where:
Base-Base interactions energy: -148.763
where: short stacking energy: -84.682
Base-Backbone interact. energy: -0.646
local terms energy: -117.920875
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -30.522
flat angles C4'-P-C4' energy: -22.951
flat angles P-C4'-P energy: -23.983
tors. eta vs tors. theta energy: -14.172
Dist. restrs. and SS energy: 2.385 (S_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: 97
Temperature: 1.350000
Total energy: -205.173136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.173136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.310974 (E_RNA)
where:
Base-Base interactions energy: -116.822
where: short stacking energy: -52.275
Base-Backbone interact. energy: 2.265
local terms energy: -98.753671
where:
bonds (distance) C4'-P energy: -30.985
bonds (distance) P-C4' energy: -32.176
flat angles C4'-P-C4' energy: -18.918
flat angles P-C4'-P energy: -17.775
tors. eta vs tors. theta energy: 1.100
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: 1, replica: 7
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -584.833670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.833670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.573807 (E_RNA)
where:
Base-Base interactions energy: -403.871
where: short stacking energy: -177.881
Base-Backbone interact. energy: -0.009
local terms energy: -182.693857
where:
bonds (distance) C4'-P energy: -31.958
bonds (distance) P-C4' energy: -31.971
flat angles C4'-P-C4' energy: -36.630
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -58.713
Dist. restrs. and SS energy: 1.740 (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: 3
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -575.050398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.050398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.202141 (E_RNA)
where:
Base-Base interactions energy: -399.676
where: short stacking energy: -152.242
Base-Backbone interact. energy: -0.688
local terms energy: -175.838367
where:
bonds (distance) C4'-P energy: -30.679
bonds (distance) P-C4' energy: -34.425
flat angles C4'-P-C4' energy: -38.004
flat angles P-C4'-P energy: -25.970
tors. eta vs tors. theta energy: -46.760
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -553.382393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.382393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.720220 (E_RNA)
where:
Base-Base interactions energy: -366.650
where: short stacking energy: -163.185
Base-Backbone interact. energy: -0.288
local terms energy: -188.781793
where:
bonds (distance) C4'-P energy: -33.846
bonds (distance) P-C4' energy: -36.075
flat angles C4'-P-C4' energy: -37.038
flat angles P-C4'-P energy: -26.918
tors. eta vs tors. theta energy: -54.905
Dist. restrs. and SS energy: 2.338 (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: 4
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -528.480507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.480507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.372186 (E_RNA)
where:
Base-Base interactions energy: -364.524
where: short stacking energy: -159.099
Base-Backbone interact. energy: -0.364
local terms energy: -165.484471
where:
bonds (distance) C4'-P energy: -26.753
bonds (distance) P-C4' energy: -31.826
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -25.722
tors. eta vs tors. theta energy: -49.858
Dist. restrs. and SS energy: 1.892 (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: 6
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -544.533123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.533123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.946274 (E_RNA)
where:
Base-Base interactions energy: -369.858
where: short stacking energy: -158.361
Base-Backbone interact. energy: -0.039
local terms energy: -177.048993
where:
bonds (distance) C4'-P energy: -28.089
bonds (distance) P-C4' energy: -40.615
flat angles C4'-P-C4' energy: -26.082
flat angles P-C4'-P energy: -30.233
tors. eta vs tors. theta energy: -52.030
Dist. restrs. and SS energy: 2.413 (S_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: 98
Temperature: 1.150000
Total energy: -477.415815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.415815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.659291 (E_RNA)
where:
Base-Base interactions energy: -323.212
where: short stacking energy: -141.784
Base-Backbone interact. energy: -0.057
local terms energy: -156.390236
where:
bonds (distance) C4'-P energy: -33.505
bonds (distance) P-C4' energy: -31.648
flat angles C4'-P-C4' energy: -27.636
flat angles P-C4'-P energy: -18.595
tors. eta vs tors. theta energy: -45.007
Dist. restrs. and SS energy: 2.243 (S_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: 98
Temperature: 1.200000
Total energy: -406.444751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.444751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.511379 (E_RNA)
where:
Base-Base interactions energy: -265.098
where: short stacking energy: -114.478
Base-Backbone interact. energy: -0.490
local terms energy: -143.923503
where:
bonds (distance) C4'-P energy: -29.965
bonds (distance) P-C4' energy: -30.011
flat angles C4'-P-C4' energy: -26.426
flat angles P-C4'-P energy: -24.779
tors. eta vs tors. theta energy: -32.741
Dist. restrs. and SS energy: 3.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -287.011282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.011282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.680803 (E_RNA)
where:
Base-Base interactions energy: -168.288
where: short stacking energy: -97.495
Base-Backbone interact. energy: -0.361
local terms energy: -121.031855
where:
bonds (distance) C4'-P energy: -26.419
bonds (distance) P-C4' energy: -29.059
flat angles C4'-P-C4' energy: -24.782
flat angles P-C4'-P energy: -15.903
tors. eta vs tors. theta energy: -24.870
Dist. restrs. and SS energy: 2.670 (S_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: 98
Temperature: 1.300000
Total energy: -299.324517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.324517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.487701 (E_RNA)
where:
Base-Base interactions energy: -181.518
where: short stacking energy: -86.975
Base-Backbone interact. energy: -0.122
local terms energy: -120.847448
where:
bonds (distance) C4'-P energy: -29.319
bonds (distance) P-C4' energy: -23.540
flat angles C4'-P-C4' energy: -32.150
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -17.164
Dist. restrs. and SS energy: 3.163 (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: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -195.485169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.485169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.170092 (E_RNA)
where:
Base-Base interactions energy: -98.652
where: short stacking energy: -38.644
Base-Backbone interact. energy: -1.676
local terms energy: -101.842054
where:
bonds (distance) C4'-P energy: -32.110
bonds (distance) P-C4' energy: -30.424
flat angles C4'-P-C4' energy: -23.346
flat angles P-C4'-P energy: -15.347
tors. eta vs tors. theta energy: -0.615
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: 1, replica: 7
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -573.090586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.090586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.885875 (E_RNA)
where:
Base-Base interactions energy: -391.412
where: short stacking energy: -162.573
Base-Backbone interact. energy: -0.081
local terms energy: -183.392450
where:
bonds (distance) C4'-P energy: -29.911
bonds (distance) P-C4' energy: -35.748
flat angles C4'-P-C4' energy: -31.123
flat angles P-C4'-P energy: -29.464
tors. eta vs tors. theta energy: -57.146
Dist. restrs. and SS energy: 1.795 (S_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: 99
Temperature: 0.950000
Total energy: -582.669217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.669217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.215626 (E_RNA)
where:
Base-Base interactions energy: -418.533
where: short stacking energy: -172.692
Base-Backbone interact. energy: 1.809
local terms energy: -167.876501
where:
bonds (distance) C4'-P energy: -34.223
bonds (distance) P-C4' energy: -35.628
flat angles C4'-P-C4' energy: -36.679
flat angles P-C4'-P energy: -15.537
tors. eta vs tors. theta energy: -45.809
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -546.442772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.442772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.285428 (E_RNA)
where:
Base-Base interactions energy: -374.021
where: short stacking energy: -168.963
Base-Backbone interact. energy: -0.255
local terms energy: -174.009430
where:
bonds (distance) C4'-P energy: -26.763
bonds (distance) P-C4' energy: -35.336
flat angles C4'-P-C4' energy: -36.242
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -51.816
Dist. restrs. and SS energy: 1.843 (S_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: 99
Temperature: 1.050000
Total energy: -553.722069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.722069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.941078 (E_RNA)
where:
Base-Base interactions energy: -382.052
where: short stacking energy: -170.018
Base-Backbone interact. energy: -0.178
local terms energy: -173.710751
where:
bonds (distance) C4'-P energy: -35.391
bonds (distance) P-C4' energy: -37.095
flat angles C4'-P-C4' energy: -29.025
flat angles P-C4'-P energy: -18.489
tors. eta vs tors. theta energy: -53.710
Dist. restrs. and SS energy: 2.219 (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: 4
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -510.380469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.380469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.102835 (E_RNA)
where:
Base-Base interactions energy: -359.080
where: short stacking energy: -149.744
Base-Backbone interact. energy: -0.495
local terms energy: -152.527520
where:
bonds (distance) C4'-P energy: -21.894
bonds (distance) P-C4' energy: -36.846
flat angles C4'-P-C4' energy: -22.968
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -49.262
Dist. restrs. and SS energy: 1.722 (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: 2
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -412.115798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.115798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.577184 (E_RNA)
where:
Base-Base interactions energy: -273.092
where: short stacking energy: -117.460
Base-Backbone interact. energy: 0.986
local terms energy: -142.471232
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -32.876
flat angles C4'-P-C4' energy: -24.560
flat angles P-C4'-P energy: -19.089
tors. eta vs tors. theta energy: -36.631
Dist. restrs. and SS energy: 2.461 (S_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: 99
Temperature: 1.200000
Total energy: -493.616570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.616570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.646618 (E_RNA)
where:
Base-Base interactions energy: -335.241
where: short stacking energy: -134.534
Base-Backbone interact. energy: -0.014
local terms energy: -161.292414
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -29.200
tors. eta vs tors. theta energy: -47.516
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -341.438189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.438189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.370828 (E_RNA)
where:
Base-Base interactions energy: -223.238
where: short stacking energy: -94.038
Base-Backbone interact. energy: 1.319
local terms energy: -122.451719
where:
bonds (distance) C4'-P energy: -20.561
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -26.635
flat angles P-C4'-P energy: -27.857
tors. eta vs tors. theta energy: -17.815
Dist. restrs. and SS energy: 2.933 (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: 9
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -255.651608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.651608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.761001 (E_RNA)
where:
Base-Base interactions energy: -155.714
where: short stacking energy: -66.244
Base-Backbone interact. energy: -0.760
local terms energy: -102.286373
where:
bonds (distance) C4'-P energy: -24.472
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -27.388
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -1.140
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -232.082680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.082680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.996930 (E_RNA)
where:
Base-Base interactions energy: -124.289
where: short stacking energy: -60.973
Base-Backbone interact. energy: -0.935
local terms energy: -112.773507
where:
bonds (distance) C4'-P energy: -27.864
bonds (distance) P-C4' energy: -33.251
flat angles C4'-P-C4' energy: -29.617
flat angles P-C4'-P energy: -14.258
tors. eta vs tors. theta energy: -7.783
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: 7
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -572.772535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.772535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.960223 (E_RNA)
where:
Base-Base interactions energy: -394.924
where: short stacking energy: -166.892
Base-Backbone interact. energy: -0.005
local terms energy: -180.031575
where:
bonds (distance) C4'-P energy: -34.367
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -30.629
tors. eta vs tors. theta energy: -54.952
Dist. restrs. and SS energy: 2.188 (S_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: 100
Temperature: 0.950000
Total energy: -589.878887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.878887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.855327 (E_RNA)
where:
Base-Base interactions energy: -427.754
where: short stacking energy: -170.084
Base-Backbone interact. energy: -0.393
local terms energy: -163.708172
where:
bonds (distance) C4'-P energy: -32.468
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -30.212
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -50.243
Dist. restrs. and SS energy: 1.976 (S_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: 100
Temperature: 1.000000
Total energy: -549.213562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.213562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.648672 (E_RNA)
where:
Base-Base interactions energy: -381.468
where: short stacking energy: -161.319
Base-Backbone interact. energy: -0.348
local terms energy: -168.832119
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -32.075
flat angles C4'-P-C4' energy: -40.460
flat angles P-C4'-P energy: -17.499
tors. eta vs tors. theta energy: -50.742
Dist. restrs. and SS energy: 1.435 (S_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: 100
Temperature: 1.050000
Total energy: -537.933252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.933252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.057553 (E_RNA)
where:
Base-Base interactions energy: -374.769
where: short stacking energy: -172.059
Base-Backbone interact. energy: -0.425
local terms energy: -164.864019
where:
bonds (distance) C4'-P energy: -24.374
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -35.726
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -50.285
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -508.691498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.691498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.092897 (E_RNA)
where:
Base-Base interactions energy: -352.393
where: short stacking energy: -161.333
Base-Backbone interact. energy: -0.309
local terms energy: -157.390786
where:
bonds (distance) C4'-P energy: -29.670
bonds (distance) P-C4' energy: -23.910
flat angles C4'-P-C4' energy: -38.103
flat angles P-C4'-P energy: -18.252
tors. eta vs tors. theta energy: -47.456
Dist. restrs. and SS energy: 1.401 (S_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: 100
Temperature: 1.150000
Total energy: -416.879554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.879554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.664734 (E_RNA)
where:
Base-Base interactions energy: -268.588
where: short stacking energy: -123.022
Base-Backbone interact. energy: -0.509
local terms energy: -149.567291
where:
bonds (distance) C4'-P energy: -31.999
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -33.538
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -36.326
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -501.051131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.051131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.853512 (E_RNA)
where:
Base-Base interactions energy: -336.252
where: short stacking energy: -152.603
Base-Backbone interact. energy: -0.755
local terms energy: -165.846445
where:
bonds (distance) C4'-P energy: -37.658
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -36.300
flat angles P-C4'-P energy: -25.800
tors. eta vs tors. theta energy: -43.340
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -306.026244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.026244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.104618 (E_RNA)
where:
Base-Base interactions energy: -188.654
where: short stacking energy: -108.155
Base-Backbone interact. energy: 1.056
local terms energy: -121.506064
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -18.971
flat angles C4'-P-C4' energy: -24.314
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -28.912
Dist. restrs. and SS energy: 3.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -223.014672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.014672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.853457 (E_RNA)
where:
Base-Base interactions energy: -99.760
where: short stacking energy: -52.012
Base-Backbone interact. energy: -0.250
local terms energy: -125.843438
where:
bonds (distance) C4'-P energy: -29.254
bonds (distance) P-C4' energy: -35.022
flat angles C4'-P-C4' energy: -34.210
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -7.931
Dist. restrs. and SS energy: 2.839 (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: 9
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -257.269512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.269512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.112996 (E_RNA)
where:
Base-Base interactions energy: -151.504
where: short stacking energy: -64.534
Base-Backbone interact. energy: -0.267
local terms energy: -107.341924
where:
bonds (distance) C4'-P energy: -24.611
bonds (distance) P-C4' energy: -33.500
flat angles C4'-P-C4' energy: -16.304
flat angles P-C4'-P energy: -16.908
tors. eta vs tors. theta energy: -16.018
Dist. restrs. and SS energy: 1.843 (S_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: -586.270640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.270640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.563619 (E_RNA)
where:
Base-Base interactions energy: -403.213
where: short stacking energy: -170.325
Base-Backbone interact. energy: -0.317
local terms energy: -185.033933
where:
bonds (distance) C4'-P energy: -31.334
bonds (distance) P-C4' energy: -32.183
flat angles C4'-P-C4' energy: -39.803
flat angles P-C4'-P energy: -27.376
tors. eta vs tors. theta energy: -54.337
Dist. restrs. and SS energy: 2.293 (S_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: 101
Temperature: 0.950000
Total energy: -560.730363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.730363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.651908 (E_RNA)
where:
Base-Base interactions energy: -389.276
where: short stacking energy: -167.049
Base-Backbone interact. energy: -0.479
local terms energy: -172.896811
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -38.758
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -51.970
Dist. restrs. and SS energy: 1.922 (S_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: 101
Temperature: 1.000000
Total energy: -575.602357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.602357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.717788 (E_RNA)
where:
Base-Base interactions energy: -411.811
where: short stacking energy: -168.846
Base-Backbone interact. energy: -0.546
local terms energy: -164.361551
where:
bonds (distance) C4'-P energy: -34.894
bonds (distance) P-C4' energy: -29.784
flat angles C4'-P-C4' energy: -36.029
flat angles P-C4'-P energy: -15.899
tors. eta vs tors. theta energy: -47.756
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -554.546565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.546565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.468386 (E_RNA)
where:
Base-Base interactions energy: -376.888
where: short stacking energy: -166.383
Base-Backbone interact. energy: -0.841
local terms energy: -178.738878
where:
bonds (distance) C4'-P energy: -36.938
bonds (distance) P-C4' energy: -32.406
flat angles C4'-P-C4' energy: -28.996
flat angles P-C4'-P energy: -26.940
tors. eta vs tors. theta energy: -53.459
Dist. restrs. and SS energy: 1.922 (S_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: 101
Temperature: 1.100000
Total energy: -513.017059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.017059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.613266 (E_RNA)
where:
Base-Base interactions energy: -368.461
where: short stacking energy: -162.431
Base-Backbone interact. energy: -0.295
local terms energy: -145.857928
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -20.908
flat angles C4'-P-C4' energy: -27.354
flat angles P-C4'-P energy: -28.322
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 1.596 (S_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: 101
Temperature: 1.150000
Total energy: -490.406140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.406140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.203864 (E_RNA)
where:
Base-Base interactions energy: -321.728
where: short stacking energy: -141.525
Base-Backbone interact. energy: -0.043
local terms energy: -170.433110
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -38.923
flat angles C4'-P-C4' energy: -33.554
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -46.031
Dist. restrs. and SS energy: 1.798 (S_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: 101
Temperature: 1.200000
Total energy: -411.412261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.412261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.613806 (E_RNA)
where:
Base-Base interactions energy: -264.271
where: short stacking energy: -104.247
Base-Backbone interact. energy: 0.063
local terms energy: -150.405524
where:
bonds (distance) C4'-P energy: -32.909
bonds (distance) P-C4' energy: -33.448
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -20.178
tors. eta vs tors. theta energy: -32.438
Dist. restrs. and SS energy: 3.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -329.169723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.169723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.948669 (E_RNA)
where:
Base-Base interactions energy: -205.403
where: short stacking energy: -105.190
Base-Backbone interact. energy: -0.757
local terms energy: -125.788549
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -28.032
flat angles C4'-P-C4' energy: -30.459
flat angles P-C4'-P energy: -19.443
tors. eta vs tors. theta energy: -25.275
Dist. restrs. and SS energy: 2.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -264.530370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.530370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.980288 (E_RNA)
where:
Base-Base interactions energy: -143.495
where: short stacking energy: -80.139
Base-Backbone interact. energy: -0.318
local terms energy: -124.167930
where:
bonds (distance) C4'-P energy: -28.930
bonds (distance) P-C4' energy: -32.657
flat angles C4'-P-C4' energy: -29.939
flat angles P-C4'-P energy: -15.432
tors. eta vs tors. theta energy: -17.210
Dist. restrs. and SS energy: 3.450 (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: 9
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -282.315946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.315946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.872337 (E_RNA)
where:
Base-Base interactions energy: -177.847
where: short stacking energy: -83.081
Base-Backbone interact. energy: -0.589
local terms energy: -106.435544
where:
bonds (distance) C4'-P energy: -21.540
bonds (distance) P-C4' energy: -32.221
flat angles C4'-P-C4' energy: -25.274
flat angles P-C4'-P energy: -12.254
tors. eta vs tors. theta energy: -15.146
Dist. restrs. and SS energy: 2.556 (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: 102
Temperature: 0.900000
Total energy: -581.003881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.003881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.654702 (E_RNA)
where:
Base-Base interactions energy: -402.526
where: short stacking energy: -165.404
Base-Backbone interact. energy: -0.746
local terms energy: -179.382761
where:
bonds (distance) C4'-P energy: -29.522
bonds (distance) P-C4' energy: -35.937
flat angles C4'-P-C4' energy: -40.200
flat angles P-C4'-P energy: -19.199
tors. eta vs tors. theta energy: -54.525
Dist. restrs. and SS energy: 1.651 (S_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: -574.920973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.920973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.807833 (E_RNA)
where:
Base-Base interactions energy: -395.412
where: short stacking energy: -166.013
Base-Backbone interact. energy: 2.823
local terms energy: -184.477397
where:
bonds (distance) C4'-P energy: -35.459
bonds (distance) P-C4' energy: -33.061
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -28.271
tors. eta vs tors. theta energy: -55.538
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -552.243970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.243970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.571531 (E_RNA)
where:
Base-Base interactions energy: -382.478
where: short stacking energy: -175.351
Base-Backbone interact. energy: -0.178
local terms energy: -171.916181
where:
bonds (distance) C4'-P energy: -28.948
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -36.518
flat angles P-C4'-P energy: -23.297
tors. eta vs tors. theta energy: -55.220
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -564.372885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.372885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.660082 (E_RNA)
where:
Base-Base interactions energy: -396.019
where: short stacking energy: -154.995
Base-Backbone interact. energy: 0.034
local terms energy: -170.675632
where:
bonds (distance) C4'-P energy: -36.092
bonds (distance) P-C4' energy: -31.483
flat angles C4'-P-C4' energy: -35.824
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -46.113
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -513.766625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.766625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.292562 (E_RNA)
where:
Base-Base interactions energy: -344.242
where: short stacking energy: -138.111
Base-Backbone interact. energy: -1.444
local terms energy: -170.717996
where:
bonds (distance) C4'-P energy: -32.296
bonds (distance) P-C4' energy: -34.444
flat angles C4'-P-C4' energy: -30.195
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -49.732
Dist. restrs. and SS energy: 1.526 (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: 10
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -513.387318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.387318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.666922 (E_RNA)
where:
Base-Base interactions energy: -350.610
where: short stacking energy: -156.064
Base-Backbone interact. energy: -0.229
local terms energy: -164.827497
where:
bonds (distance) C4'-P energy: -28.343
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -26.073
tors. eta vs tors. theta energy: -47.331
Dist. restrs. and SS energy: 2.280 (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: 2
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -407.139046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.139046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.360369 (E_RNA)
where:
Base-Base interactions energy: -264.144
where: short stacking energy: -131.971
Base-Backbone interact. energy: -0.333
local terms energy: -143.883982
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -38.513
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -32.431
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -298.287183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.287183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.176049 (E_RNA)
where:
Base-Base interactions energy: -179.674
where: short stacking energy: -83.563
Base-Backbone interact. energy: 1.644
local terms energy: -122.145695
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -29.735
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -17.060
tors. eta vs tors. theta energy: -18.738
Dist. restrs. and SS energy: 1.889 (S_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: 102
Temperature: 1.300000
Total energy: -319.149769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.149769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.466960 (E_RNA)
where:
Base-Base interactions energy: -182.999
where: short stacking energy: -82.513
Base-Backbone interact. energy: 3.650
local terms energy: -142.117848
where:
bonds (distance) C4'-P energy: -33.765
bonds (distance) P-C4' energy: -38.751
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -19.263
Dist. restrs. and SS energy: 2.317 (S_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: 102
Temperature: 1.350000
Total energy: -265.035965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.035965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.642867 (E_RNA)
where:
Base-Base interactions energy: -150.254
where: short stacking energy: -79.256
Base-Backbone interact. energy: 5.284
local terms energy: -124.099434
where:
bonds (distance) C4'-P energy: -34.951
bonds (distance) P-C4' energy: -30.376
flat angles C4'-P-C4' energy: -23.129
flat angles P-C4'-P energy: -19.357
tors. eta vs tors. theta energy: -16.286
Dist. restrs. and SS energy: 3.607 (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: 6
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -589.232147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.232147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.763136 (E_RNA)
where:
Base-Base interactions energy: -401.906
where: short stacking energy: -173.631
Base-Backbone interact. energy: -0.281
local terms energy: -189.576865
where:
bonds (distance) C4'-P energy: -31.750
bonds (distance) P-C4' energy: -34.484
flat angles C4'-P-C4' energy: -36.939
flat angles P-C4'-P energy: -29.144
tors. eta vs tors. theta energy: -57.259
Dist. restrs. and SS energy: 2.531 (S_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: 103
Temperature: 0.950000
Total energy: -562.424042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.424042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.555227 (E_RNA)
where:
Base-Base interactions energy: -380.154
where: short stacking energy: -165.158
Base-Backbone interact. energy: -0.013
local terms energy: -184.388583
where:
bonds (distance) C4'-P energy: -29.729
bonds (distance) P-C4' energy: -38.956
flat angles C4'-P-C4' energy: -34.229
flat angles P-C4'-P energy: -28.461
tors. eta vs tors. theta energy: -53.014
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -559.288667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.288667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.904208 (E_RNA)
where:
Base-Base interactions energy: -376.656
where: short stacking energy: -161.556
Base-Backbone interact. energy: -0.063
local terms energy: -188.907045
where:
bonds (distance) C4'-P energy: -34.435
bonds (distance) P-C4' energy: -31.173
flat angles C4'-P-C4' energy: -36.687
flat angles P-C4'-P energy: -28.031
tors. eta vs tors. theta energy: -58.581
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.722 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -562.112448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.112448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.891472 (E_RNA)
where:
Base-Base interactions energy: -397.789
where: short stacking energy: -155.899
Base-Backbone interact. energy: -0.689
local terms energy: -165.553679
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -36.896
flat angles C4'-P-C4' energy: -36.487
flat angles P-C4'-P energy: -17.902
tors. eta vs tors. theta energy: -46.192
Dist. restrs. and SS energy: 1.779 (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: 4
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -497.589715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.589715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.441601 (E_RNA)
where:
Base-Base interactions energy: -340.701
where: short stacking energy: -140.382
Base-Backbone interact. energy: 0.025
local terms energy: -159.764839
where:
bonds (distance) C4'-P energy: -30.486
bonds (distance) P-C4' energy: -30.557
flat angles C4'-P-C4' energy: -37.100
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -42.681
Dist. restrs. and SS energy: 2.852 (S_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: 103
Temperature: 1.150000
Total energy: -473.569541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.569541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.940905 (E_RNA)
where:
Base-Base interactions energy: -321.196
where: short stacking energy: -148.557
Base-Backbone interact. energy: 1.872
local terms energy: -155.616287
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -27.249
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -22.163
tors. eta vs tors. theta energy: -47.032
Dist. restrs. and SS energy: 1.371 (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: 2
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -391.466186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.466186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.921246 (E_RNA)
where:
Base-Base interactions energy: -261.242
where: short stacking energy: -106.203
Base-Backbone interact. energy: -0.815
local terms energy: -130.863810
where:
bonds (distance) C4'-P energy: -31.693
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -20.302
flat angles P-C4'-P energy: -17.520
tors. eta vs tors. theta energy: -31.078
Dist. restrs. and SS energy: 1.455 (S_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: 103
Temperature: 1.250000
Total energy: -345.654271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.654271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.549285 (E_RNA)
where:
Base-Base interactions energy: -215.955
where: short stacking energy: -108.657
Base-Backbone interact. energy: -0.412
local terms energy: -131.182658
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -32.078
flat angles C4'-P-C4' energy: -27.871
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -28.201
Dist. restrs. and SS energy: 1.895 (S_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: -268.663595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.663595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.391039 (E_RNA)
where:
Base-Base interactions energy: -153.883
where: short stacking energy: -69.668
Base-Backbone interact. energy: -0.255
local terms energy: -117.253233
where:
bonds (distance) C4'-P energy: -28.728
bonds (distance) P-C4' energy: -36.926
flat angles C4'-P-C4' energy: -23.936
flat angles P-C4'-P energy: -21.829
tors. eta vs tors. theta energy: -5.834
Dist. restrs. and SS energy: 2.727 (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: 8
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -261.203753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.203753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.581531 (E_RNA)
where:
Base-Base interactions energy: -153.975
where: short stacking energy: -70.970
Base-Backbone interact. energy: 0.218
local terms energy: -114.173075
where:
bonds (distance) C4'-P energy: -23.590
bonds (distance) P-C4' energy: -33.197
flat angles C4'-P-C4' energy: -28.467
flat angles P-C4'-P energy: -19.783
tors. eta vs tors. theta energy: -9.136
Dist. restrs. and SS energy: 6.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -581.610925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.610925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.115327 (E_RNA)
where:
Base-Base interactions energy: -396.552
where: short stacking energy: -173.875
Base-Backbone interact. energy: 0.549
local terms energy: -188.112597
where:
bonds (distance) C4'-P energy: -31.738
bonds (distance) P-C4' energy: -33.230
flat angles C4'-P-C4' energy: -39.625
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -59.336
Dist. restrs. and SS energy: 2.504 (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: 1
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -580.119229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.119229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.674613 (E_RNA)
where:
Base-Base interactions energy: -392.168
where: short stacking energy: -178.808
Base-Backbone interact. energy: -2.170
local terms energy: -187.335948
where:
bonds (distance) C4'-P energy: -31.324
bonds (distance) P-C4' energy: -33.547
flat angles C4'-P-C4' energy: -35.250
flat angles P-C4'-P energy: -29.069
tors. eta vs tors. theta energy: -58.146
Dist. restrs. and SS energy: 1.555 (S_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: 104
Temperature: 1.000000
Total energy: -571.521300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.521300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.216762 (E_RNA)
where:
Base-Base interactions energy: -411.343
where: short stacking energy: -166.603
Base-Backbone interact. energy: 0.483
local terms energy: -163.356532
where:
bonds (distance) C4'-P energy: -25.803
bonds (distance) P-C4' energy: -28.399
flat angles C4'-P-C4' energy: -35.354
flat angles P-C4'-P energy: -22.826
tors. eta vs tors. theta energy: -50.975
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -543.040196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.040196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.882320 (E_RNA)
where:
Base-Base interactions energy: -378.947
where: short stacking energy: -172.858
Base-Backbone interact. energy: 0.424
local terms energy: -166.359259
where:
bonds (distance) C4'-P energy: -29.612
bonds (distance) P-C4' energy: -27.894
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -22.690
tors. eta vs tors. theta energy: -54.442
Dist. restrs. and SS energy: 1.842 (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: 10
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -484.569183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.569183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.306884 (E_RNA)
where:
Base-Base interactions energy: -337.712
where: short stacking energy: -147.176
Base-Backbone interact. energy: -0.211
local terms energy: -149.384369
where:
bonds (distance) C4'-P energy: -23.115
bonds (distance) P-C4' energy: -19.328
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -27.869
tors. eta vs tors. theta energy: -46.298
Dist. restrs. and SS energy: 2.738 (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: 4
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -537.099828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.099828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.607189 (E_RNA)
where:
Base-Base interactions energy: -364.494
where: short stacking energy: -159.214
Base-Backbone interact. energy: -0.455
local terms energy: -174.658483
where:
bonds (distance) C4'-P energy: -37.430
bonds (distance) P-C4' energy: -29.275
flat angles C4'-P-C4' energy: -33.506
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -51.147
Dist. restrs. and SS energy: 2.507 (S_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: 104
Temperature: 1.200000
Total energy: -367.257961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.257961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.079997 (E_RNA)
where:
Base-Base interactions energy: -243.344
where: short stacking energy: -94.270
Base-Backbone interact. energy: 0.378
local terms energy: -127.114650
where:
bonds (distance) C4'-P energy: -27.458
bonds (distance) P-C4' energy: -31.094
flat angles C4'-P-C4' energy: -23.812
flat angles P-C4'-P energy: -21.927
tors. eta vs tors. theta energy: -22.824
Dist. restrs. and SS energy: 2.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -360.910722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.910722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.775240 (E_RNA)
where:
Base-Base interactions energy: -241.200
where: short stacking energy: -109.388
Base-Backbone interact. energy: -0.418
local terms energy: -121.156912
where:
bonds (distance) C4'-P energy: -16.508
bonds (distance) P-C4' energy: -32.332
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -24.310
Dist. restrs. and SS energy: 1.865 (S_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: 104
Temperature: 1.300000
Total energy: -319.922731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.922731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.649366 (E_RNA)
where:
Base-Base interactions energy: -212.059
where: short stacking energy: -101.303
Base-Backbone interact. energy: -0.589
local terms energy: -109.080821
where:
bonds (distance) C4'-P energy: -17.910
bonds (distance) P-C4' energy: -28.426
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -18.502
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -254.744887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.744887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.200916 (E_RNA)
where:
Base-Base interactions energy: -138.205
where: short stacking energy: -61.873
Base-Backbone interact. energy: -0.087
local terms energy: -118.908936
where:
bonds (distance) C4'-P energy: -34.514
bonds (distance) P-C4' energy: -32.184
flat angles C4'-P-C4' energy: -25.736
flat angles P-C4'-P energy: -16.665
tors. eta vs tors. theta energy: -9.810
Dist. restrs. and SS energy: 2.456 (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: 6
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -585.314780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.314780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.076368 (E_RNA)
where:
Base-Base interactions energy: -405.459
where: short stacking energy: -167.850
Base-Backbone interact. energy: 5.671
local terms energy: -187.288310
where:
bonds (distance) C4'-P energy: -32.305
bonds (distance) P-C4' energy: -32.931
flat angles C4'-P-C4' energy: -39.174
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -58.272
Dist. restrs. and SS energy: 1.762 (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: 1
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -581.479913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.479913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.824091 (E_RNA)
where:
Base-Base interactions energy: -388.410
where: short stacking energy: -169.938
Base-Backbone interact. energy: -0.679
local terms energy: -195.735497
where:
bonds (distance) C4'-P energy: -35.037
bonds (distance) P-C4' energy: -39.065
flat angles C4'-P-C4' energy: -37.211
flat angles P-C4'-P energy: -29.446
tors. eta vs tors. theta energy: -54.977
Dist. restrs. and SS energy: 3.344 (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: 3
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -583.137695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.137695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.444957 (E_RNA)
where:
Base-Base interactions energy: -414.882
where: short stacking energy: -171.060
Base-Backbone interact. energy: -1.318
local terms energy: -169.244820
where:
bonds (distance) C4'-P energy: -27.311
bonds (distance) P-C4' energy: -31.077
flat angles C4'-P-C4' energy: -36.579
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -49.198
Dist. restrs. and SS energy: 2.307 (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: 7
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -532.241133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.241133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.954562 (E_RNA)
where:
Base-Base interactions energy: -368.971
where: short stacking energy: -150.887
Base-Backbone interact. energy: 0.350
local terms energy: -165.333252
where:
bonds (distance) C4'-P energy: -32.254
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -25.687
tors. eta vs tors. theta energy: -48.626
Dist. restrs. and SS energy: 1.713 (S_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: 105
Temperature: 1.100000
Total energy: -474.966882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.966882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.012620 (E_RNA)
where:
Base-Base interactions energy: -313.275
where: short stacking energy: -140.156
Base-Backbone interact. energy: -0.211
local terms energy: -165.525984
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -37.018
flat angles C4'-P-C4' energy: -34.988
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -41.594
Dist. restrs. and SS energy: 4.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -504.148780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.148780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.235708 (E_RNA)
where:
Base-Base interactions energy: -337.257
where: short stacking energy: -147.489
Base-Backbone interact. energy: -0.423
local terms energy: -168.555940
where:
bonds (distance) C4'-P energy: -29.675
bonds (distance) P-C4' energy: -36.685
flat angles C4'-P-C4' energy: -34.176
flat angles P-C4'-P energy: -27.598
tors. eta vs tors. theta energy: -40.421
Dist. restrs. and SS energy: 2.087 (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: 9
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -427.012022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.012022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.078096 (E_RNA)
where:
Base-Base interactions energy: -278.164
where: short stacking energy: -131.716
Base-Backbone interact. energy: -0.273
local terms energy: -151.641434
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -25.199
tors. eta vs tors. theta energy: -44.881
Dist. restrs. and SS energy: 3.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -373.664777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.664777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.084621 (E_RNA)
where:
Base-Base interactions energy: -242.659
where: short stacking energy: -108.047
Base-Backbone interact. energy: -0.442
local terms energy: -131.983123
where:
bonds (distance) C4'-P energy: -27.897
bonds (distance) P-C4' energy: -34.094
flat angles C4'-P-C4' energy: -23.666
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -30.198
Dist. restrs. and SS energy: 1.420 (S_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: 105
Temperature: 1.300000
Total energy: -320.719814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.719814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.049512 (E_RNA)
where:
Base-Base interactions energy: -191.548
where: short stacking energy: -96.999
Base-Backbone interact. energy: -1.449
local terms energy: -131.052280
where:
bonds (distance) C4'-P energy: -31.059
bonds (distance) P-C4' energy: -28.308
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -15.922
tors. eta vs tors. theta energy: -24.712
Dist. restrs. and SS energy: 3.330 (S_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: -269.800488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.800488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.418920 (E_RNA)
where:
Base-Base interactions energy: -154.630
where: short stacking energy: -60.100
Base-Backbone interact. energy: 3.506
local terms energy: -125.295700
where:
bonds (distance) C4'-P energy: -30.312
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -5.571
Dist. restrs. and SS energy: 6.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -583.331138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.331138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.107192 (E_RNA)
where:
Base-Base interactions energy: -399.427
where: short stacking energy: -181.484
Base-Backbone interact. energy: -0.606
local terms energy: -185.074130
where:
bonds (distance) C4'-P energy: -32.791
bonds (distance) P-C4' energy: -39.033
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -55.631
Dist. restrs. and SS energy: 1.776 (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: 106
Temperature: 0.950000
Total energy: -567.664687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.664687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.690199 (E_RNA)
where:
Base-Base interactions energy: -386.994
where: short stacking energy: -173.861
Base-Backbone interact. energy: -0.748
local terms energy: -181.948057
where:
bonds (distance) C4'-P energy: -30.779
bonds (distance) P-C4' energy: -37.498
flat angles C4'-P-C4' energy: -33.424
flat angles P-C4'-P energy: -22.096
tors. eta vs tors. theta energy: -58.151
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -573.499555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.499555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.931650 (E_RNA)
where:
Base-Base interactions energy: -411.649
where: short stacking energy: -159.346
Base-Backbone interact. energy: -1.474
local terms energy: -162.948979
where:
bonds (distance) C4'-P energy: -35.059
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -35.309
flat angles P-C4'-P energy: -19.296
tors. eta vs tors. theta energy: -42.937
Dist. restrs. and SS energy: 2.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -523.481160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.481160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.091370 (E_RNA)
where:
Base-Base interactions energy: -360.719
where: short stacking energy: -152.549
Base-Backbone interact. energy: 0.455
local terms energy: -164.827355
where:
bonds (distance) C4'-P energy: -27.736
bonds (distance) P-C4' energy: -33.313
flat angles C4'-P-C4' energy: -38.027
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -42.536
Dist. restrs. and SS energy: 1.610 (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: 4
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -533.999245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.999245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.432924 (E_RNA)
where:
Base-Base interactions energy: -388.105
where: short stacking energy: -160.234
Base-Backbone interact. energy: -0.158
local terms energy: -148.474834
where:
bonds (distance) C4'-P energy: -22.608
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -31.901
flat angles P-C4'-P energy: -19.553
tors. eta vs tors. theta energy: -42.047
Dist. restrs. and SS energy: 2.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -462.359181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.359181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.054878 (E_RNA)
where:
Base-Base interactions energy: -320.632
where: short stacking energy: -133.976
Base-Backbone interact. energy: -0.502
local terms energy: -142.921494
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -35.220
Dist. restrs. and SS energy: 1.696 (S_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: 106
Temperature: 1.200000
Total energy: -425.984270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.984270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.890345 (E_RNA)
where:
Base-Base interactions energy: -282.176
where: short stacking energy: -134.171
Base-Backbone interact. energy: -0.342
local terms energy: -145.371631
where:
bonds (distance) C4'-P energy: -22.561
bonds (distance) P-C4' energy: -25.500
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -26.665
tors. eta vs tors. theta energy: -43.034
Dist. restrs. and SS energy: 1.906 (S_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: 106
Temperature: 1.250000
Total energy: -374.492742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.492742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.482868 (E_RNA)
where:
Base-Base interactions energy: -245.031
where: short stacking energy: -111.641
Base-Backbone interact. energy: -0.306
local terms energy: -131.146764
where:
bonds (distance) C4'-P energy: -27.457
bonds (distance) P-C4' energy: -26.529
flat angles C4'-P-C4' energy: -26.837
flat angles P-C4'-P energy: -20.764
tors. eta vs tors. theta energy: -29.559
Dist. restrs. and SS energy: 1.990 (S_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: 106
Temperature: 1.300000
Total energy: -319.864723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.864723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.316551 (E_RNA)
where:
Base-Base interactions energy: -193.186
where: short stacking energy: -98.981
Base-Backbone interact. energy: -0.588
local terms energy: -127.542487
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -30.049
flat angles C4'-P-C4' energy: -29.246
flat angles P-C4'-P energy: -17.124
tors. eta vs tors. theta energy: -23.047
Dist. restrs. and SS energy: 1.452 (S_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: -227.049790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.049790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.089976 (E_RNA)
where:
Base-Base interactions energy: -118.612
where: short stacking energy: -71.814
Base-Backbone interact. energy: 1.672
local terms energy: -114.150738
where:
bonds (distance) C4'-P energy: -23.964
bonds (distance) P-C4' energy: -32.803
flat angles C4'-P-C4' energy: -30.392
flat angles P-C4'-P energy: -8.636
tors. eta vs tors. theta energy: -18.355
Dist. restrs. and SS energy: 4.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -591.675273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.675273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.418500 (E_RNA)
where:
Base-Base interactions energy: -411.571
where: short stacking energy: -188.079
Base-Backbone interact. energy: -0.109
local terms energy: -181.738721
where:
bonds (distance) C4'-P energy: -33.102
bonds (distance) P-C4' energy: -38.579
flat angles C4'-P-C4' energy: -27.925
flat angles P-C4'-P energy: -25.783
tors. eta vs tors. theta energy: -56.349
Dist. restrs. and SS energy: 1.743 (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: 3
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -585.696441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.696441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.994595 (E_RNA)
where:
Base-Base interactions energy: -410.198
where: short stacking energy: -162.563
Base-Backbone interact. energy: -1.036
local terms energy: -175.762166
where:
bonds (distance) C4'-P energy: -32.301
bonds (distance) P-C4' energy: -33.950
flat angles C4'-P-C4' energy: -38.708
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -50.470
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -562.359640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.359640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.329250 (E_RNA)
where:
Base-Base interactions energy: -387.132
where: short stacking energy: -168.784
Base-Backbone interact. energy: -0.312
local terms energy: -176.885065
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -36.667
flat angles P-C4'-P energy: -27.712
tors. eta vs tors. theta energy: -56.091
Dist. restrs. and SS energy: 1.970 (S_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: 107
Temperature: 1.050000
Total energy: -550.088388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.088388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.761556 (E_RNA)
where:
Base-Base interactions energy: -391.553
where: short stacking energy: -160.122
Base-Backbone interact. energy: -0.318
local terms energy: -161.370600
where:
bonds (distance) C4'-P energy: -31.357
bonds (distance) P-C4' energy: -28.192
flat angles C4'-P-C4' energy: -38.550
flat angles P-C4'-P energy: -18.354
tors. eta vs tors. theta energy: -44.918
Dist. restrs. and SS energy: 2.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -513.067427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.067427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.204730 (E_RNA)
where:
Base-Base interactions energy: -355.980
where: short stacking energy: -152.675
Base-Backbone interact. energy: 0.124
local terms energy: -159.348471
where:
bonds (distance) C4'-P energy: -28.915
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -33.669
flat angles P-C4'-P energy: -28.811
tors. eta vs tors. theta energy: -40.693
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -478.585676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.585676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.942659 (E_RNA)
where:
Base-Base interactions energy: -334.841
where: short stacking energy: -137.830
Base-Backbone interact. energy: -0.431
local terms energy: -145.670035
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -32.940
flat angles C4'-P-C4' energy: -22.317
flat angles P-C4'-P energy: -26.084
tors. eta vs tors. theta energy: -36.075
Dist. restrs. and SS energy: 2.357 (S_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: 107
Temperature: 1.200000
Total energy: -421.653665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.653665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.294991 (E_RNA)
where:
Base-Base interactions energy: -278.182
where: short stacking energy: -111.617
Base-Backbone interact. energy: -1.518
local terms energy: -145.594964
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -34.463
flat angles C4'-P-C4' energy: -33.472
flat angles P-C4'-P energy: -21.720
tors. eta vs tors. theta energy: -29.120
Dist. restrs. and SS energy: 3.641 (S_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: 107
Temperature: 1.250000
Total energy: -361.241157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.241157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.438662 (E_RNA)
where:
Base-Base interactions energy: -231.461
where: short stacking energy: -107.545
Base-Backbone interact. energy: -0.815
local terms energy: -131.162657
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -31.371
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -19.878
tors. eta vs tors. theta energy: -27.044
Dist. restrs. and SS energy: 2.198 (S_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: 107
Temperature: 1.300000
Total energy: -290.489475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.489475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.572053 (E_RNA)
where:
Base-Base interactions energy: -183.069
where: short stacking energy: -90.153
Base-Backbone interact. energy: 0.203
local terms energy: -110.705591
where:
bonds (distance) C4'-P energy: -17.225
bonds (distance) P-C4' energy: -24.247
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -18.336
tors. eta vs tors. theta energy: -22.292
Dist. restrs. and SS energy: 3.083 (S_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: 107
Temperature: 1.350000
Total energy: -222.442181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.442181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.897251 (E_RNA)
where:
Base-Base interactions energy: -123.585
where: short stacking energy: -73.671
Base-Backbone interact. energy: -0.556
local terms energy: -102.756132
where:
bonds (distance) C4'-P energy: -15.104
bonds (distance) P-C4' energy: -33.345
flat angles C4'-P-C4' energy: -21.490
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -10.885
Dist. restrs. and SS energy: 4.455 (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: 1
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -603.038381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.038381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.901321 (E_RNA)
where:
Base-Base interactions energy: -414.224
where: short stacking energy: -180.426
Base-Backbone interact. energy: -0.468
local terms energy: -190.209205
where:
bonds (distance) C4'-P energy: -31.449
bonds (distance) P-C4' energy: -34.024
flat angles C4'-P-C4' energy: -40.235
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -60.411
Dist. restrs. and SS energy: 1.863 (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: 108
Temperature: 0.950000
Total energy: -591.942304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.942304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.210398 (E_RNA)
where:
Base-Base interactions energy: -416.312
where: short stacking energy: -165.159
Base-Backbone interact. energy: -1.113
local terms energy: -176.785176
where:
bonds (distance) C4'-P energy: -28.819
bonds (distance) P-C4' energy: -34.393
flat angles C4'-P-C4' energy: -39.958
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -52.894
Dist. restrs. and SS energy: 2.268 (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: 108
Temperature: 1.000000
Total energy: -542.715112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.715112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.792123 (E_RNA)
where:
Base-Base interactions energy: -368.506
where: short stacking energy: -161.416
Base-Backbone interact. energy: -0.135
local terms energy: -175.151629
where:
bonds (distance) C4'-P energy: -34.010
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -38.580
flat angles P-C4'-P energy: -25.281
tors. eta vs tors. theta energy: -49.004
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -499.806332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.806332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.830195 (E_RNA)
where:
Base-Base interactions energy: -350.827
where: short stacking energy: -153.519
Base-Backbone interact. energy: 0.561
local terms energy: -151.563910
where:
bonds (distance) C4'-P energy: -36.442
bonds (distance) P-C4' energy: -22.389
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -12.346
tors. eta vs tors. theta energy: -49.713
Dist. restrs. and SS energy: 2.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -506.815843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.815843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.010704 (E_RNA)
where:
Base-Base interactions energy: -349.419
where: short stacking energy: -140.035
Base-Backbone interact. energy: -0.404
local terms energy: -160.188012
where:
bonds (distance) C4'-P energy: -27.352
bonds (distance) P-C4' energy: -34.308
flat angles C4'-P-C4' energy: -31.171
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -47.160
Dist. restrs. and SS energy: 3.195 (S_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: 108
Temperature: 1.150000
Total energy: -488.657491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.657491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.627384 (E_RNA)
where:
Base-Base interactions energy: -323.539
where: short stacking energy: -147.532
Base-Backbone interact. energy: -0.677
local terms energy: -167.411355
where:
bonds (distance) C4'-P energy: -36.131
bonds (distance) P-C4' energy: -31.229
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -43.259
Dist. restrs. and SS energy: 2.970 (S_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: 108
Temperature: 1.200000
Total energy: -364.671763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.671763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.914280 (E_RNA)
where:
Base-Base interactions energy: -224.199
where: short stacking energy: -105.655
Base-Backbone interact. energy: -0.033
local terms energy: -143.681882
where:
bonds (distance) C4'-P energy: -24.986
bonds (distance) P-C4' energy: -33.524
flat angles C4'-P-C4' energy: -32.762
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -28.500
Dist. restrs. and SS energy: 3.243 (S_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: -396.722204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.722204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.604394 (E_RNA)
where:
Base-Base interactions energy: -251.018
where: short stacking energy: -111.334
Base-Backbone interact. energy: -0.511
local terms energy: -148.075556
where:
bonds (distance) C4'-P energy: -31.521
bonds (distance) P-C4' energy: -27.621
flat angles C4'-P-C4' energy: -26.618
flat angles P-C4'-P energy: -28.225
tors. eta vs tors. theta energy: -34.091
Dist. restrs. and SS energy: 2.882 (S_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: 108
Temperature: 1.300000
Total energy: -267.250077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.250077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.714436 (E_RNA)
where:
Base-Base interactions energy: -164.556
where: short stacking energy: -76.868
Base-Backbone interact. energy: -0.726
local terms energy: -104.432588
where:
bonds (distance) C4'-P energy: -25.051
bonds (distance) P-C4' energy: -37.450
flat angles C4'-P-C4' energy: -23.249
flat angles P-C4'-P energy: -15.596
tors. eta vs tors. theta energy: -3.087
Dist. restrs. and SS energy: 2.464 (S_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: 108
Temperature: 1.350000
Total energy: -212.882071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.882071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.342541 (E_RNA)
where:
Base-Base interactions energy: -109.503
where: short stacking energy: -60.266
Base-Backbone interact. energy: 0.887
local terms energy: -111.726201
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -27.173
flat angles C4'-P-C4' energy: -37.064
flat angles P-C4'-P energy: -16.192
tors. eta vs tors. theta energy: -3.915
Dist. restrs. and SS energy: 7.460 (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: 1
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -595.842157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.842157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.173700 (E_RNA)
where:
Base-Base interactions energy: -406.567
where: short stacking energy: -178.286
Base-Backbone interact. energy: -0.920
local terms energy: -190.686466
where:
bonds (distance) C4'-P energy: -36.667
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -38.666
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -57.828
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -598.874701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.874701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.363943 (E_RNA)
where:
Base-Base interactions energy: -428.449
where: short stacking energy: -174.505
Base-Backbone interact. energy: -0.845
local terms energy: -171.069998
where:
bonds (distance) C4'-P energy: -29.847
bonds (distance) P-C4' energy: -32.103
flat angles C4'-P-C4' energy: -39.533
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -49.212
Dist. restrs. and SS energy: 1.489 (S_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: 109
Temperature: 1.000000
Total energy: -548.493841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.493841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.059144 (E_RNA)
where:
Base-Base interactions energy: -382.704
where: short stacking energy: -168.492
Base-Backbone interact. energy: -0.170
local terms energy: -168.185092
where:
bonds (distance) C4'-P energy: -29.365
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -30.773
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -54.786
Dist. restrs. and SS energy: 2.565 (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: 7
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -531.239139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.239139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.283471 (E_RNA)
where:
Base-Base interactions energy: -369.252
where: short stacking energy: -154.676
Base-Backbone interact. energy: -0.843
local terms energy: -162.189217
where:
bonds (distance) C4'-P energy: -30.135
bonds (distance) P-C4' energy: -35.298
flat angles C4'-P-C4' energy: -27.995
flat angles P-C4'-P energy: -26.409
tors. eta vs tors. theta energy: -42.351
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -538.107810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.107810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.434041 (E_RNA)
where:
Base-Base interactions energy: -363.489
where: short stacking energy: -155.303
Base-Backbone interact. energy: -0.764
local terms energy: -176.180912
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -29.123
flat angles C4'-P-C4' energy: -42.481
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -56.052
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -470.266357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.266357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.890155 (E_RNA)
where:
Base-Base interactions energy: -308.562
where: short stacking energy: -140.948
Base-Backbone interact. energy: -0.026
local terms energy: -163.302733
where:
bonds (distance) C4'-P energy: -31.780
bonds (distance) P-C4' energy: -33.332
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -41.509
Dist. restrs. and SS energy: 1.624 (S_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: 109
Temperature: 1.200000
Total energy: -388.530604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.530604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.522829 (E_RNA)
where:
Base-Base interactions energy: -250.227
where: short stacking energy: -104.931
Base-Backbone interact. energy: 0.105
local terms energy: -140.400434
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -39.287
flat angles C4'-P-C4' energy: -28.234
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -30.198
Dist. restrs. and SS energy: 1.992 (S_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: -402.088072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.088072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.484718 (E_RNA)
where:
Base-Base interactions energy: -260.923
where: short stacking energy: -121.414
Base-Backbone interact. energy: 3.302
local terms energy: -147.969735
where:
bonds (distance) C4'-P energy: -34.578
bonds (distance) P-C4' energy: -33.294
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -20.451
tors. eta vs tors. theta energy: -28.644
Dist. restrs. and SS energy: 3.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -288.333958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.333958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.011032 (E_RNA)
where:
Base-Base interactions energy: -167.941
where: short stacking energy: -87.204
Base-Backbone interact. energy: 0.286
local terms energy: -122.356437
where:
bonds (distance) C4'-P energy: -24.239
bonds (distance) P-C4' energy: -36.341
flat angles C4'-P-C4' energy: -33.474
flat angles P-C4'-P energy: -9.673
tors. eta vs tors. theta energy: -18.630
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -207.993942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.993942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.858103 (E_RNA)
where:
Base-Base interactions energy: -112.066
where: short stacking energy: -60.390
Base-Backbone interact. energy: 0.311
local terms energy: -107.103102
where:
bonds (distance) C4'-P energy: -14.264
bonds (distance) P-C4' energy: -32.877
flat angles C4'-P-C4' energy: -28.266
flat angles P-C4'-P energy: -19.599
tors. eta vs tors. theta energy: -12.098
Dist. restrs. and SS energy: 10.864 (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: 3
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -613.908568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.908568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.849761 (E_RNA)
where:
Base-Base interactions energy: -441.693
where: short stacking energy: -172.352
Base-Backbone interact. energy: -0.334
local terms energy: -173.822712
where:
bonds (distance) C4'-P energy: -30.607
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -37.998
flat angles P-C4'-P energy: -24.851
tors. eta vs tors. theta energy: -49.826
Dist. restrs. and SS energy: 1.941 (S_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: 110
Temperature: 0.950000
Total energy: -577.301706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.301706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.524867 (E_RNA)
where:
Base-Base interactions energy: -399.236
where: short stacking energy: -173.052
Base-Backbone interact. energy: -0.004
local terms energy: -179.284749
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -35.402
flat angles C4'-P-C4' energy: -38.444
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -53.974
Dist. restrs. and SS energy: 1.223 (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: 6
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -561.783920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.783920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.971087 (E_RNA)
where:
Base-Base interactions energy: -386.327
where: short stacking energy: -167.015
Base-Backbone interact. energy: -0.730
local terms energy: -176.913955
where:
bonds (distance) C4'-P energy: -34.669
bonds (distance) P-C4' energy: -35.231
flat angles C4'-P-C4' energy: -27.934
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -55.274
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -531.921173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.921173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.223373 (E_RNA)
where:
Base-Base interactions energy: -372.367
where: short stacking energy: -154.234
Base-Backbone interact. energy: -1.084
local terms energy: -159.772395
where:
bonds (distance) C4'-P energy: -32.403
bonds (distance) P-C4' energy: -34.151
flat angles C4'-P-C4' energy: -25.568
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -47.797
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -522.234957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.234957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.382518 (E_RNA)
where:
Base-Base interactions energy: -357.957
where: short stacking energy: -164.078
Base-Backbone interact. energy: -0.108
local terms energy: -167.725169
where:
bonds (distance) C4'-P energy: -26.485
bonds (distance) P-C4' energy: -32.970
flat angles C4'-P-C4' energy: -29.934
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -54.258
Dist. restrs. and SS energy: 2.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -509.913931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.913931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.355252 (E_RNA)
where:
Base-Base interactions energy: -357.154
where: short stacking energy: -160.044
Base-Backbone interact. energy: -0.242
local terms energy: -155.958701
where:
bonds (distance) C4'-P energy: -24.444
bonds (distance) P-C4' energy: -35.466
flat angles C4'-P-C4' energy: -27.940
flat angles P-C4'-P energy: -18.760
tors. eta vs tors. theta energy: -49.350
Dist. restrs. and SS energy: 3.441 (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: 110
Temperature: 1.200000
Total energy: -404.136342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.136342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.425517 (E_RNA)
where:
Base-Base interactions energy: -256.697
where: short stacking energy: -126.232
Base-Backbone interact. energy: -0.920
local terms energy: -151.808949
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -39.094
flat angles P-C4'-P energy: -24.716
tors. eta vs tors. theta energy: -30.249
Dist. restrs. and SS energy: 5.289 (S_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: 110
Temperature: 1.250000
Total energy: -385.495018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.495018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.226114 (E_RNA)
where:
Base-Base interactions energy: -262.334
where: short stacking energy: -120.823
Base-Backbone interact. energy: 4.220
local terms energy: -130.112108
where:
bonds (distance) C4'-P energy: -30.013
bonds (distance) P-C4' energy: -21.168
flat angles C4'-P-C4' energy: -29.280
flat angles P-C4'-P energy: -14.352
tors. eta vs tors. theta energy: -35.299
Dist. restrs. and SS energy: 2.731 (S_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: 110
Temperature: 1.300000
Total energy: -290.205819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.205819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.985580 (E_RNA)
where:
Base-Base interactions energy: -168.575
where: short stacking energy: -91.325
Base-Backbone interact. energy: -1.255
local terms energy: -123.155676
where:
bonds (distance) C4'-P energy: -31.599
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -20.901
flat angles P-C4'-P energy: -18.435
tors. eta vs tors. theta energy: -22.888
Dist. restrs. and SS energy: 2.780 (S_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: -202.275274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.275274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.385425 (E_RNA)
where:
Base-Base interactions energy: -110.306
where: short stacking energy: -51.326
Base-Backbone interact. energy: -1.085
local terms energy: -96.994446
where:
bonds (distance) C4'-P energy: -29.470
bonds (distance) P-C4' energy: -38.378
flat angles C4'-P-C4' energy: -24.898
flat angles P-C4'-P energy: -6.318
tors. eta vs tors. theta energy: 2.070
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: 1, replica: 3
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -602.835713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.835713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.323728 (E_RNA)
where:
Base-Base interactions energy: -431.230
where: short stacking energy: -160.538
Base-Backbone interact. energy: -0.023
local terms energy: -174.070219
where:
bonds (distance) C4'-P energy: -33.220
bonds (distance) P-C4' energy: -34.927
flat angles C4'-P-C4' energy: -34.595
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -48.230
Dist. restrs. and SS energy: 2.488 (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: 1
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -566.241125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.241125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.682814 (E_RNA)
where:
Base-Base interactions energy: -389.103
where: short stacking energy: -157.559
Base-Backbone interact. energy: -0.010
local terms energy: -178.569499
where:
bonds (distance) C4'-P energy: -35.465
bonds (distance) P-C4' energy: -26.125
flat angles C4'-P-C4' energy: -34.091
flat angles P-C4'-P energy: -28.298
tors. eta vs tors. theta energy: -54.592
Dist. restrs. and SS energy: 1.442 (S_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: 111
Temperature: 1.000000
Total energy: -560.806240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.806240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.661173 (E_RNA)
where:
Base-Base interactions energy: -389.130
where: short stacking energy: -177.382
Base-Backbone interact. energy: -0.039
local terms energy: -173.492247
where:
bonds (distance) C4'-P energy: -27.727
bonds (distance) P-C4' energy: -31.963
flat angles C4'-P-C4' energy: -31.214
flat angles P-C4'-P energy: -27.350
tors. eta vs tors. theta energy: -55.238
Dist. restrs. and SS energy: 1.855 (S_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: 111
Temperature: 1.050000
Total energy: -522.366706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.366706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.192443 (E_RNA)
where:
Base-Base interactions energy: -350.147
where: short stacking energy: -153.199
Base-Backbone interact. energy: 0.547
local terms energy: -174.592471
where:
bonds (distance) C4'-P energy: -36.851
bonds (distance) P-C4' energy: -27.838
flat angles C4'-P-C4' energy: -32.931
flat angles P-C4'-P energy: -24.753
tors. eta vs tors. theta energy: -52.220
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -488.690933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.690933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.784320 (E_RNA)
where:
Base-Base interactions energy: -313.054
where: short stacking energy: -134.816
Base-Backbone interact. energy: -0.096
local terms energy: -177.908904
where:
bonds (distance) C4'-P energy: -36.192
bonds (distance) P-C4' energy: -33.808
flat angles C4'-P-C4' energy: -38.257
flat angles P-C4'-P energy: -26.046
tors. eta vs tors. theta energy: -43.605
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -512.041578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.041578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.154624 (E_RNA)
where:
Base-Base interactions energy: -336.817
where: short stacking energy: -144.437
Base-Backbone interact. energy: 1.658
local terms energy: -178.995439
where:
bonds (distance) C4'-P energy: -32.577
bonds (distance) P-C4' energy: -38.689
flat angles C4'-P-C4' energy: -35.306
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -49.242
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -402.968781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.968781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.749752 (E_RNA)
where:
Base-Base interactions energy: -265.258
where: short stacking energy: -112.667
Base-Backbone interact. energy: -0.375
local terms energy: -139.117289
where:
bonds (distance) C4'-P energy: -26.220
bonds (distance) P-C4' energy: -33.599
flat angles C4'-P-C4' energy: -34.085
flat angles P-C4'-P energy: -16.219
tors. eta vs tors. theta energy: -28.994
Dist. restrs. and SS energy: 1.781 (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: 2
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -398.597548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.597548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.811342 (E_RNA)
where:
Base-Base interactions energy: -262.647
where: short stacking energy: -124.455
Base-Backbone interact. energy: 0.324
local terms energy: -138.487872
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -17.329
flat angles C4'-P-C4' energy: -38.893
flat angles P-C4'-P energy: -17.133
tors. eta vs tors. theta energy: -36.629
Dist. restrs. and SS energy: 2.214 (S_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: 111
Temperature: 1.300000
Total energy: -273.680093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.680093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.285242 (E_RNA)
where:
Base-Base interactions energy: -153.287
where: short stacking energy: -71.110
Base-Backbone interact. energy: -0.852
local terms energy: -122.146511
where:
bonds (distance) C4'-P energy: -29.469
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -17.925
tors. eta vs tors. theta energy: -15.655
Dist. restrs. and SS energy: 2.605 (S_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: -201.574676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.574676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.739582 (E_RNA)
where:
Base-Base interactions energy: -104.402
where: short stacking energy: -61.606
Base-Backbone interact. energy: -0.862
local terms energy: -107.475146
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -29.086
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -7.590
Dist. restrs. and SS energy: 11.165 (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: 3
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -604.295331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.295331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.723823 (E_RNA)
where:
Base-Base interactions energy: -437.674
where: short stacking energy: -175.522
Base-Backbone interact. energy: -0.411
local terms energy: -168.638843
where:
bonds (distance) C4'-P energy: -27.774
bonds (distance) P-C4' energy: -36.302
flat angles C4'-P-C4' energy: -35.680
flat angles P-C4'-P energy: -22.832
tors. eta vs tors. theta energy: -46.052
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -580.893834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.893834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.985540 (E_RNA)
where:
Base-Base interactions energy: -393.559
where: short stacking energy: -179.252
Base-Backbone interact. energy: -0.032
local terms energy: -189.394598
where:
bonds (distance) C4'-P energy: -32.488
bonds (distance) P-C4' energy: -34.297
flat angles C4'-P-C4' energy: -39.271
flat angles P-C4'-P energy: -26.148
tors. eta vs tors. theta energy: -57.190
Dist. restrs. and SS energy: 2.092 (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: 4
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -545.656961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.656961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.295102 (E_RNA)
where:
Base-Base interactions energy: -367.176
where: short stacking energy: -163.228
Base-Backbone interact. energy: -0.630
local terms energy: -179.489285
where:
bonds (distance) C4'-P energy: -37.069
bonds (distance) P-C4' energy: -30.211
flat angles C4'-P-C4' energy: -33.750
flat angles P-C4'-P energy: -26.754
tors. eta vs tors. theta energy: -51.705
Dist. restrs. and SS energy: 1.638 (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: 6
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -548.044632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.044632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.165636 (E_RNA)
where:
Base-Base interactions energy: -367.862
where: short stacking energy: -160.957
Base-Backbone interact. energy: -0.718
local terms energy: -182.585411
where:
bonds (distance) C4'-P energy: -36.302
bonds (distance) P-C4' energy: -32.914
flat angles C4'-P-C4' energy: -38.099
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -53.902
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -524.077424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.077424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.352300 (E_RNA)
where:
Base-Base interactions energy: -363.827
where: short stacking energy: -159.238
Base-Backbone interact. energy: -0.127
local terms energy: -163.398009
where:
bonds (distance) C4'-P energy: -30.216
bonds (distance) P-C4' energy: -31.208
flat angles C4'-P-C4' energy: -33.817
flat angles P-C4'-P energy: -18.002
tors. eta vs tors. theta energy: -50.154
Dist. restrs. and SS energy: 3.275 (S_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: 112
Temperature: 1.150000
Total energy: -474.472596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.472596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.550624 (E_RNA)
where:
Base-Base interactions energy: -321.004
where: short stacking energy: -137.405
Base-Backbone interact. energy: -0.133
local terms energy: -155.413589
where:
bonds (distance) C4'-P energy: -26.985
bonds (distance) P-C4' energy: -33.866
flat angles C4'-P-C4' energy: -37.795
flat angles P-C4'-P energy: -14.401
tors. eta vs tors. theta energy: -42.367
Dist. restrs. and SS energy: 2.078 (S_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: 112
Temperature: 1.200000
Total energy: -406.602003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.602003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.017354 (E_RNA)
where:
Base-Base interactions energy: -265.798
where: short stacking energy: -119.317
Base-Backbone interact. energy: -0.498
local terms energy: -142.721439
where:
bonds (distance) C4'-P energy: -28.934
bonds (distance) P-C4' energy: -33.752
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -28.904
Dist. restrs. and SS energy: 2.415 (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: 9
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -367.916541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.916541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.955833 (E_RNA)
where:
Base-Base interactions energy: -239.817
where: short stacking energy: -100.196
Base-Backbone interact. energy: 1.160
local terms energy: -132.299245
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -26.630
flat angles C4'-P-C4' energy: -27.045
flat angles P-C4'-P energy: -24.530
tors. eta vs tors. theta energy: -30.786
Dist. restrs. and SS energy: 3.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -279.421735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.421735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.661587 (E_RNA)
where:
Base-Base interactions energy: -165.578
where: short stacking energy: -80.473
Base-Backbone interact. energy: 0.804
local terms energy: -118.160743
where:
bonds (distance) C4'-P energy: -20.380
bonds (distance) P-C4' energy: -33.043
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -9.335
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -207.326640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.326640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.453459 (E_RNA)
where:
Base-Base interactions energy: -112.737
where: short stacking energy: -55.298
Base-Backbone interact. energy: -0.699
local terms energy: -103.017991
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -32.879
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -0.992
Dist. restrs. and SS energy: 9.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -606.282204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.282204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.577007 (E_RNA)
where:
Base-Base interactions energy: -426.294
where: short stacking energy: -169.686
Base-Backbone interact. energy: -0.154
local terms energy: -182.128788
where:
bonds (distance) C4'-P energy: -35.509
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -40.633
flat angles P-C4'-P energy: -25.506
tors. eta vs tors. theta energy: -50.591
Dist. restrs. and SS energy: 2.295 (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: 4
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -565.978440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.978440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.744028 (E_RNA)
where:
Base-Base interactions energy: -380.583
where: short stacking energy: -170.027
Base-Backbone interact. energy: -0.562
local terms energy: -187.598829
where:
bonds (distance) C4'-P energy: -35.284
bonds (distance) P-C4' energy: -32.485
flat angles C4'-P-C4' energy: -37.848
flat angles P-C4'-P energy: -29.785
tors. eta vs tors. theta energy: -52.197
Dist. restrs. and SS energy: 2.766 (S_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: 113
Temperature: 1.000000
Total energy: -574.674351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.674351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.539100 (E_RNA)
where:
Base-Base interactions energy: -390.473
where: short stacking energy: -176.588
Base-Backbone interact. energy: -0.003
local terms energy: -186.062891
where:
bonds (distance) C4'-P energy: -29.884
bonds (distance) P-C4' energy: -31.500
flat angles C4'-P-C4' energy: -41.025
flat angles P-C4'-P energy: -29.323
tors. eta vs tors. theta energy: -54.332
Dist. restrs. and SS energy: 1.865 (S_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: -534.087264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.087264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.275575 (E_RNA)
where:
Base-Base interactions energy: -356.351
where: short stacking energy: -166.030
Base-Backbone interact. energy: -0.030
local terms energy: -179.894378
where:
bonds (distance) C4'-P energy: -28.443
bonds (distance) P-C4' energy: -38.307
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -58.482
Dist. restrs. and SS energy: 2.188 (S_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: 113
Temperature: 1.100000
Total energy: -540.290696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.290696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.100727 (E_RNA)
where:
Base-Base interactions energy: -369.942
where: short stacking energy: -168.019
Base-Backbone interact. energy: -0.165
local terms energy: -171.994241
where:
bonds (distance) C4'-P energy: -25.756
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -36.782
flat angles P-C4'-P energy: -28.385
tors. eta vs tors. theta energy: -54.233
Dist. restrs. and SS energy: 1.810 (S_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: 113
Temperature: 1.150000
Total energy: -443.666892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.666892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.814478 (E_RNA)
where:
Base-Base interactions energy: -298.181
where: short stacking energy: -134.645
Base-Backbone interact. energy: 1.154
local terms energy: -149.787066
where:
bonds (distance) C4'-P energy: -28.285
bonds (distance) P-C4' energy: -35.380
flat angles C4'-P-C4' energy: -32.450
flat angles P-C4'-P energy: -16.493
tors. eta vs tors. theta energy: -37.179
Dist. restrs. and SS energy: 3.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -395.849648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.849648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.836521 (E_RNA)
where:
Base-Base interactions energy: -249.637
where: short stacking energy: -121.986
Base-Backbone interact. energy: -0.847
local terms energy: -148.352440
where:
bonds (distance) C4'-P energy: -31.348
bonds (distance) P-C4' energy: -23.240
flat angles C4'-P-C4' energy: -35.248
flat angles P-C4'-P energy: -19.653
tors. eta vs tors. theta energy: -38.863
Dist. restrs. and SS energy: 2.987 (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: 113
Temperature: 1.250000
Total energy: -382.098089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.098089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.149694 (E_RNA)
where:
Base-Base interactions energy: -249.096
where: short stacking energy: -122.779
Base-Backbone interact. energy: -0.104
local terms energy: -134.949509
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -28.175
flat angles P-C4'-P energy: -19.406
tors. eta vs tors. theta energy: -35.339
Dist. restrs. and SS energy: 2.052 (S_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: 113
Temperature: 1.300000
Total energy: -270.961457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.961457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.321431 (E_RNA)
where:
Base-Base interactions energy: -152.148
where: short stacking energy: -80.447
Base-Backbone interact. energy: 0.555
local terms energy: -121.728300
where:
bonds (distance) C4'-P energy: -29.167
bonds (distance) P-C4' energy: -27.190
flat angles C4'-P-C4' energy: -22.407
flat angles P-C4'-P energy: -22.330
tors. eta vs tors. theta energy: -20.634
Dist. restrs. and SS energy: 2.360 (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: 113
Temperature: 1.350000
Total energy: -247.889772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.889772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.345423 (E_RNA)
where:
Base-Base interactions energy: -141.455
where: short stacking energy: -64.360
Base-Backbone interact. energy: 0.681
local terms energy: -111.572214
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -27.668
flat angles P-C4'-P energy: -19.172
tors. eta vs tors. theta energy: -10.472
Dist. restrs. and SS energy: 4.456 (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: 114
Temperature: 0.900000
Total energy: -606.374025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.374025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.110886 (E_RNA)
where:
Base-Base interactions energy: -426.938
where: short stacking energy: -173.488
Base-Backbone interact. energy: -0.922
local terms energy: -180.250609
where:
bonds (distance) C4'-P energy: -31.876
bonds (distance) P-C4' energy: -39.199
flat angles C4'-P-C4' energy: -36.016
flat angles P-C4'-P energy: -25.139
tors. eta vs tors. theta energy: -48.021
Dist. restrs. and SS energy: 1.737 (S_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: 114
Temperature: 0.950000
Total energy: -552.199068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.199068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.093978 (E_RNA)
where:
Base-Base interactions energy: -366.478
where: short stacking energy: -162.132
Base-Backbone interact. energy: -0.279
local terms energy: -187.336385
where:
bonds (distance) C4'-P energy: -35.556
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -41.650
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -55.422
Dist. restrs. and SS energy: 1.895 (S_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: 114
Temperature: 1.000000
Total energy: -563.726016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.726016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.030596 (E_RNA)
where:
Base-Base interactions energy: -384.766
where: short stacking energy: -161.383
Base-Backbone interact. energy: -0.188
local terms energy: -181.076341
where:
bonds (distance) C4'-P energy: -32.452
bonds (distance) P-C4' energy: -31.684
flat angles C4'-P-C4' energy: -38.014
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -55.053
Dist. restrs. and SS energy: 2.305 (S_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: -541.365349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.365349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.435565 (E_RNA)
where:
Base-Base interactions energy: -369.031
where: short stacking energy: -157.898
Base-Backbone interact. energy: -0.017
local terms energy: -175.388000
where:
bonds (distance) C4'-P energy: -30.768
bonds (distance) P-C4' energy: -35.267
flat angles C4'-P-C4' energy: -36.034
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -47.380
Dist. restrs. and SS energy: 3.070 (S_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: 114
Temperature: 1.100000
Total energy: -512.310296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.310296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.515928 (E_RNA)
where:
Base-Base interactions energy: -357.805
where: short stacking energy: -145.557
Base-Backbone interact. energy: -0.064
local terms energy: -156.647025
where:
bonds (distance) C4'-P energy: -32.235
bonds (distance) P-C4' energy: -29.556
flat angles C4'-P-C4' energy: -27.914
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -42.776
Dist. restrs. and SS energy: 2.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -446.048559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.048559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.593883 (E_RNA)
where:
Base-Base interactions energy: -290.951
where: short stacking energy: -150.205
Base-Backbone interact. energy: -0.228
local terms energy: -156.414436
where:
bonds (distance) C4'-P energy: -26.916
bonds (distance) P-C4' energy: -25.261
flat angles C4'-P-C4' energy: -36.190
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -46.940
Dist. restrs. and SS energy: 1.545 (S_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: 114
Temperature: 1.200000
Total energy: -362.503802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.503802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.245332 (E_RNA)
where:
Base-Base interactions energy: -224.744
where: short stacking energy: -102.109
Base-Backbone interact. energy: -0.683
local terms energy: -138.817679
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -35.919
flat angles C4'-P-C4' energy: -23.778
flat angles P-C4'-P energy: -27.527
tors. eta vs tors. theta energy: -29.528
Dist. restrs. and SS energy: 1.742 (S_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: 114
Temperature: 1.250000
Total energy: -384.757728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.757728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.652107 (E_RNA)
where:
Base-Base interactions energy: -246.499
where: short stacking energy: -111.423
Base-Backbone interact. energy: -0.245
local terms energy: -140.908361
where:
bonds (distance) C4'-P energy: -31.147
bonds (distance) P-C4' energy: -35.351
flat angles C4'-P-C4' energy: -28.442
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -32.867
Dist. restrs. and SS energy: 2.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -260.505529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.505529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.819485 (E_RNA)
where:
Base-Base interactions energy: -146.902
where: short stacking energy: -62.846
Base-Backbone interact. energy: -0.249
local terms energy: -115.667844
where:
bonds (distance) C4'-P energy: -31.694
bonds (distance) P-C4' energy: -29.057
flat angles C4'-P-C4' energy: -24.842
flat angles P-C4'-P energy: -23.965
tors. eta vs tors. theta energy: -6.110
Dist. restrs. and SS energy: 2.314 (S_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: -237.339707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.339707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.232244 (E_RNA)
where:
Base-Base interactions energy: -144.632
where: short stacking energy: -69.705
Base-Backbone interact. energy: -0.306
local terms energy: -98.294576
where:
bonds (distance) C4'-P energy: -29.765
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -22.741
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -4.626
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: 1, replica: 3
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -615.159158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.159158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.217025 (E_RNA)
where:
Base-Base interactions energy: -437.081
where: short stacking energy: -173.596
Base-Backbone interact. energy: -0.313
local terms energy: -179.823110
where:
bonds (distance) C4'-P energy: -35.793
bonds (distance) P-C4' energy: -37.739
flat angles C4'-P-C4' energy: -35.579
flat angles P-C4'-P energy: -19.799
tors. eta vs tors. theta energy: -50.913
Dist. restrs. and SS energy: 2.058 (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: 1
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -580.415998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.415998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.071426 (E_RNA)
where:
Base-Base interactions energy: -393.162
where: short stacking energy: -183.916
Base-Backbone interact. energy: -0.003
local terms energy: -189.349939
where:
bonds (distance) C4'-P energy: -32.210
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -35.735
flat angles P-C4'-P energy: -28.603
tors. eta vs tors. theta energy: -60.581
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -534.915988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.915988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.614486 (E_RNA)
where:
Base-Base interactions energy: -359.760
where: short stacking energy: -165.335
Base-Backbone interact. energy: -0.033
local terms energy: -178.162134
where:
bonds (distance) C4'-P energy: -36.144
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -38.221
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -52.298
Dist. restrs. and SS energy: 2.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -538.499113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.499113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.708258 (E_RNA)
where:
Base-Base interactions energy: -360.588
where: short stacking energy: -159.134
Base-Backbone interact. energy: -0.364
local terms energy: -179.756622
where:
bonds (distance) C4'-P energy: -34.283
bonds (distance) P-C4' energy: -42.131
flat angles C4'-P-C4' energy: -33.124
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -49.320
Dist. restrs. and SS energy: 2.209 (S_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: 115
Temperature: 1.100000
Total energy: -512.715489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.715489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.416156 (E_RNA)
where:
Base-Base interactions energy: -342.021
where: short stacking energy: -149.681
Base-Backbone interact. energy: -0.623
local terms energy: -170.772572
where:
bonds (distance) C4'-P energy: -35.195
bonds (distance) P-C4' energy: -31.592
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -49.113
Dist. restrs. and SS energy: 0.701 (S_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: 115
Temperature: 1.150000
Total energy: -457.369646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.369646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.145116 (E_RNA)
where:
Base-Base interactions energy: -298.492
where: short stacking energy: -132.505
Base-Backbone interact. energy: -0.818
local terms energy: -161.835258
where:
bonds (distance) C4'-P energy: -31.771
bonds (distance) P-C4' energy: -36.698
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -42.379
Dist. restrs. and SS energy: 3.775 (S_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: 115
Temperature: 1.200000
Total energy: -382.844250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.844250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.176538 (E_RNA)
where:
Base-Base interactions energy: -241.216
where: short stacking energy: -121.375
Base-Backbone interact. energy: -0.320
local terms energy: -142.640944
where:
bonds (distance) C4'-P energy: -28.225
bonds (distance) P-C4' energy: -31.864
flat angles C4'-P-C4' energy: -29.151
flat angles P-C4'-P energy: -21.271
tors. eta vs tors. theta energy: -32.131
Dist. restrs. and SS energy: 1.332 (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: 2
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -380.943099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.943099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.187810 (E_RNA)
where:
Base-Base interactions energy: -238.244
where: short stacking energy: -98.574
Base-Backbone interact. energy: 0.276
local terms energy: -146.219937
where:
bonds (distance) C4'-P energy: -33.688
bonds (distance) P-C4' energy: -39.479
flat angles C4'-P-C4' energy: -26.877
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -28.191
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: 9, replica: 8
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -282.296400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.296400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.489682 (E_RNA)
where:
Base-Base interactions energy: -154.719
where: short stacking energy: -80.439
Base-Backbone interact. energy: -1.086
local terms energy: -128.685077
where:
bonds (distance) C4'-P energy: -32.217
bonds (distance) P-C4' energy: -30.932
flat angles C4'-P-C4' energy: -24.649
flat angles P-C4'-P energy: -23.512
tors. eta vs tors. theta energy: -17.375
Dist. restrs. and SS energy: 2.193 (S_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: -254.587916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.587916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.479752 (E_RNA)
where:
Base-Base interactions energy: -143.112
where: short stacking energy: -70.252
Base-Backbone interact. energy: -0.309
local terms energy: -120.058703
where:
bonds (distance) C4'-P energy: -34.549
bonds (distance) P-C4' energy: -31.223
flat angles C4'-P-C4' energy: -27.528
flat angles P-C4'-P energy: -10.151
tors. eta vs tors. theta energy: -16.608
Dist. restrs. and SS energy: 8.892 (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: 3
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -599.054007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.054007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.256572 (E_RNA)
where:
Base-Base interactions energy: -432.006
where: short stacking energy: -166.327
Base-Backbone interact. energy: 0.712
local terms energy: -170.697869
where:
bonds (distance) C4'-P energy: -33.103
bonds (distance) P-C4' energy: -34.428
flat angles C4'-P-C4' energy: -35.148
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -47.700
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -585.305644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.305644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.216441 (E_RNA)
where:
Base-Base interactions energy: -406.926
where: short stacking energy: -183.402
Base-Backbone interact. energy: -0.598
local terms energy: -179.692191
where:
bonds (distance) C4'-P energy: -24.450
bonds (distance) P-C4' energy: -31.345
flat angles C4'-P-C4' energy: -37.856
flat angles P-C4'-P energy: -26.963
tors. eta vs tors. theta energy: -59.078
Dist. restrs. and SS energy: 1.911 (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: 116
Temperature: 1.000000
Total energy: -523.777744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.777744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.635395 (E_RNA)
where:
Base-Base interactions energy: -347.582
where: short stacking energy: -151.826
Base-Backbone interact. energy: 2.105
local terms energy: -181.158382
where:
bonds (distance) C4'-P energy: -34.089
bonds (distance) P-C4' energy: -34.031
flat angles C4'-P-C4' energy: -38.840
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -51.009
Dist. restrs. and SS energy: 2.858 (S_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: 116
Temperature: 1.050000
Total energy: -514.956673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.956673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.542737 (E_RNA)
where:
Base-Base interactions energy: -339.072
where: short stacking energy: -148.631
Base-Backbone interact. energy: -0.396
local terms energy: -177.074626
where:
bonds (distance) C4'-P energy: -33.704
bonds (distance) P-C4' energy: -28.546
flat angles C4'-P-C4' energy: -38.689
flat angles P-C4'-P energy: -21.176
tors. eta vs tors. theta energy: -54.960
Dist. restrs. and SS energy: 1.586 (S_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: 116
Temperature: 1.100000
Total energy: -515.519145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.519145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.417701 (E_RNA)
where:
Base-Base interactions energy: -367.076
where: short stacking energy: -152.210
Base-Backbone interact. energy: -0.111
local terms energy: -150.230864
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -28.654
flat angles C4'-P-C4' energy: -34.484
flat angles P-C4'-P energy: -18.007
tors. eta vs tors. theta energy: -44.860
Dist. restrs. and SS energy: 1.899 (S_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: 116
Temperature: 1.150000
Total energy: -463.769464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.769464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.907881 (E_RNA)
where:
Base-Base interactions energy: -312.471
where: short stacking energy: -134.226
Base-Backbone interact. energy: -0.413
local terms energy: -153.023789
where:
bonds (distance) C4'-P energy: -33.096
bonds (distance) P-C4' energy: -28.480
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -16.687
tors. eta vs tors. theta energy: -42.621
Dist. restrs. and SS energy: 2.138 (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: 9
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -402.100146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.100146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.750812 (E_RNA)
where:
Base-Base interactions energy: -259.300
where: short stacking energy: -109.316
Base-Backbone interact. energy: 0.249
local terms energy: -144.699613
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -29.547
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -25.279
tors. eta vs tors. theta energy: -30.941
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -383.074293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.074293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.707666 (E_RNA)
where:
Base-Base interactions energy: -243.015
where: short stacking energy: -111.905
Base-Backbone interact. energy: 0.592
local terms energy: -143.284606
where:
bonds (distance) C4'-P energy: -22.968
bonds (distance) P-C4' energy: -34.903
flat angles C4'-P-C4' energy: -29.235
flat angles P-C4'-P energy: -26.674
tors. eta vs tors. theta energy: -29.505
Dist. restrs. and SS energy: 2.633 (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: 5
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -253.670002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.670002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.829686 (E_RNA)
where:
Base-Base interactions energy: -137.714
where: short stacking energy: -61.862
Base-Backbone interact. energy: -2.872
local terms energy: -116.243735
where:
bonds (distance) C4'-P energy: -29.042
bonds (distance) P-C4' energy: -34.025
flat angles C4'-P-C4' energy: -20.297
flat angles P-C4'-P energy: -24.832
tors. eta vs tors. theta energy: -8.047
Dist. restrs. and SS energy: 3.160 (S_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: 116
Temperature: 1.350000
Total energy: -315.896659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.896659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.392190 (E_RNA)
where:
Base-Base interactions energy: -195.469
where: short stacking energy: -88.725
Base-Backbone interact. energy: -0.198
local terms energy: -122.725649
where:
bonds (distance) C4'-P energy: -33.844
bonds (distance) P-C4' energy: -31.732
flat angles C4'-P-C4' energy: -21.325
flat angles P-C4'-P energy: -19.500
tors. eta vs tors. theta energy: -16.325
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -592.948866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.948866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.379905 (E_RNA)
where:
Base-Base interactions energy: -417.661
where: short stacking energy: -161.537
Base-Backbone interact. energy: -0.308
local terms energy: -176.759570
where:
bonds (distance) C4'-P energy: -28.498
bonds (distance) P-C4' energy: -33.274
flat angles C4'-P-C4' energy: -39.192
flat angles P-C4'-P energy: -28.781
tors. eta vs tors. theta energy: -47.014
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -578.751951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.751951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.585157 (E_RNA)
where:
Base-Base interactions energy: -398.074
where: short stacking energy: -178.499
Base-Backbone interact. energy: -0.492
local terms energy: -183.019026
where:
bonds (distance) C4'-P energy: -36.002
bonds (distance) P-C4' energy: -34.363
flat angles C4'-P-C4' energy: -33.317
flat angles P-C4'-P energy: -25.051
tors. eta vs tors. theta energy: -54.286
Dist. restrs. and SS energy: 2.833 (S_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: -550.302785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.302785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.621818 (E_RNA)
where:
Base-Base interactions energy: -364.580
where: short stacking energy: -175.929
Base-Backbone interact. energy: -1.495
local terms energy: -186.546484
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -36.424
flat angles C4'-P-C4' energy: -40.492
flat angles P-C4'-P energy: -28.945
tors. eta vs tors. theta energy: -54.368
Dist. restrs. and SS energy: 2.319 (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: 117
Temperature: 1.050000
Total energy: -519.997523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.997523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.342201 (E_RNA)
where:
Base-Base interactions energy: -363.351
where: short stacking energy: -145.828
Base-Backbone interact. energy: -0.362
local terms energy: -158.628609
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -32.762
flat angles C4'-P-C4' energy: -29.258
flat angles P-C4'-P energy: -24.549
tors. eta vs tors. theta energy: -47.227
Dist. restrs. and SS energy: 2.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -527.143030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.143030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.001937 (E_RNA)
where:
Base-Base interactions energy: -356.565
where: short stacking energy: -147.433
Base-Backbone interact. energy: -0.356
local terms energy: -172.081294
where:
bonds (distance) C4'-P energy: -31.089
bonds (distance) P-C4' energy: -35.879
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -26.585
tors. eta vs tors. theta energy: -45.414
Dist. restrs. and SS energy: 1.859 (S_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: 117
Temperature: 1.150000
Total energy: -443.754276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.754276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.302639 (E_RNA)
where:
Base-Base interactions energy: -289.013
where: short stacking energy: -129.452
Base-Backbone interact. energy: -1.115
local terms energy: -156.174687
where:
bonds (distance) C4'-P energy: -37.080
bonds (distance) P-C4' energy: -32.071
flat angles C4'-P-C4' energy: -33.230
flat angles P-C4'-P energy: -21.165
tors. eta vs tors. theta energy: -32.629
Dist. restrs. and SS energy: 2.548 (S_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: -427.810950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.810950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.338192 (E_RNA)
where:
Base-Base interactions energy: -288.220
where: short stacking energy: -127.509
Base-Backbone interact. energy: -0.505
local terms energy: -141.613677
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -33.664
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -18.515
tors. eta vs tors. theta energy: -33.765
Dist. restrs. and SS energy: 2.527 (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: 2
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -381.626384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.626384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.501733 (E_RNA)
where:
Base-Base interactions energy: -240.930
where: short stacking energy: -107.262
Base-Backbone interact. energy: -0.547
local terms energy: -142.024078
where:
bonds (distance) C4'-P energy: -39.222
bonds (distance) P-C4' energy: -24.730
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -28.316
Dist. restrs. and SS energy: 1.875 (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: 5
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -264.323922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.323922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.991345 (E_RNA)
where:
Base-Base interactions energy: -172.639
where: short stacking energy: -66.929
Base-Backbone interact. energy: -0.343
local terms energy: -99.009169
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -22.095
flat angles C4'-P-C4' energy: -19.308
flat angles P-C4'-P energy: -21.868
tors. eta vs tors. theta energy: -8.226
Dist. restrs. and SS energy: 7.667 (S_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: 117
Temperature: 1.350000
Total energy: -296.401419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.401419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.743365 (E_RNA)
where:
Base-Base interactions energy: -176.798
where: short stacking energy: -86.114
Base-Backbone interact. energy: -1.079
local terms energy: -119.866359
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -31.865
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -14.352
tors. eta vs tors. theta energy: -19.164
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -577.435014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.435014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.422568 (E_RNA)
where:
Base-Base interactions energy: -400.426
where: short stacking energy: -174.700
Base-Backbone interact. energy: -0.324
local terms energy: -179.474603
where:
bonds (distance) C4'-P energy: -21.887
bonds (distance) P-C4' energy: -42.266
flat angles C4'-P-C4' energy: -38.480
flat angles P-C4'-P energy: -26.635
tors. eta vs tors. theta energy: -50.206
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -584.367048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.367048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.810236 (E_RNA)
where:
Base-Base interactions energy: -421.008
where: short stacking energy: -164.774
Base-Backbone interact. energy: -1.029
local terms energy: -163.772682
where:
bonds (distance) C4'-P energy: -29.738
bonds (distance) P-C4' energy: -34.790
flat angles C4'-P-C4' energy: -36.430
flat angles P-C4'-P energy: -15.132
tors. eta vs tors. theta energy: -47.683
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -537.988146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.988146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.041032 (E_RNA)
where:
Base-Base interactions energy: -365.124
where: short stacking energy: -164.343
Base-Backbone interact. energy: -0.350
local terms energy: -175.566448
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -34.495
flat angles C4'-P-C4' energy: -37.407
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -48.843
Dist. restrs. and SS energy: 3.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -538.561547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.561547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.955718 (E_RNA)
where:
Base-Base interactions energy: -369.543
where: short stacking energy: -163.479
Base-Backbone interact. energy: -0.128
local terms energy: -171.285143
where:
bonds (distance) C4'-P energy: -28.365
bonds (distance) P-C4' energy: -33.254
flat angles C4'-P-C4' energy: -35.205
flat angles P-C4'-P energy: -24.889
tors. eta vs tors. theta energy: -49.572
Dist. restrs. and SS energy: 2.394 (S_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: 118
Temperature: 1.100000
Total energy: -517.947067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.947067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.907936 (E_RNA)
where:
Base-Base interactions energy: -350.006
where: short stacking energy: -166.688
Base-Backbone interact. energy: -0.963
local terms energy: -168.939160
where:
bonds (distance) C4'-P energy: -29.893
bonds (distance) P-C4' energy: -31.944
flat angles C4'-P-C4' energy: -36.507
flat angles P-C4'-P energy: -24.619
tors. eta vs tors. theta energy: -45.977
Dist. restrs. and SS energy: 1.961 (S_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: 118
Temperature: 1.150000
Total energy: -434.591613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.591613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.737084 (E_RNA)
where:
Base-Base interactions energy: -286.441
where: short stacking energy: -136.822
Base-Backbone interact. energy: -0.668
local terms energy: -149.627997
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -32.868
flat angles C4'-P-C4' energy: -37.554
flat angles P-C4'-P energy: -19.627
tors. eta vs tors. theta energy: -34.275
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -407.801090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.801090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.306225 (E_RNA)
where:
Base-Base interactions energy: -263.614
where: short stacking energy: -114.994
Base-Backbone interact. energy: -0.031
local terms energy: -145.661277
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -37.849
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -30.820
Dist. restrs. and SS energy: 1.505 (S_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: 118
Temperature: 1.250000
Total energy: -382.757969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.757969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.659814 (E_RNA)
where:
Base-Base interactions energy: -232.716
where: short stacking energy: -104.105
Base-Backbone interact. energy: -0.228
local terms energy: -151.716101
where:
bonds (distance) C4'-P energy: -32.103
bonds (distance) P-C4' energy: -31.885
flat angles C4'-P-C4' energy: -36.417
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -31.138
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -294.245453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.245453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.464129 (E_RNA)
where:
Base-Base interactions energy: -174.449
where: short stacking energy: -82.398
Base-Backbone interact. energy: -0.331
local terms energy: -121.683587
where:
bonds (distance) C4'-P energy: -25.042
bonds (distance) P-C4' energy: -25.963
flat angles C4'-P-C4' energy: -26.601
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -20.659
Dist. restrs. and SS energy: 2.219 (S_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: -251.620709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.620709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.565259 (E_RNA)
where:
Base-Base interactions energy: -156.564
where: short stacking energy: -65.559
Base-Backbone interact. energy: -0.215
local terms energy: -97.787037
where:
bonds (distance) C4'-P energy: -29.479
bonds (distance) P-C4' energy: -21.883
flat angles C4'-P-C4' energy: -11.191
flat angles P-C4'-P energy: -27.878
tors. eta vs tors. theta energy: -7.356
Dist. restrs. and SS energy: 2.945 (S_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: 119
Temperature: 0.900000
Total energy: -594.772825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.772825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.522165 (E_RNA)
where:
Base-Base interactions energy: -410.363
where: short stacking energy: -187.666
Base-Backbone interact. energy: -0.053
local terms energy: -186.106106
where:
bonds (distance) C4'-P energy: -30.023
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -40.340
flat angles P-C4'-P energy: -25.731
tors. eta vs tors. theta energy: -57.481
Dist. restrs. and SS energy: 1.749 (S_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: -589.156110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.156110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.360576 (E_RNA)
where:
Base-Base interactions energy: -413.404
where: short stacking energy: -160.269
Base-Backbone interact. energy: 0.480
local terms energy: -177.436155
where:
bonds (distance) C4'-P energy: -32.524
bonds (distance) P-C4' energy: -34.760
flat angles C4'-P-C4' energy: -36.781
flat angles P-C4'-P energy: -26.905
tors. eta vs tors. theta energy: -46.466
Dist. restrs. and SS energy: 1.204 (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: 119
Temperature: 1.000000
Total energy: -542.210708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.210708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.653819 (E_RNA)
where:
Base-Base interactions energy: -375.177
where: short stacking energy: -172.414
Base-Backbone interact. energy: -0.448
local terms energy: -170.028867
where:
bonds (distance) C4'-P energy: -23.268
bonds (distance) P-C4' energy: -35.646
flat angles C4'-P-C4' energy: -34.567
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -51.993
Dist. restrs. and SS energy: 3.443 (S_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: 119
Temperature: 1.050000
Total energy: -522.416074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.416074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.019412 (E_RNA)
where:
Base-Base interactions energy: -356.956
where: short stacking energy: -151.504
Base-Backbone interact. energy: -0.184
local terms energy: -168.879417
where:
bonds (distance) C4'-P energy: -36.404
bonds (distance) P-C4' energy: -35.165
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -44.035
Dist. restrs. and SS energy: 3.603 (S_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: 119
Temperature: 1.100000
Total energy: -491.286759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.286759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.601525 (E_RNA)
where:
Base-Base interactions energy: -335.518
where: short stacking energy: -142.270
Base-Backbone interact. energy: -0.488
local terms energy: -157.594963
where:
bonds (distance) C4'-P energy: -31.082
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -32.830
flat angles P-C4'-P energy: -16.559
tors. eta vs tors. theta energy: -46.184
Dist. restrs. and SS energy: 2.315 (S_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: 119
Temperature: 1.150000
Total energy: -444.600216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.600216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.104471 (E_RNA)
where:
Base-Base interactions energy: -305.770
where: short stacking energy: -142.337
Base-Backbone interact. energy: -0.702
local terms energy: -141.632079
where:
bonds (distance) C4'-P energy: -29.336
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -36.071
flat angles P-C4'-P energy: -13.807
tors. eta vs tors. theta energy: -34.611
Dist. restrs. and SS energy: 3.504 (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: 7
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -409.787117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.787117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.996735 (E_RNA)
where:
Base-Base interactions energy: -277.331
where: short stacking energy: -136.531
Base-Backbone interact. energy: -0.168
local terms energy: -134.497859
where:
bonds (distance) C4'-P energy: -22.160
bonds (distance) P-C4' energy: -33.385
flat angles C4'-P-C4' energy: -34.932
flat angles P-C4'-P energy: -12.599
tors. eta vs tors. theta energy: -31.423
Dist. restrs. and SS energy: 2.210 (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: 9
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -383.564690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.564690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.249081 (E_RNA)
where:
Base-Base interactions energy: -242.626
where: short stacking energy: -89.075
Base-Backbone interact. energy: -0.930
local terms energy: -142.692829
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -35.844
flat angles C4'-P-C4' energy: -34.507
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -23.606
Dist. restrs. and SS energy: 2.684 (S_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: 119
Temperature: 1.300000
Total energy: -293.642980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.642980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.220959 (E_RNA)
where:
Base-Base interactions energy: -177.639
where: short stacking energy: -77.966
Base-Backbone interact. energy: -0.412
local terms energy: -118.169333
where:
bonds (distance) C4'-P energy: -29.656
bonds (distance) P-C4' energy: -28.200
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -11.882
Dist. restrs. and SS energy: 2.578 (S_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: -274.711417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.711417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.683514 (E_RNA)
where:
Base-Base interactions energy: -166.772
where: short stacking energy: -82.351
Base-Backbone interact. energy: -0.362
local terms energy: -109.549203
where:
bonds (distance) C4'-P energy: -29.634
bonds (distance) P-C4' energy: -32.390
flat angles C4'-P-C4' energy: -25.231
flat angles P-C4'-P energy: -7.240
tors. eta vs tors. theta energy: -15.055
Dist. restrs. and SS energy: 1.972 (S_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: 120
Temperature: 0.900000
Total energy: -592.341309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.341309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.999858 (E_RNA)
where:
Base-Base interactions energy: -421.860
where: short stacking energy: -170.563
Base-Backbone interact. energy: 0.723
local terms energy: -172.862873
where:
bonds (distance) C4'-P energy: -33.142
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -49.742
Dist. restrs. and SS energy: 1.659 (S_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: 120
Temperature: 0.950000
Total energy: -575.781870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.781870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.242928 (E_RNA)
where:
Base-Base interactions energy: -388.155
where: short stacking energy: -177.888
Base-Backbone interact. energy: -0.024
local terms energy: -191.679047
where:
bonds (distance) C4'-P energy: -36.229
bonds (distance) P-C4' energy: -34.877
flat angles C4'-P-C4' energy: -36.746
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -60.735
Dist. restrs. and SS energy: 3.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -550.573447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.573447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.740661 (E_RNA)
where:
Base-Base interactions energy: -380.576
where: short stacking energy: -172.061
Base-Backbone interact. energy: -1.270
local terms energy: -170.895264
where:
bonds (distance) C4'-P energy: -31.774
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -35.812
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -50.148
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -555.832455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.832455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.708779 (E_RNA)
where:
Base-Base interactions energy: -376.093
where: short stacking energy: -156.519
Base-Backbone interact. energy: -0.182
local terms energy: -181.433719
where:
bonds (distance) C4'-P energy: -36.413
bonds (distance) P-C4' energy: -33.248
flat angles C4'-P-C4' energy: -35.285
flat angles P-C4'-P energy: -29.023
tors. eta vs tors. theta energy: -47.464
Dist. restrs. and SS energy: 1.876 (S_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: 120
Temperature: 1.100000
Total energy: -462.477104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.477104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.776529 (E_RNA)
where:
Base-Base interactions energy: -304.327
where: short stacking energy: -139.001
Base-Backbone interact. energy: -0.455
local terms energy: -159.994657
where:
bonds (distance) C4'-P energy: -29.874
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -36.284
flat angles P-C4'-P energy: -26.574
tors. eta vs tors. theta energy: -38.773
Dist. restrs. and SS energy: 2.299 (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: 10
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -506.887024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.887024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.173761 (E_RNA)
where:
Base-Base interactions energy: -343.550
where: short stacking energy: -146.684
Base-Backbone interact. energy: -0.129
local terms energy: -165.494812
where:
bonds (distance) C4'-P energy: -30.815
bonds (distance) P-C4' energy: -32.071
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -45.144
Dist. restrs. and SS energy: 2.287 (S_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: 120
Temperature: 1.200000
Total energy: -418.724352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.724352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.953120 (E_RNA)
where:
Base-Base interactions energy: -289.895
where: short stacking energy: -118.483
Base-Backbone interact. energy: 0.563
local terms energy: -130.621232
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -19.979
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -29.703
tors. eta vs tors. theta energy: -26.992
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -393.984094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.984094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.542392 (E_RNA)
where:
Base-Base interactions energy: -261.686
where: short stacking energy: -115.129
Base-Backbone interact. energy: -1.159
local terms energy: -134.697213
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -32.742
Dist. restrs. and SS energy: 3.558 (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: 5
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -309.386345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.386345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.731694 (E_RNA)
where:
Base-Base interactions energy: -185.415
where: short stacking energy: -108.351
Base-Backbone interact. energy: -0.756
local terms energy: -126.560897
where:
bonds (distance) C4'-P energy: -26.055
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -25.983
flat angles P-C4'-P energy: -15.159
tors. eta vs tors. theta energy: -30.163
Dist. restrs. and SS energy: 3.345 (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: 8
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -321.760533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.760533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.820195 (E_RNA)
where:
Base-Base interactions energy: -204.457
where: short stacking energy: -104.380
Base-Backbone interact. energy: -1.001
local terms energy: -118.362873
where:
bonds (distance) C4'-P energy: -28.769
bonds (distance) P-C4' energy: -26.766
flat angles C4'-P-C4' energy: -22.428
flat angles P-C4'-P energy: -12.881
tors. eta vs tors. theta energy: -27.519
Dist. restrs. and SS energy: 2.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -595.418449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.418449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.906772 (E_RNA)
where:
Base-Base interactions energy: -426.994
where: short stacking energy: -175.741
Base-Backbone interact. energy: 0.361
local terms energy: -170.273592
where:
bonds (distance) C4'-P energy: -33.041
bonds (distance) P-C4' energy: -36.089
flat angles C4'-P-C4' energy: -36.248
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -45.956
Dist. restrs. and SS energy: 1.488 (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: 6
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -556.060584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.060584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.486493 (E_RNA)
where:
Base-Base interactions energy: -379.431
where: short stacking energy: -165.441
Base-Backbone interact. energy: -0.336
local terms energy: -178.718945
where:
bonds (distance) C4'-P energy: -31.709
bonds (distance) P-C4' energy: -30.906
flat angles C4'-P-C4' energy: -37.847
flat angles P-C4'-P energy: -25.959
tors. eta vs tors. theta energy: -52.298
Dist. restrs. and SS energy: 2.426 (S_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: 121
Temperature: 1.000000
Total energy: -564.491260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.491260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.554233 (E_RNA)
where:
Base-Base interactions energy: -389.182
where: short stacking energy: -178.374
Base-Backbone interact. energy: -0.032
local terms energy: -177.503130
where:
bonds (distance) C4'-P energy: -29.075
bonds (distance) P-C4' energy: -35.027
flat angles C4'-P-C4' energy: -35.770
flat angles P-C4'-P energy: -22.805
tors. eta vs tors. theta energy: -54.825
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -538.348522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.348522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.606430 (E_RNA)
where:
Base-Base interactions energy: -366.857
where: short stacking energy: -155.375
Base-Backbone interact. energy: 0.069
local terms energy: -175.407125
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -37.403
flat angles C4'-P-C4' energy: -35.634
flat angles P-C4'-P energy: -26.917
tors. eta vs tors. theta energy: -48.374
Dist. restrs. and SS energy: 2.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -452.743911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.743911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.799431 (E_RNA)
where:
Base-Base interactions energy: -293.886
where: short stacking energy: -130.620
Base-Backbone interact. energy: -0.030
local terms energy: -160.883652
where:
bonds (distance) C4'-P energy: -32.797
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -25.375
tors. eta vs tors. theta energy: -41.258
Dist. restrs. and SS energy: 2.056 (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: 10
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -500.784918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.784918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.940821 (E_RNA)
where:
Base-Base interactions energy: -339.797
where: short stacking energy: -140.011
Base-Backbone interact. energy: -0.396
local terms energy: -163.747590
where:
bonds (distance) C4'-P energy: -31.172
bonds (distance) P-C4' energy: -31.780
flat angles C4'-P-C4' energy: -35.469
flat angles P-C4'-P energy: -21.371
tors. eta vs tors. theta energy: -43.955
Dist. restrs. and SS energy: 3.156 (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: 121
Temperature: 1.200000
Total energy: -465.582104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.582104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.371565 (E_RNA)
where:
Base-Base interactions energy: -324.018
where: short stacking energy: -149.082
Base-Backbone interact. energy: -0.246
local terms energy: -143.106969
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -24.162
tors. eta vs tors. theta energy: -37.918
Dist. restrs. and SS energy: 1.789 (S_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: -422.537159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.537159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.988997 (E_RNA)
where:
Base-Base interactions energy: -294.051
where: short stacking energy: -128.031
Base-Backbone interact. energy: -0.561
local terms energy: -132.443180
where:
bonds (distance) C4'-P energy: -31.216
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -24.309
flat angles P-C4'-P energy: -16.099
tors. eta vs tors. theta energy: -37.558
Dist. restrs. and SS energy: 4.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -327.223586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.223586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.686557 (E_RNA)
where:
Base-Base interactions energy: -202.418
where: short stacking energy: -96.306
Base-Backbone interact. energy: -0.271
local terms energy: -126.997687
where:
bonds (distance) C4'-P energy: -22.355
bonds (distance) P-C4' energy: -32.941
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: -21.576
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -304.340670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.340670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.722157 (E_RNA)
where:
Base-Base interactions energy: -187.480
where: short stacking energy: -90.694
Base-Backbone interact. energy: 0.353
local terms energy: -118.595462
where:
bonds (distance) C4'-P energy: -30.892
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -25.354
flat angles P-C4'-P energy: -9.551
tors. eta vs tors. theta energy: -23.793
Dist. restrs. and SS energy: 1.381 (S_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: 122
Temperature: 0.900000
Total energy: -584.986701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.986701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.350030 (E_RNA)
where:
Base-Base interactions energy: -402.846
where: short stacking energy: -160.825
Base-Backbone interact. energy: 0.407
local terms energy: -185.696898
where:
bonds (distance) C4'-P energy: -33.517
bonds (distance) P-C4' energy: -39.928
flat angles C4'-P-C4' energy: -40.774
flat angles P-C4'-P energy: -27.985
tors. eta vs tors. theta energy: -43.493
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -557.121810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.121810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.248209 (E_RNA)
where:
Base-Base interactions energy: -380.550
where: short stacking energy: -178.477
Base-Backbone interact. energy: -0.258
local terms energy: -179.439665
where:
bonds (distance) C4'-P energy: -29.301
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -37.923
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -60.356
Dist. restrs. and SS energy: 3.126 (S_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: 122
Temperature: 1.000000
Total energy: -554.616321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.616321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.849183 (E_RNA)
where:
Base-Base interactions energy: -382.739
where: short stacking energy: -169.962
Base-Backbone interact. energy: -1.168
local terms energy: -172.941848
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -35.425
flat angles C4'-P-C4' energy: -34.134
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -52.018
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -546.328585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.328585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.410097 (E_RNA)
where:
Base-Base interactions energy: -386.704
where: short stacking energy: -158.385
Base-Backbone interact. energy: 0.093
local terms energy: -161.798751
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -37.165
flat angles P-C4'-P energy: -16.787
tors. eta vs tors. theta energy: -50.868
Dist. restrs. and SS energy: 2.082 (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: 10
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -516.825497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.825497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.750370 (E_RNA)
where:
Base-Base interactions energy: -345.193
where: short stacking energy: -157.575
Base-Backbone interact. energy: -0.350
local terms energy: -174.207481
where:
bonds (distance) C4'-P energy: -27.790
bonds (distance) P-C4' energy: -38.205
flat angles C4'-P-C4' energy: -36.743
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -49.467
Dist. restrs. and SS energy: 2.925 (S_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: 122
Temperature: 1.150000
Total energy: -456.900157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.900157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.039142 (E_RNA)
where:
Base-Base interactions energy: -299.387
where: short stacking energy: -115.173
Base-Backbone interact. energy: -0.492
local terms energy: -159.160385
where:
bonds (distance) C4'-P energy: -31.113
bonds (distance) P-C4' energy: -35.502
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -36.768
Dist. restrs. and SS energy: 2.139 (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: 122
Temperature: 1.200000
Total energy: -405.587414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.587414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.043491 (E_RNA)
where:
Base-Base interactions energy: -284.128
where: short stacking energy: -128.171
Base-Backbone interact. energy: -0.460
local terms energy: -124.455612
where:
bonds (distance) C4'-P energy: -30.371
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -25.897
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -34.983
Dist. restrs. and SS energy: 3.456 (S_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: 122
Temperature: 1.250000
Total energy: -399.477600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.477600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.943777 (E_RNA)
where:
Base-Base interactions energy: -267.400
where: short stacking energy: -108.814
Base-Backbone interact. energy: -0.613
local terms energy: -132.930916
where:
bonds (distance) C4'-P energy: -13.338
bonds (distance) P-C4' energy: -37.644
flat angles C4'-P-C4' energy: -35.783
flat angles P-C4'-P energy: -17.368
tors. eta vs tors. theta energy: -28.797
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -316.443645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.443645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.385482 (E_RNA)
where:
Base-Base interactions energy: -205.885
where: short stacking energy: -102.433
Base-Backbone interact. energy: 0.351
local terms energy: -112.851305
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -17.009
flat angles C4'-P-C4' energy: -28.252
flat angles P-C4'-P energy: -19.565
tors. eta vs tors. theta energy: -20.689
Dist. restrs. and SS energy: 1.942 (S_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: -315.813309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.813309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.677002 (E_RNA)
where:
Base-Base interactions energy: -210.615
where: short stacking energy: -103.065
Base-Backbone interact. energy: -0.129
local terms energy: -109.287716
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -23.856
flat angles C4'-P-C4' energy: -21.923
flat angles P-C4'-P energy: -17.492
tors. eta vs tors. theta energy: -24.809
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -578.307532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.307532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.206464 (E_RNA)
where:
Base-Base interactions energy: -417.357
where: short stacking energy: -148.387
Base-Backbone interact. energy: -0.196
local terms energy: -163.487085
where:
bonds (distance) C4'-P energy: -27.031
bonds (distance) P-C4' energy: -35.791
flat angles C4'-P-C4' energy: -36.034
flat angles P-C4'-P energy: -25.007
tors. eta vs tors. theta energy: -39.624
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -555.026617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.026617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.708193 (E_RNA)
where:
Base-Base interactions energy: -381.835
where: short stacking energy: -169.848
Base-Backbone interact. energy: -0.599
local terms energy: -175.273630
where:
bonds (distance) C4'-P energy: -23.855
bonds (distance) P-C4' energy: -36.626
flat angles C4'-P-C4' energy: -37.478
flat angles P-C4'-P energy: -22.140
tors. eta vs tors. theta energy: -55.174
Dist. restrs. and SS energy: 2.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -553.665690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.665690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.041877 (E_RNA)
where:
Base-Base interactions energy: -386.774
where: short stacking energy: -172.943
Base-Backbone interact. energy: -0.179
local terms energy: -174.829815
where:
bonds (distance) C4'-P energy: -31.226
bonds (distance) P-C4' energy: -30.462
flat angles C4'-P-C4' energy: -38.652
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -51.638
Dist. restrs. and SS energy: 3.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.741 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -547.005231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.005231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.451610 (E_RNA)
where:
Base-Base interactions energy: -374.134
where: short stacking energy: -157.133
Base-Backbone interact. energy: -0.002
local terms energy: -174.315053
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -33.289
flat angles C4'-P-C4' energy: -38.598
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -53.775
Dist. restrs. and SS energy: 1.446 (S_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: 123
Temperature: 1.100000
Total energy: -478.436660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.436660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.663875 (E_RNA)
where:
Base-Base interactions energy: -318.620
where: short stacking energy: -138.657
Base-Backbone interact. energy: -0.323
local terms energy: -161.721563
where:
bonds (distance) C4'-P energy: -37.393
bonds (distance) P-C4' energy: -33.572
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -35.891
Dist. restrs. and SS energy: 2.227 (S_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: 123
Temperature: 1.150000
Total energy: -470.417959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.417959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.135927 (E_RNA)
where:
Base-Base interactions energy: -328.925
where: short stacking energy: -141.885
Base-Backbone interact. energy: -1.700
local terms energy: -142.511821
where:
bonds (distance) C4'-P energy: -21.839
bonds (distance) P-C4' energy: -28.555
flat angles C4'-P-C4' energy: -29.606
flat angles P-C4'-P energy: -14.082
tors. eta vs tors. theta energy: -48.429
Dist. restrs. and SS energy: 2.718 (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: 9
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -422.044891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.044891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.858312 (E_RNA)
where:
Base-Base interactions energy: -271.426
where: short stacking energy: -126.575
Base-Backbone interact. energy: -0.326
local terms energy: -153.106199
where:
bonds (distance) C4'-P energy: -30.041
bonds (distance) P-C4' energy: -37.357
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -19.432
tors. eta vs tors. theta energy: -36.304
Dist. restrs. and SS energy: 2.813 (S_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: 123
Temperature: 1.250000
Total energy: -400.717091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.717091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.535728 (E_RNA)
where:
Base-Base interactions energy: -265.064
where: short stacking energy: -114.680
Base-Backbone interact. energy: -1.146
local terms energy: -137.958949
where:
bonds (distance) C4'-P energy: -26.741
bonds (distance) P-C4' energy: -33.547
flat angles C4'-P-C4' energy: -34.224
flat angles P-C4'-P energy: -16.125
tors. eta vs tors. theta energy: -27.322
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -311.159789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.159789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.654189 (E_RNA)
where:
Base-Base interactions energy: -197.524
where: short stacking energy: -94.289
Base-Backbone interact. energy: -0.630
local terms energy: -115.499977
where:
bonds (distance) C4'-P energy: -28.633
bonds (distance) P-C4' energy: -25.806
flat angles C4'-P-C4' energy: -28.316
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: -20.036
Dist. restrs. and SS energy: 2.494 (S_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: -316.243243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.243243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.959799 (E_RNA)
where:
Base-Base interactions energy: -199.028
where: short stacking energy: -81.186
Base-Backbone interact. energy: 1.864
local terms energy: -120.795065
where:
bonds (distance) C4'-P energy: -27.743
bonds (distance) P-C4' energy: -37.736
flat angles C4'-P-C4' energy: -22.314
flat angles P-C4'-P energy: -17.446
tors. eta vs tors. theta energy: -15.555
Dist. restrs. and SS energy: 1.717 (S_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: 124
Temperature: 0.900000
Total energy: -588.656118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.656118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.803348 (E_RNA)
where:
Base-Base interactions energy: -414.085
where: short stacking energy: -150.022
Base-Backbone interact. energy: 0.075
local terms energy: -177.439123
where:
bonds (distance) C4'-P energy: -35.304
bonds (distance) P-C4' energy: -35.714
flat angles C4'-P-C4' energy: -35.661
flat angles P-C4'-P energy: -27.006
tors. eta vs tors. theta energy: -43.755
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -574.054069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.054069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.752981 (E_RNA)
where:
Base-Base interactions energy: -395.765
where: short stacking energy: -175.783
Base-Backbone interact. energy: -0.139
local terms energy: -180.848461
where:
bonds (distance) C4'-P energy: -30.494
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -36.203
flat angles P-C4'-P energy: -27.500
tors. eta vs tors. theta energy: -56.808
Dist. restrs. and SS energy: 2.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -562.582582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.582582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.866981 (E_RNA)
where:
Base-Base interactions energy: -385.049
where: short stacking energy: -176.976
Base-Backbone interact. energy: -0.746
local terms energy: -179.072667
where:
bonds (distance) C4'-P energy: -30.421
bonds (distance) P-C4' energy: -33.875
flat angles C4'-P-C4' energy: -34.090
flat angles P-C4'-P energy: -25.045
tors. eta vs tors. theta energy: -55.642
Dist. restrs. and SS energy: 2.284 (S_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: 124
Temperature: 1.050000
Total energy: -538.019097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.019097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.751881 (E_RNA)
where:
Base-Base interactions energy: -372.561
where: short stacking energy: -169.644
Base-Backbone interact. energy: -0.060
local terms energy: -168.009661
where:
bonds (distance) C4'-P energy: -30.882
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -35.291
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -52.511
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -489.334022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.334022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.750752 (E_RNA)
where:
Base-Base interactions energy: -333.605
where: short stacking energy: -150.390
Base-Backbone interact. energy: 1.107
local terms energy: -159.253484
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -31.734
flat angles C4'-P-C4' energy: -35.262
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -40.457
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -451.309211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.309211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.761335 (E_RNA)
where:
Base-Base interactions energy: -299.365
where: short stacking energy: -129.174
Base-Backbone interact. energy: -1.102
local terms energy: -154.263946
where:
bonds (distance) C4'-P energy: -25.983
bonds (distance) P-C4' energy: -35.399
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -25.364
tors. eta vs tors. theta energy: -36.683
Dist. restrs. and SS energy: 2.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -429.373558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.373558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.446875 (E_RNA)
where:
Base-Base interactions energy: -275.147
where: short stacking energy: -117.533
Base-Backbone interact. energy: -0.504
local terms energy: -155.795989
where:
bonds (distance) C4'-P energy: -33.626
bonds (distance) P-C4' energy: -32.880
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -24.589
tors. eta vs tors. theta energy: -34.846
Dist. restrs. and SS energy: 2.073 (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: 7
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -380.654688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.654688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.360741 (E_RNA)
where:
Base-Base interactions energy: -259.555
where: short stacking energy: -104.152
Base-Backbone interact. energy: -0.157
local terms energy: -123.648562
where:
bonds (distance) C4'-P energy: -24.046
bonds (distance) P-C4' energy: -25.646
flat angles C4'-P-C4' energy: -23.712
flat angles P-C4'-P energy: -26.468
tors. eta vs tors. theta energy: -23.777
Dist. restrs. and SS energy: 2.706 (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: 5
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -317.488903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.488903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.334551 (E_RNA)
where:
Base-Base interactions energy: -200.130
where: short stacking energy: -81.213
Base-Backbone interact. energy: -0.982
local terms energy: -119.763802
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -29.361
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -17.744
Dist. restrs. and SS energy: 2.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -278.952647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.952647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.518498 (E_RNA)
where:
Base-Base interactions energy: -162.399
where: short stacking energy: -76.191
Base-Backbone interact. energy: -0.297
local terms energy: -118.072374
where:
bonds (distance) C4'-P energy: -30.476
bonds (distance) P-C4' energy: -34.733
flat angles C4'-P-C4' energy: -19.086
flat angles P-C4'-P energy: -20.371
tors. eta vs tors. theta energy: -13.407
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -586.575097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.575097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.227567 (E_RNA)
where:
Base-Base interactions energy: -418.772
where: short stacking energy: -155.239
Base-Backbone interact. energy: -0.212
local terms energy: -170.441422
where:
bonds (distance) C4'-P energy: -37.286
bonds (distance) P-C4' energy: -30.780
flat angles C4'-P-C4' energy: -36.481
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -42.321
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -575.667761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.667761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.024347 (E_RNA)
where:
Base-Base interactions energy: -393.193
where: short stacking energy: -187.318
Base-Backbone interact. energy: -0.367
local terms energy: -184.464192
where:
bonds (distance) C4'-P energy: -32.289
bonds (distance) P-C4' energy: -31.183
flat angles C4'-P-C4' energy: -41.251
flat angles P-C4'-P energy: -25.436
tors. eta vs tors. theta energy: -54.306
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -566.087842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.087842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.856769 (E_RNA)
where:
Base-Base interactions energy: -384.143
where: short stacking energy: -177.248
Base-Backbone interact. energy: -0.108
local terms energy: -184.604953
where:
bonds (distance) C4'-P energy: -36.255
bonds (distance) P-C4' energy: -32.587
flat angles C4'-P-C4' energy: -36.916
flat angles P-C4'-P energy: -23.345
tors. eta vs tors. theta energy: -55.502
Dist. restrs. and SS energy: 2.769 (S_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: 125
Temperature: 1.050000
Total energy: -538.962422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.962422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.041491 (E_RNA)
where:
Base-Base interactions energy: -384.679
where: short stacking energy: -153.948
Base-Backbone interact. energy: -1.730
local terms energy: -156.523582
where:
bonds (distance) C4'-P energy: -22.407
bonds (distance) P-C4' energy: -32.313
flat angles C4'-P-C4' energy: -35.005
flat angles P-C4'-P energy: -18.800
tors. eta vs tors. theta energy: -47.998
Dist. restrs. and SS energy: 2.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -448.882701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.882701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.524327 (E_RNA)
where:
Base-Base interactions energy: -299.221
where: short stacking energy: -138.616
Base-Backbone interact. energy: -0.312
local terms energy: -150.991093
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -26.611
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -43.833
Dist. restrs. and SS energy: 1.642 (S_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: 125
Temperature: 1.150000
Total energy: -431.993404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.993404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.305322 (E_RNA)
where:
Base-Base interactions energy: -279.230
where: short stacking energy: -137.555
Base-Backbone interact. energy: -0.382
local terms energy: -155.693414
where:
bonds (distance) C4'-P energy: -29.853
bonds (distance) P-C4' energy: -31.299
flat angles C4'-P-C4' energy: -30.690
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -41.430
Dist. restrs. and SS energy: 3.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -456.224253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.224253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.987362 (E_RNA)
where:
Base-Base interactions energy: -309.284
where: short stacking energy: -126.379
Base-Backbone interact. energy: -0.814
local terms energy: -148.889232
where:
bonds (distance) C4'-P energy: -24.755
bonds (distance) P-C4' energy: -36.274
flat angles C4'-P-C4' energy: -29.090
flat angles P-C4'-P energy: -20.731
tors. eta vs tors. theta energy: -38.039
Dist. restrs. and SS energy: 2.763 (S_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: 125
Temperature: 1.250000
Total energy: -391.981134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.981134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.112074 (E_RNA)
where:
Base-Base interactions energy: -261.867
where: short stacking energy: -123.102
Base-Backbone interact. energy: -1.164
local terms energy: -132.746414
where:
bonds (distance) C4'-P energy: -25.796
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -32.616
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -27.639
Dist. restrs. and SS energy: 3.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -382.300043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.300043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.310074 (E_RNA)
where:
Base-Base interactions energy: -268.749
where: short stacking energy: -116.523
Base-Backbone interact. energy: 0.126
local terms energy: -115.687665
where:
bonds (distance) C4'-P energy: -24.388
bonds (distance) P-C4' energy: -21.069
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -13.170
tors. eta vs tors. theta energy: -26.900
Dist. restrs. and SS energy: 2.010 (S_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: 125
Temperature: 1.350000
Total energy: -269.740819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.740819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.438504 (E_RNA)
where:
Base-Base interactions energy: -156.311
where: short stacking energy: -80.828
Base-Backbone interact. energy: 1.034
local terms energy: -117.842851
where:
bonds (distance) C4'-P energy: -21.060
bonds (distance) P-C4' energy: -32.716
flat angles C4'-P-C4' energy: -27.379
flat angles P-C4'-P energy: -17.511
tors. eta vs tors. theta energy: -19.176
Dist. restrs. and SS energy: 2.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -592.829976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.829976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.003254 (E_RNA)
where:
Base-Base interactions energy: -425.158
where: short stacking energy: -168.981
Base-Backbone interact. energy: 0.395
local terms energy: -171.100301
where:
bonds (distance) C4'-P energy: -24.814
bonds (distance) P-C4' energy: -32.732
flat angles C4'-P-C4' energy: -38.931
flat angles P-C4'-P energy: -30.190
tors. eta vs tors. theta energy: -44.433
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -564.923730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.923730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.771659 (E_RNA)
where:
Base-Base interactions energy: -380.622
where: short stacking energy: -175.045
Base-Backbone interact. energy: -0.424
local terms energy: -185.725412
where:
bonds (distance) C4'-P energy: -33.081
bonds (distance) P-C4' energy: -33.194
flat angles C4'-P-C4' energy: -37.222
flat angles P-C4'-P energy: -28.316
tors. eta vs tors. theta energy: -53.912
Dist. restrs. and SS energy: 1.848 (S_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: 126
Temperature: 1.000000
Total energy: -561.847065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.847065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.278470 (E_RNA)
where:
Base-Base interactions energy: -374.796
where: short stacking energy: -163.002
Base-Backbone interact. energy: -0.455
local terms energy: -188.439920
where:
bonds (distance) C4'-P energy: -37.579
bonds (distance) P-C4' energy: -33.473
flat angles C4'-P-C4' energy: -38.253
flat angles P-C4'-P energy: -30.297
tors. eta vs tors. theta energy: -48.839
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -547.198273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.198273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.365559 (E_RNA)
where:
Base-Base interactions energy: -370.659
where: short stacking energy: -175.196
Base-Backbone interact. energy: -0.075
local terms energy: -178.631820
where:
bonds (distance) C4'-P energy: -33.332
bonds (distance) P-C4' energy: -35.231
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -59.283
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -468.729921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.729921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.478638 (E_RNA)
where:
Base-Base interactions energy: -318.494
where: short stacking energy: -147.973
Base-Backbone interact. energy: 1.496
local terms energy: -153.481177
where:
bonds (distance) C4'-P energy: -30.943
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -36.497
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -45.538
Dist. restrs. and SS energy: 1.749 (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: 10
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -470.750779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.750779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.605753 (E_RNA)
where:
Base-Base interactions energy: -320.409
where: short stacking energy: -149.207
Base-Backbone interact. energy: -0.681
local terms energy: -151.516465
where:
bonds (distance) C4'-P energy: -26.250
bonds (distance) P-C4' energy: -24.231
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -44.411
Dist. restrs. and SS energy: 1.855 (S_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: 126
Temperature: 1.200000
Total energy: -410.173504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.173504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.471897 (E_RNA)
where:
Base-Base interactions energy: -258.203
where: short stacking energy: -111.255
Base-Backbone interact. energy: -0.274
local terms energy: -153.995019
where:
bonds (distance) C4'-P energy: -35.360
bonds (distance) P-C4' energy: -33.040
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -25.232
tors. eta vs tors. theta energy: -28.364
Dist. restrs. and SS energy: 2.298 (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: 2
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -419.219112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.219112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.513176 (E_RNA)
where:
Base-Base interactions energy: -273.187
where: short stacking energy: -123.396
Base-Backbone interact. energy: -0.671
local terms energy: -147.654876
where:
bonds (distance) C4'-P energy: -30.003
bonds (distance) P-C4' energy: -31.689
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -21.180
tors. eta vs tors. theta energy: -33.534
Dist. restrs. and SS energy: 2.294 (S_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: 126
Temperature: 1.300000
Total energy: -357.396170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.396170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.325434 (E_RNA)
where:
Base-Base interactions energy: -219.559
where: short stacking energy: -95.069
Base-Backbone interact. energy: -2.601
local terms energy: -137.165662
where:
bonds (distance) C4'-P energy: -25.832
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -30.438
Dist. restrs. and SS energy: 1.929 (S_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: 126
Temperature: 1.350000
Total energy: -285.793459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.793459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.436231 (E_RNA)
where:
Base-Base interactions energy: -170.365
where: short stacking energy: -85.378
Base-Backbone interact. energy: -0.759
local terms energy: -118.311941
where:
bonds (distance) C4'-P energy: -29.474
bonds (distance) P-C4' energy: -35.399
flat angles C4'-P-C4' energy: -24.410
flat angles P-C4'-P energy: -16.681
tors. eta vs tors. theta energy: -12.349
Dist. restrs. and SS energy: 3.643 (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: 127
Temperature: 0.900000
Total energy: -587.316502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.316502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.000805 (E_RNA)
where:
Base-Base interactions energy: -420.027
where: short stacking energy: -165.321
Base-Backbone interact. energy: 0.513
local terms energy: -169.487007
where:
bonds (distance) C4'-P energy: -35.522
bonds (distance) P-C4' energy: -30.119
flat angles C4'-P-C4' energy: -39.908
flat angles P-C4'-P energy: -15.799
tors. eta vs tors. theta energy: -48.139
Dist. restrs. and SS energy: 1.684 (S_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: 127
Temperature: 0.950000
Total energy: -560.531165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.531165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.603331 (E_RNA)
where:
Base-Base interactions energy: -364.363
where: short stacking energy: -165.273
Base-Backbone interact. energy: -0.332
local terms energy: -196.907978
where:
bonds (distance) C4'-P energy: -35.634
bonds (distance) P-C4' energy: -36.166
flat angles C4'-P-C4' energy: -41.757
flat angles P-C4'-P energy: -29.157
tors. eta vs tors. theta energy: -54.194
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -566.170323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.170323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.513197 (E_RNA)
where:
Base-Base interactions energy: -386.458
where: short stacking energy: -166.762
Base-Backbone interact. energy: -0.291
local terms energy: -181.763956
where:
bonds (distance) C4'-P energy: -30.963
bonds (distance) P-C4' energy: -33.787
flat angles C4'-P-C4' energy: -39.659
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -54.291
Dist. restrs. and SS energy: 2.343 (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: 6
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -543.860679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.860679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.256841 (E_RNA)
where:
Base-Base interactions energy: -376.575
where: short stacking energy: -167.184
Base-Backbone interact. energy: -0.082
local terms energy: -169.599329
where:
bonds (distance) C4'-P energy: -24.895
bonds (distance) P-C4' energy: -31.574
flat angles C4'-P-C4' energy: -35.725
flat angles P-C4'-P energy: -20.362
tors. eta vs tors. theta energy: -57.043
Dist. restrs. and SS energy: 2.396 (S_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: 127
Temperature: 1.100000
Total energy: -458.673898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.673898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.783160 (E_RNA)
where:
Base-Base interactions energy: -294.639
where: short stacking energy: -135.432
Base-Backbone interact. energy: -0.543
local terms energy: -166.601138
where:
bonds (distance) C4'-P energy: -30.992
bonds (distance) P-C4' energy: -31.792
flat angles C4'-P-C4' energy: -36.857
flat angles P-C4'-P energy: -24.389
tors. eta vs tors. theta energy: -42.571
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -470.130897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.130897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.341505 (E_RNA)
where:
Base-Base interactions energy: -319.830
where: short stacking energy: -145.430
Base-Backbone interact. energy: -0.046
local terms energy: -151.823054
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -28.866
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -47.448
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -406.821870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.821870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.773016 (E_RNA)
where:
Base-Base interactions energy: -267.185
where: short stacking energy: -122.502
Base-Backbone interact. energy: -0.277
local terms energy: -141.310691
where:
bonds (distance) C4'-P energy: -31.518
bonds (distance) P-C4' energy: -32.292
flat angles C4'-P-C4' energy: -29.594
flat angles P-C4'-P energy: -17.821
tors. eta vs tors. theta energy: -30.086
Dist. restrs. and SS energy: 1.951 (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: 2
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -410.656235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.656235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.908258 (E_RNA)
where:
Base-Base interactions energy: -272.374
where: short stacking energy: -131.002
Base-Backbone interact. energy: -0.059
local terms energy: -140.474467
where:
bonds (distance) C4'-P energy: -17.906
bonds (distance) P-C4' energy: -29.448
flat angles C4'-P-C4' energy: -30.906
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -40.123
Dist. restrs. and SS energy: 2.252 (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: 127
Temperature: 1.300000
Total energy: -378.596513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.596513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.529195 (E_RNA)
where:
Base-Base interactions energy: -245.402
where: short stacking energy: -127.003
Base-Backbone interact. energy: -0.690
local terms energy: -136.436568
where:
bonds (distance) C4'-P energy: -34.926
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -17.612
tors. eta vs tors. theta energy: -29.923
Dist. restrs. and SS energy: 3.933 (S_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: 127
Temperature: 1.350000
Total energy: -269.936496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.936496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.876941 (E_RNA)
where:
Base-Base interactions energy: -159.997
where: short stacking energy: -78.613
Base-Backbone interact. energy: -0.589
local terms energy: -111.290436
where:
bonds (distance) C4'-P energy: -24.809
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -31.531
flat angles P-C4'-P energy: -20.909
tors. eta vs tors. theta energy: -6.813
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -571.266290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.266290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.605386 (E_RNA)
where:
Base-Base interactions energy: -386.929
where: short stacking energy: -165.958
Base-Backbone interact. energy: -0.435
local terms energy: -186.241484
where:
bonds (distance) C4'-P energy: -35.946
bonds (distance) P-C4' energy: -37.627
flat angles C4'-P-C4' energy: -33.281
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -55.198
Dist. restrs. and SS energy: 2.339 (S_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: 128
Temperature: 0.950000
Total energy: -574.276824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.276824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.950269 (E_RNA)
where:
Base-Base interactions energy: -405.701
where: short stacking energy: -167.744
Base-Backbone interact. energy: -2.129
local terms energy: -168.120038
where:
bonds (distance) C4'-P energy: -36.223
bonds (distance) P-C4' energy: -31.948
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -19.571
tors. eta vs tors. theta energy: -49.280
Dist. restrs. and SS energy: 1.673 (S_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: -553.533208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.533208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.931000 (E_RNA)
where:
Base-Base interactions energy: -370.420
where: short stacking energy: -163.346
Base-Backbone interact. energy: -0.047
local terms energy: -186.463370
where:
bonds (distance) C4'-P energy: -39.178
bonds (distance) P-C4' energy: -29.315
flat angles C4'-P-C4' energy: -36.946
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -55.087
Dist. restrs. and SS energy: 3.398 (S_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: 128
Temperature: 1.050000
Total energy: -555.847164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.847164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.718713 (E_RNA)
where:
Base-Base interactions energy: -365.422
where: short stacking energy: -159.471
Base-Backbone interact. energy: 1.379
local terms energy: -193.676209
where:
bonds (distance) C4'-P energy: -32.053
bonds (distance) P-C4' energy: -38.142
flat angles C4'-P-C4' energy: -40.398
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -58.510
Dist. restrs. and SS energy: 1.872 (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: 128
Temperature: 1.100000
Total energy: -476.520487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.520487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.074432 (E_RNA)
where:
Base-Base interactions energy: -321.122
where: short stacking energy: -132.723
Base-Backbone interact. energy: 0.065
local terms energy: -158.017162
where:
bonds (distance) C4'-P energy: -33.324
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -36.506
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -36.684
Dist. restrs. and SS energy: 2.554 (S_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: 128
Temperature: 1.150000
Total energy: -464.310532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.310532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.190136 (E_RNA)
where:
Base-Base interactions energy: -301.832
where: short stacking energy: -139.906
Base-Backbone interact. energy: -0.823
local terms energy: -164.535399
where:
bonds (distance) C4'-P energy: -29.538
bonds (distance) P-C4' energy: -28.529
flat angles C4'-P-C4' energy: -37.507
flat angles P-C4'-P energy: -26.943
tors. eta vs tors. theta energy: -42.018
Dist. restrs. and SS energy: 2.880 (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: 7
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -407.592591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.592591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.035182 (E_RNA)
where:
Base-Base interactions energy: -277.262
where: short stacking energy: -113.753
Base-Backbone interact. energy: -0.463
local terms energy: -132.310355
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -32.211
flat angles C4'-P-C4' energy: -32.431
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -22.649
Dist. restrs. and SS energy: 2.443 (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: 2
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -394.966279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.966279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.199854 (E_RNA)
where:
Base-Base interactions energy: -251.736
where: short stacking energy: -109.161
Base-Backbone interact. energy: -0.229
local terms energy: -145.544455
where:
bonds (distance) C4'-P energy: -27.156
bonds (distance) P-C4' energy: -32.340
flat angles C4'-P-C4' energy: -36.182
flat angles P-C4'-P energy: -19.868
tors. eta vs tors. theta energy: -29.998
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -369.612853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.612853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.260704 (E_RNA)
where:
Base-Base interactions energy: -235.565
where: short stacking energy: -101.630
Base-Backbone interact. energy: -0.307
local terms energy: -135.389048
where:
bonds (distance) C4'-P energy: -26.809
bonds (distance) P-C4' energy: -32.894
flat angles C4'-P-C4' energy: -35.450
flat angles P-C4'-P energy: -16.622
tors. eta vs tors. theta energy: -23.613
Dist. restrs. and SS energy: 1.648 (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: 8
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -278.448285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.448285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.184614 (E_RNA)
where:
Base-Base interactions energy: -157.301
where: short stacking energy: -84.465
Base-Backbone interact. energy: -0.835
local terms energy: -122.048625
where:
bonds (distance) C4'-P energy: -22.843
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -18.317
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -557.886694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.886694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.218379 (E_RNA)
where:
Base-Base interactions energy: -370.164
where: short stacking energy: -167.030
Base-Backbone interact. energy: -0.568
local terms energy: -188.486048
where:
bonds (distance) C4'-P energy: -35.278
bonds (distance) P-C4' energy: -38.592
flat angles C4'-P-C4' energy: -38.337
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -50.663
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -564.961233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.961233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.033389 (E_RNA)
where:
Base-Base interactions energy: -387.265
where: short stacking energy: -181.936
Base-Backbone interact. energy: -0.632
local terms energy: -179.136667
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -32.319
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -26.382
tors. eta vs tors. theta energy: -58.480
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -562.026617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.026617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.439468 (E_RNA)
where:
Base-Base interactions energy: -395.471
where: short stacking energy: -165.725
Base-Backbone interact. energy: 0.060
local terms energy: -168.028274
where:
bonds (distance) C4'-P energy: -29.215
bonds (distance) P-C4' energy: -33.287
flat angles C4'-P-C4' energy: -34.419
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -48.683
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -556.154769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.154769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.805308 (E_RNA)
where:
Base-Base interactions energy: -387.517
where: short stacking energy: -166.978
Base-Backbone interact. energy: -0.642
local terms energy: -170.742768
where:
bonds (distance) C4'-P energy: -31.487
bonds (distance) P-C4' energy: -33.212
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -52.896
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -502.568984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.568984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.007304 (E_RNA)
where:
Base-Base interactions energy: -348.728
where: short stacking energy: -148.920
Base-Backbone interact. energy: -1.244
local terms energy: -155.035307
where:
bonds (distance) C4'-P energy: -29.394
bonds (distance) P-C4' energy: -34.238
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -18.390
tors. eta vs tors. theta energy: -41.255
Dist. restrs. and SS energy: 2.438 (S_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: 129
Temperature: 1.150000
Total energy: -410.197448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.197448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.463531 (E_RNA)
where:
Base-Base interactions energy: -268.170
where: short stacking energy: -133.376
Base-Backbone interact. energy: 0.699
local terms energy: -144.992511
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -31.156
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -33.916
Dist. restrs. and SS energy: 2.266 (S_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: -445.592432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.592432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.405294 (E_RNA)
where:
Base-Base interactions energy: -286.806
where: short stacking energy: -138.374
Base-Backbone interact. energy: -0.664
local terms energy: -160.934669
where:
bonds (distance) C4'-P energy: -31.602
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -27.299
tors. eta vs tors. theta energy: -40.322
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -451.353390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.353390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.930778 (E_RNA)
where:
Base-Base interactions energy: -315.736
where: short stacking energy: -138.204
Base-Backbone interact. energy: -0.537
local terms energy: -137.657214
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -25.050
flat angles C4'-P-C4' energy: -27.696
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -38.337
Dist. restrs. and SS energy: 2.577 (S_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: -349.619785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.619785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.314212 (E_RNA)
where:
Base-Base interactions energy: -227.045
where: short stacking energy: -104.179
Base-Backbone interact. energy: 0.230
local terms energy: -124.498811
where:
bonds (distance) C4'-P energy: -38.123
bonds (distance) P-C4' energy: -24.940
flat angles C4'-P-C4' energy: -25.308
flat angles P-C4'-P energy: -9.883
tors. eta vs tors. theta energy: -26.245
Dist. restrs. and SS energy: 1.694 (S_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: 129
Temperature: 1.350000
Total energy: -301.373687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.373687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.394846 (E_RNA)
where:
Base-Base interactions energy: -188.476
where: short stacking energy: -89.734
Base-Backbone interact. energy: -0.207
local terms energy: -114.711868
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -32.321
flat angles C4'-P-C4' energy: -20.188
flat angles P-C4'-P energy: -13.914
tors. eta vs tors. theta energy: -24.053
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -583.037245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.037245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.816469 (E_RNA)
where:
Base-Base interactions energy: -399.663
where: short stacking energy: -171.642
Base-Backbone interact. energy: -0.635
local terms energy: -184.518126
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -32.571
flat angles C4'-P-C4' energy: -34.674
flat angles P-C4'-P energy: -32.125
tors. eta vs tors. theta energy: -54.853
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -557.343337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.343337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.689658 (E_RNA)
where:
Base-Base interactions energy: -378.363
where: short stacking energy: -163.424
Base-Backbone interact. energy: -0.102
local terms energy: -181.224823
where:
bonds (distance) C4'-P energy: -35.465
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -29.061
tors. eta vs tors. theta energy: -53.797
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -561.001700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.001700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.027807 (E_RNA)
where:
Base-Base interactions energy: -416.687
where: short stacking energy: -160.510
Base-Backbone interact. energy: -0.473
local terms energy: -145.890358
where:
bonds (distance) C4'-P energy: -33.291
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -28.514
flat angles P-C4'-P energy: -18.115
tors. eta vs tors. theta energy: -39.503
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -538.135794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.135794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.797896 (E_RNA)
where:
Base-Base interactions energy: -362.444
where: short stacking energy: -168.486
Base-Backbone interact. energy: -0.103
local terms energy: -179.358038
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -33.490
flat angles C4'-P-C4' energy: -36.290
flat angles P-C4'-P energy: -30.474
tors. eta vs tors. theta energy: -53.330
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -527.256292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.256292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.526346 (E_RNA)
where:
Base-Base interactions energy: -361.190
where: short stacking energy: -161.712
Base-Backbone interact. energy: -0.074
local terms energy: -168.262138
where:
bonds (distance) C4'-P energy: -30.714
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -36.524
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -46.299
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -428.224702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.224702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.354134 (E_RNA)
where:
Base-Base interactions energy: -286.063
where: short stacking energy: -122.051
Base-Backbone interact. energy: 1.251
local terms energy: -146.542469
where:
bonds (distance) C4'-P energy: -27.785
bonds (distance) P-C4' energy: -29.679
flat angles C4'-P-C4' energy: -34.237
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -31.270
Dist. restrs. and SS energy: 3.129 (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: 2
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -477.765162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.765162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.595797 (E_RNA)
where:
Base-Base interactions energy: -328.266
where: short stacking energy: -138.157
Base-Backbone interact. energy: -0.152
local terms energy: -151.178327
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -31.940
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -25.062
tors. eta vs tors. theta energy: -36.842
Dist. restrs. and SS energy: 1.831 (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: 130
Temperature: 1.250000
Total energy: -444.105563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.105563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.868536 (E_RNA)
where:
Base-Base interactions energy: -303.406
where: short stacking energy: -125.779
Base-Backbone interact. energy: -0.185
local terms energy: -142.277730
where:
bonds (distance) C4'-P energy: -20.557
bonds (distance) P-C4' energy: -28.017
flat angles C4'-P-C4' energy: -37.191
flat angles P-C4'-P energy: -17.536
tors. eta vs tors. theta energy: -38.977
Dist. restrs. and SS energy: 1.763 (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: 5
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -352.343177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.343177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.381187 (E_RNA)
where:
Base-Base interactions energy: -231.390
where: short stacking energy: -120.385
Base-Backbone interact. energy: 2.943
local terms energy: -126.933475
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -31.688
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -12.433
tors. eta vs tors. theta energy: -27.400
Dist. restrs. and SS energy: 3.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -294.419999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.419999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.415026 (E_RNA)
where:
Base-Base interactions energy: -167.585
where: short stacking energy: -81.656
Base-Backbone interact. energy: -0.200
local terms energy: -128.629258
where:
bonds (distance) C4'-P energy: -31.579
bonds (distance) P-C4' energy: -32.660
flat angles C4'-P-C4' energy: -27.857
flat angles P-C4'-P energy: -17.913
tors. eta vs tors. theta energy: -18.621
Dist. restrs. and SS energy: 1.995 (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: 4
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -566.999340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.999340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.135744 (E_RNA)
where:
Base-Base interactions energy: -389.945
where: short stacking energy: -167.958
Base-Backbone interact. energy: -0.039
local terms energy: -179.152114
where:
bonds (distance) C4'-P energy: -33.021
bonds (distance) P-C4' energy: -28.686
flat angles C4'-P-C4' energy: -37.096
flat angles P-C4'-P energy: -27.349
tors. eta vs tors. theta energy: -53.000
Dist. restrs. and SS energy: 2.136 (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: 3
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -581.522613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.522613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.709191 (E_RNA)
where:
Base-Base interactions energy: -412.637
where: short stacking energy: -163.317
Base-Backbone interact. energy: -1.546
local terms energy: -171.750254
where:
bonds (distance) C4'-P energy: -34.068
bonds (distance) P-C4' energy: -33.546
flat angles C4'-P-C4' energy: -36.499
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -45.340
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -551.919618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.919618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.859406 (E_RNA)
where:
Base-Base interactions energy: -379.526
where: short stacking energy: -167.221
Base-Backbone interact. energy: -0.021
local terms energy: -174.313124
where:
bonds (distance) C4'-P energy: -26.757
bonds (distance) P-C4' energy: -32.425
flat angles C4'-P-C4' energy: -39.818
flat angles P-C4'-P energy: -18.944
tors. eta vs tors. theta energy: -56.369
Dist. restrs. and SS energy: 1.940 (S_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: -552.118446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.118446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.309041 (E_RNA)
where:
Base-Base interactions energy: -371.593
where: short stacking energy: -166.657
Base-Backbone interact. energy: -0.491
local terms energy: -182.225885
where:
bonds (distance) C4'-P energy: -33.161
bonds (distance) P-C4' energy: -35.408
flat angles C4'-P-C4' energy: -37.570
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -53.221
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -515.475407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.475407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.329322 (E_RNA)
where:
Base-Base interactions energy: -347.799
where: short stacking energy: -153.347
Base-Backbone interact. energy: -0.537
local terms energy: -170.001788
where:
bonds (distance) C4'-P energy: -29.732
bonds (distance) P-C4' energy: -33.799
flat angles C4'-P-C4' energy: -31.020
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -52.603
Dist. restrs. and SS energy: 2.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -420.200190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.200190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.546724 (E_RNA)
where:
Base-Base interactions energy: -284.440
where: short stacking energy: -119.278
Base-Backbone interact. energy: -0.807
local terms energy: -137.299150
where:
bonds (distance) C4'-P energy: -25.069
bonds (distance) P-C4' energy: -32.018
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -28.160
Dist. restrs. and SS energy: 2.347 (S_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: 131
Temperature: 1.200000
Total energy: -424.297719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.297719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.318421 (E_RNA)
where:
Base-Base interactions energy: -281.601
where: short stacking energy: -118.245
Base-Backbone interact. energy: -0.357
local terms energy: -144.360477
where:
bonds (distance) C4'-P energy: -30.807
bonds (distance) P-C4' energy: -29.083
flat angles C4'-P-C4' energy: -28.029
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -32.914
Dist. restrs. and SS energy: 2.021 (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: 131
Temperature: 1.250000
Total energy: -414.078917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.078917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.675915 (E_RNA)
where:
Base-Base interactions energy: -267.165
where: short stacking energy: -117.255
Base-Backbone interact. energy: -0.664
local terms energy: -148.847031
where:
bonds (distance) C4'-P energy: -31.108
bonds (distance) P-C4' energy: -28.632
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -24.285
tors. eta vs tors. theta energy: -35.946
Dist. restrs. and SS energy: 2.597 (S_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: 131
Temperature: 1.300000
Total energy: -316.373667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.373667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.614242 (E_RNA)
where:
Base-Base interactions energy: -192.962
where: short stacking energy: -90.287
Base-Backbone interact. energy: -0.771
local terms energy: -123.881189
where:
bonds (distance) C4'-P energy: -34.604
bonds (distance) P-C4' energy: -20.318
flat angles C4'-P-C4' energy: -32.741
flat angles P-C4'-P energy: -15.212
tors. eta vs tors. theta energy: -21.006
Dist. restrs. and SS energy: 1.241 (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: 8
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -293.309511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.309511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.688869 (E_RNA)
where:
Base-Base interactions energy: -190.842
where: short stacking energy: -102.923
Base-Backbone interact. energy: -1.032
local terms energy: -103.815237
where:
bonds (distance) C4'-P energy: -21.616
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -19.833
flat angles P-C4'-P energy: -13.126
tors. eta vs tors. theta energy: -21.824
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -591.188825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.188825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.735692 (E_RNA)
where:
Base-Base interactions energy: -424.407
where: short stacking energy: -162.522
Base-Backbone interact. energy: -0.288
local terms energy: -168.040757
where:
bonds (distance) C4'-P energy: -38.165
bonds (distance) P-C4' energy: -28.415
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -22.492
tors. eta vs tors. theta energy: -45.093
Dist. restrs. and SS energy: 1.547 (S_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: 132
Temperature: 0.950000
Total energy: -559.935262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.935262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.869254 (E_RNA)
where:
Base-Base interactions energy: -383.777
where: short stacking energy: -159.789
Base-Backbone interact. energy: -0.057
local terms energy: -178.035222
where:
bonds (distance) C4'-P energy: -31.113
bonds (distance) P-C4' energy: -32.706
flat angles C4'-P-C4' energy: -34.251
flat angles P-C4'-P energy: -28.153
tors. eta vs tors. theta energy: -51.811
Dist. restrs. and SS energy: 1.934 (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: 10
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -560.884823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.884823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.819504 (E_RNA)
where:
Base-Base interactions energy: -386.367
where: short stacking energy: -173.542
Base-Backbone interact. energy: -0.051
local terms energy: -177.401573
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -25.564
flat angles C4'-P-C4' energy: -40.500
flat angles P-C4'-P energy: -24.788
tors. eta vs tors. theta energy: -58.714
Dist. restrs. and SS energy: 2.935 (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: 6
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -535.090842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.090842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.931704 (E_RNA)
where:
Base-Base interactions energy: -357.259
where: short stacking energy: -156.807
Base-Backbone interact. energy: -0.260
local terms energy: -180.412708
where:
bonds (distance) C4'-P energy: -32.515
bonds (distance) P-C4' energy: -34.354
flat angles C4'-P-C4' energy: -36.147
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -54.633
Dist. restrs. and SS energy: 2.841 (S_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: 132
Temperature: 1.100000
Total energy: -512.764799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.764799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.830072 (E_RNA)
where:
Base-Base interactions energy: -350.165
where: short stacking energy: -154.221
Base-Backbone interact. energy: -2.190
local terms energy: -162.570872
where:
bonds (distance) C4'-P energy: -28.180
bonds (distance) P-C4' energy: -31.254
flat angles C4'-P-C4' energy: -31.387
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -47.035
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -413.229777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.229777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.738007 (E_RNA)
where:
Base-Base interactions energy: -270.321
where: short stacking energy: -112.627
Base-Backbone interact. energy: -0.233
local terms energy: -144.183186
where:
bonds (distance) C4'-P energy: -32.576
bonds (distance) P-C4' energy: -27.252
flat angles C4'-P-C4' energy: -34.002
flat angles P-C4'-P energy: -14.815
tors. eta vs tors. theta energy: -35.537
Dist. restrs. and SS energy: 1.508 (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: 132
Temperature: 1.200000
Total energy: -430.542179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.542179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.945673 (E_RNA)
where:
Base-Base interactions energy: -279.915
where: short stacking energy: -114.627
Base-Backbone interact. energy: -1.084
local terms energy: -151.946128
where:
bonds (distance) C4'-P energy: -36.553
bonds (distance) P-C4' energy: -34.993
flat angles C4'-P-C4' energy: -26.223
flat angles P-C4'-P energy: -19.126
tors. eta vs tors. theta energy: -35.051
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -461.450655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.450655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.318354 (E_RNA)
where:
Base-Base interactions energy: -301.890
where: short stacking energy: -118.023
Base-Backbone interact. energy: -0.530
local terms energy: -164.000709
where:
bonds (distance) C4'-P energy: -28.372
bonds (distance) P-C4' energy: -36.142
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -28.543
tors. eta vs tors. theta energy: -39.555
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -301.301293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.301293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.815824 (E_RNA)
where:
Base-Base interactions energy: -175.315
where: short stacking energy: -73.478
Base-Backbone interact. energy: -0.423
local terms energy: -127.077298
where:
bonds (distance) C4'-P energy: -28.781
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -27.354
flat angles P-C4'-P energy: -19.544
tors. eta vs tors. theta energy: -22.066
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -300.119545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.119545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.535379 (E_RNA)
where:
Base-Base interactions energy: -185.866
where: short stacking energy: -93.612
Base-Backbone interact. energy: -0.285
local terms energy: -116.385013
where:
bonds (distance) C4'-P energy: -24.687
bonds (distance) P-C4' energy: -36.925
flat angles C4'-P-C4' energy: -20.539
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -21.276
Dist. restrs. and SS energy: 2.416 (S_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: 133
Temperature: 0.900000
Total energy: -595.985772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.985772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.889605 (E_RNA)
where:
Base-Base interactions energy: -425.718
where: short stacking energy: -171.006
Base-Backbone interact. energy: 0.619
local terms energy: -172.790979
where:
bonds (distance) C4'-P energy: -33.136
bonds (distance) P-C4' energy: -36.249
flat angles C4'-P-C4' energy: -34.187
flat angles P-C4'-P energy: -25.643
tors. eta vs tors. theta energy: -43.576
Dist. restrs. and SS energy: 1.904 (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: 133
Temperature: 0.950000
Total energy: -569.177272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.177272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.514012 (E_RNA)
where:
Base-Base interactions energy: -383.772
where: short stacking energy: -160.235
Base-Backbone interact. energy: -0.810
local terms energy: -186.932628
where:
bonds (distance) C4'-P energy: -30.069
bonds (distance) P-C4' energy: -40.569
flat angles C4'-P-C4' energy: -35.624
flat angles P-C4'-P energy: -25.233
tors. eta vs tors. theta energy: -55.437
Dist. restrs. and SS energy: 2.337 (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: 4
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -551.477547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.477547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.741934 (E_RNA)
where:
Base-Base interactions energy: -385.247
where: short stacking energy: -167.969
Base-Backbone interact. energy: -0.815
local terms energy: -167.679956
where:
bonds (distance) C4'-P energy: -33.010
bonds (distance) P-C4' energy: -29.027
flat angles C4'-P-C4' energy: -33.516
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -53.154
Dist. restrs. and SS energy: 2.264 (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: 6
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -541.980950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.980950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.130889 (E_RNA)
where:
Base-Base interactions energy: -370.814
where: short stacking energy: -162.769
Base-Backbone interact. energy: -0.530
local terms energy: -173.786780
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -38.412
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -54.581
Dist. restrs. and SS energy: 3.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -484.583457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.583457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.366231 (E_RNA)
where:
Base-Base interactions energy: -319.062
where: short stacking energy: -165.622
Base-Backbone interact. energy: -0.580
local terms energy: -169.328451
where:
bonds (distance) C4'-P energy: -35.192
bonds (distance) P-C4' energy: -29.621
flat angles C4'-P-C4' energy: -36.574
flat angles P-C4'-P energy: -19.099
tors. eta vs tors. theta energy: -48.843
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -479.326314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.326314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.785540 (E_RNA)
where:
Base-Base interactions energy: -323.259
where: short stacking energy: -146.700
Base-Backbone interact. energy: -0.734
local terms energy: -159.553332
where:
bonds (distance) C4'-P energy: -30.887
bonds (distance) P-C4' energy: -31.774
flat angles C4'-P-C4' energy: -32.121
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -43.139
Dist. restrs. and SS energy: 2.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -437.264666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.264666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.764367 (E_RNA)
where:
Base-Base interactions energy: -303.006
where: short stacking energy: -124.965
Base-Backbone interact. energy: -0.590
local terms energy: -138.169079
where:
bonds (distance) C4'-P energy: -28.914
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -30.950
Dist. restrs. and SS energy: 4.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -431.517909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.517909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.601883 (E_RNA)
where:
Base-Base interactions energy: -286.249
where: short stacking energy: -111.242
Base-Backbone interact. energy: -0.455
local terms energy: -147.125759
where:
bonds (distance) C4'-P energy: -37.116
bonds (distance) P-C4' energy: -26.266
flat angles C4'-P-C4' energy: -30.701
flat angles P-C4'-P energy: -20.986
tors. eta vs tors. theta energy: -32.056
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -382.892605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.892605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.372049 (E_RNA)
where:
Base-Base interactions energy: -256.758
where: short stacking energy: -110.239
Base-Backbone interact. energy: 2.287
local terms energy: -129.900906
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -29.685
flat angles C4'-P-C4' energy: -29.197
flat angles P-C4'-P energy: -17.620
tors. eta vs tors. theta energy: -26.153
Dist. restrs. and SS energy: 1.479 (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: 133
Temperature: 1.350000
Total energy: -312.666810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.666810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.213264 (E_RNA)
where:
Base-Base interactions energy: -198.368
where: short stacking energy: -94.635
Base-Backbone interact. energy: -0.217
local terms energy: -115.628273
where:
bonds (distance) C4'-P energy: -24.925
bonds (distance) P-C4' energy: -32.260
flat angles C4'-P-C4' energy: -25.006
flat angles P-C4'-P energy: -11.873
tors. eta vs tors. theta energy: -21.565
Dist. restrs. and SS energy: 1.546 (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: 10
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -583.270902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.270902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.360066 (E_RNA)
where:
Base-Base interactions energy: -392.086
where: short stacking energy: -179.517
Base-Backbone interact. energy: -0.044
local terms energy: -193.941373
where:
bonds (distance) C4'-P energy: -37.202
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -39.359
flat angles P-C4'-P energy: -27.146
tors. eta vs tors. theta energy: -59.315
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -575.481244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.481244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.499284 (E_RNA)
where:
Base-Base interactions energy: -409.406
where: short stacking energy: -168.574
Base-Backbone interact. energy: 0.033
local terms energy: -168.126089
where:
bonds (distance) C4'-P energy: -30.306
bonds (distance) P-C4' energy: -35.609
flat angles C4'-P-C4' energy: -38.691
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: -42.155
Dist. restrs. and SS energy: 2.018 (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: 6
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -544.398850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.398850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.480875 (E_RNA)
where:
Base-Base interactions energy: -374.027
where: short stacking energy: -163.579
Base-Backbone interact. energy: -1.027
local terms energy: -171.426087
where:
bonds (distance) C4'-P energy: -29.867
bonds (distance) P-C4' energy: -33.806
flat angles C4'-P-C4' energy: -34.218
flat angles P-C4'-P energy: -22.943
tors. eta vs tors. theta energy: -50.593
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -546.486647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.486647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.242273 (E_RNA)
where:
Base-Base interactions energy: -378.201
where: short stacking energy: -160.843
Base-Backbone interact. energy: -0.341
local terms energy: -169.700124
where:
bonds (distance) C4'-P energy: -22.592
bonds (distance) P-C4' energy: -39.442
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -53.260
Dist. restrs. and SS energy: 1.756 (S_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: 134
Temperature: 1.100000
Total energy: -502.001132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.001132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.663473 (E_RNA)
where:
Base-Base interactions energy: -339.940
where: short stacking energy: -149.505
Base-Backbone interact. energy: -1.266
local terms energy: -163.458317
where:
bonds (distance) C4'-P energy: -31.852
bonds (distance) P-C4' energy: -31.108
flat angles C4'-P-C4' energy: -25.345
flat angles P-C4'-P energy: -29.745
tors. eta vs tors. theta energy: -45.409
Dist. restrs. and SS energy: 2.662 (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: 1
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -465.927265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.927265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.295278 (E_RNA)
where:
Base-Base interactions energy: -307.733
where: short stacking energy: -143.349
Base-Backbone interact. energy: -0.662
local terms energy: -158.900319
where:
bonds (distance) C4'-P energy: -31.751
bonds (distance) P-C4' energy: -32.653
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -17.805
tors. eta vs tors. theta energy: -45.794
Dist. restrs. and SS energy: 1.368 (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: 2
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -474.820986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.820986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.540828 (E_RNA)
where:
Base-Base interactions energy: -326.805
where: short stacking energy: -147.388
Base-Backbone interact. energy: -0.227
local terms energy: -150.508481
where:
bonds (distance) C4'-P energy: -36.118
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -44.911
Dist. restrs. and SS energy: 2.720 (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: 7
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -427.368805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.368805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.408414 (E_RNA)
where:
Base-Base interactions energy: -289.268
where: short stacking energy: -126.851
Base-Backbone interact. energy: 0.628
local terms energy: -140.768575
where:
bonds (distance) C4'-P energy: -30.880
bonds (distance) P-C4' energy: -28.937
flat angles C4'-P-C4' energy: -25.231
flat angles P-C4'-P energy: -25.257
tors. eta vs tors. theta energy: -30.463
Dist. restrs. and SS energy: 2.040 (S_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: 134
Temperature: 1.300000
Total energy: -381.814597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.814597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.849106 (E_RNA)
where:
Base-Base interactions energy: -250.910
where: short stacking energy: -109.700
Base-Backbone interact. energy: 0.357
local terms energy: -133.295339
where:
bonds (distance) C4'-P energy: -25.960
bonds (distance) P-C4' energy: -32.354
flat angles C4'-P-C4' energy: -31.195
flat angles P-C4'-P energy: -13.974
tors. eta vs tors. theta energy: -29.813
Dist. restrs. and SS energy: 2.035 (S_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: -313.717389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.717389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.712412 (E_RNA)
where:
Base-Base interactions energy: -198.376
where: short stacking energy: -97.780
Base-Backbone interact. energy: -0.508
local terms energy: -118.301108
where:
bonds (distance) C4'-P energy: -24.644
bonds (distance) P-C4' energy: -34.609
flat angles C4'-P-C4' energy: -18.948
flat angles P-C4'-P energy: -18.731
tors. eta vs tors. theta energy: -21.369
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -583.178665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.178665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.520885 (E_RNA)
where:
Base-Base interactions energy: -399.290
where: short stacking energy: -183.106
Base-Backbone interact. energy: 0.221
local terms energy: -186.451480
where:
bonds (distance) C4'-P energy: -34.607
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -38.491
flat angles P-C4'-P energy: -26.084
tors. eta vs tors. theta energy: -59.731
Dist. restrs. and SS energy: 2.342 (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: 3
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -571.151850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.151850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.911121 (E_RNA)
where:
Base-Base interactions energy: -408.444
where: short stacking energy: -170.267
Base-Backbone interact. energy: 0.806
local terms energy: -165.273817
where:
bonds (distance) C4'-P energy: -32.397
bonds (distance) P-C4' energy: -32.338
flat angles C4'-P-C4' energy: -35.619
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -44.049
Dist. restrs. and SS energy: 1.759 (S_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: 135
Temperature: 1.000000
Total energy: -529.871250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.871250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.610845 (E_RNA)
where:
Base-Base interactions energy: -365.786
where: short stacking energy: -156.041
Base-Backbone interact. energy: -0.483
local terms energy: -166.342028
where:
bonds (distance) C4'-P energy: -33.669
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -53.552
Dist. restrs. and SS energy: 2.740 (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: 4
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -533.826944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.826944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.435269 (E_RNA)
where:
Base-Base interactions energy: -362.231
where: short stacking energy: -157.648
Base-Backbone interact. energy: -1.125
local terms energy: -173.078582
where:
bonds (distance) C4'-P energy: -31.370
bonds (distance) P-C4' energy: -35.683
flat angles C4'-P-C4' energy: -36.281
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 2.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -500.812955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.812955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.042758 (E_RNA)
where:
Base-Base interactions energy: -347.047
where: short stacking energy: -143.168
Base-Backbone interact. energy: -0.334
local terms energy: -154.661629
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -32.726
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -42.446
Dist. restrs. and SS energy: 1.230 (S_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: 135
Temperature: 1.150000
Total energy: -466.396180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.396180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.805093 (E_RNA)
where:
Base-Base interactions energy: -310.290
where: short stacking energy: -128.378
Base-Backbone interact. energy: -0.154
local terms energy: -157.360282
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -36.467
flat angles P-C4'-P energy: -28.911
tors. eta vs tors. theta energy: -37.312
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -439.663136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.663136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.518166 (E_RNA)
where:
Base-Base interactions energy: -291.825
where: short stacking energy: -131.186
Base-Backbone interact. energy: -0.185
local terms energy: -149.508698
where:
bonds (distance) C4'-P energy: -23.806
bonds (distance) P-C4' energy: -30.579
flat angles C4'-P-C4' energy: -34.673
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -41.005
Dist. restrs. and SS energy: 1.855 (S_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: 135
Temperature: 1.250000
Total energy: -403.556009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.556009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.029316 (E_RNA)
where:
Base-Base interactions energy: -261.653
where: short stacking energy: -115.375
Base-Backbone interact. energy: -0.314
local terms energy: -144.062796
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -30.082
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -38.488
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -378.588655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.588655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.542480 (E_RNA)
where:
Base-Base interactions energy: -247.541
where: short stacking energy: -103.312
Base-Backbone interact. energy: -0.134
local terms energy: -133.867549
where:
bonds (distance) C4'-P energy: -19.669
bonds (distance) P-C4' energy: -31.462
flat angles C4'-P-C4' energy: -35.718
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -26.241
Dist. restrs. and SS energy: 2.954 (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: 135
Temperature: 1.350000
Total energy: -314.536201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.536201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.165747 (E_RNA)
where:
Base-Base interactions energy: -204.105
where: short stacking energy: -82.205
Base-Backbone interact. energy: -1.378
local terms energy: -111.683252
where:
bonds (distance) C4'-P energy: -31.989
bonds (distance) P-C4' energy: -31.484
flat angles C4'-P-C4' energy: -19.968
flat angles P-C4'-P energy: -14.707
tors. eta vs tors. theta energy: -13.536
Dist. restrs. and SS energy: 2.630 (S_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: 136
Temperature: 0.900000
Total energy: -569.083287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.083287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.807114 (E_RNA)
where:
Base-Base interactions energy: -385.835
where: short stacking energy: -167.532
Base-Backbone interact. energy: -0.037
local terms energy: -184.934973
where:
bonds (distance) C4'-P energy: -36.641
bonds (distance) P-C4' energy: -28.670
flat angles C4'-P-C4' energy: -40.131
flat angles P-C4'-P energy: -26.469
tors. eta vs tors. theta energy: -53.024
Dist. restrs. and SS energy: 1.724 (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: 3
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -562.177846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.177846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.739325 (E_RNA)
where:
Base-Base interactions energy: -396.482
where: short stacking energy: -146.606
Base-Backbone interact. energy: -2.141
local terms energy: -165.181059
where:
bonds (distance) C4'-P energy: -34.885
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -35.580
flat angles P-C4'-P energy: -24.703
tors. eta vs tors. theta energy: -43.374
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -542.985351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.985351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.129784 (E_RNA)
where:
Base-Base interactions energy: -371.362
where: short stacking energy: -163.810
Base-Backbone interact. energy: 1.266
local terms energy: -176.033734
where:
bonds (distance) C4'-P energy: -34.672
bonds (distance) P-C4' energy: -36.742
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -18.301
tors. eta vs tors. theta energy: -53.568
Dist. restrs. and SS energy: 3.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -516.245379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.245379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.544925 (E_RNA)
where:
Base-Base interactions energy: -360.987
where: short stacking energy: -156.049
Base-Backbone interact. energy: 1.109
local terms energy: -159.666749
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -34.462
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -25.919
tors. eta vs tors. theta energy: -43.411
Dist. restrs. and SS energy: 3.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -506.581374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.581374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.147374 (E_RNA)
where:
Base-Base interactions energy: -342.925
where: short stacking energy: -135.021
Base-Backbone interact. energy: -0.017
local terms energy: -166.205509
where:
bonds (distance) C4'-P energy: -30.396
bonds (distance) P-C4' energy: -35.447
flat angles C4'-P-C4' energy: -30.350
flat angles P-C4'-P energy: -28.701
tors. eta vs tors. theta energy: -41.311
Dist. restrs. and SS energy: 2.566 (S_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: -478.397727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.397727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.916531 (E_RNA)
where:
Base-Base interactions energy: -322.473
where: short stacking energy: -140.965
Base-Backbone interact. energy: -1.202
local terms energy: -156.314649
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -32.383
flat angles C4'-P-C4' energy: -34.240
flat angles P-C4'-P energy: -24.457
tors. eta vs tors. theta energy: -37.237
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -450.894818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.894818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.776752 (E_RNA)
where:
Base-Base interactions energy: -300.808
where: short stacking energy: -128.202
Base-Backbone interact. energy: -0.335
local terms energy: -152.633386
where:
bonds (distance) C4'-P energy: -27.140
bonds (distance) P-C4' energy: -32.700
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -39.448
Dist. restrs. and SS energy: 2.882 (S_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: 136
Temperature: 1.250000
Total energy: -390.898058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.898058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.347348 (E_RNA)
where:
Base-Base interactions energy: -274.578
where: short stacking energy: -110.506
Base-Backbone interact. energy: -0.013
local terms energy: -119.756072
where:
bonds (distance) C4'-P energy: -23.933
bonds (distance) P-C4' energy: -21.659
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -13.213
tors. eta vs tors. theta energy: -30.502
Dist. restrs. and SS energy: 3.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -330.782423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.782423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.257114 (E_RNA)
where:
Base-Base interactions energy: -209.506
where: short stacking energy: -85.688
Base-Backbone interact. energy: -0.434
local terms energy: -123.316549
where:
bonds (distance) C4'-P energy: -22.290
bonds (distance) P-C4' energy: -31.024
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -18.660
Dist. restrs. and SS energy: 2.475 (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: 8
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -316.857793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.857793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.599380 (E_RNA)
where:
Base-Base interactions energy: -208.006
where: short stacking energy: -91.703
Base-Backbone interact. energy: -0.561
local terms energy: -110.708948
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -24.242
flat angles P-C4'-P energy: -15.519
tors. eta vs tors. theta energy: -17.045
Dist. restrs. and SS energy: 1.742 (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: 10
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -572.178037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.178037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.736059 (E_RNA)
where:
Base-Base interactions energy: -380.852
where: short stacking energy: -169.812
Base-Backbone interact. energy: -0.590
local terms energy: -193.762465
where:
bonds (distance) C4'-P energy: -35.330
bonds (distance) P-C4' energy: -33.748
flat angles C4'-P-C4' energy: -39.051
flat angles P-C4'-P energy: -29.792
tors. eta vs tors. theta energy: -55.842
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -557.259790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.259790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.043133 (E_RNA)
where:
Base-Base interactions energy: -373.550
where: short stacking energy: -158.725
Base-Backbone interact. energy: -0.788
local terms energy: -185.705208
where:
bonds (distance) C4'-P energy: -42.515
bonds (distance) P-C4' energy: -33.071
flat angles C4'-P-C4' energy: -35.862
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -50.939
Dist. restrs. and SS energy: 2.783 (S_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: 137
Temperature: 1.000000
Total energy: -547.585627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.585627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.793640 (E_RNA)
where:
Base-Base interactions energy: -377.449
where: short stacking energy: -149.354
Base-Backbone interact. energy: -0.381
local terms energy: -171.322580
where:
bonds (distance) C4'-P energy: -33.953
bonds (distance) P-C4' energy: -32.802
flat angles C4'-P-C4' energy: -38.840
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -43.104
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -499.789601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.789601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.642029 (E_RNA)
where:
Base-Base interactions energy: -354.460
where: short stacking energy: -144.703
Base-Backbone interact. energy: -0.115
local terms energy: -148.067093
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -31.081
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -16.961
tors. eta vs tors. theta energy: -43.826
Dist. restrs. and SS energy: 2.852 (S_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: 137
Temperature: 1.100000
Total energy: -514.571259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.571259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.307465 (E_RNA)
where:
Base-Base interactions energy: -347.681
where: short stacking energy: -135.781
Base-Backbone interact. energy: -0.135
local terms energy: -169.491599
where:
bonds (distance) C4'-P energy: -37.523
bonds (distance) P-C4' energy: -34.466
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -26.967
tors. eta vs tors. theta energy: -38.196
Dist. restrs. and SS energy: 2.736 (S_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: 137
Temperature: 1.150000
Total energy: -483.913405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.913405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.677979 (E_RNA)
where:
Base-Base interactions energy: -327.340
where: short stacking energy: -150.832
Base-Backbone interact. energy: -0.327
local terms energy: -158.011409
where:
bonds (distance) C4'-P energy: -28.066
bonds (distance) P-C4' energy: -32.532
flat angles C4'-P-C4' energy: -31.821
flat angles P-C4'-P energy: -19.200
tors. eta vs tors. theta energy: -46.392
Dist. restrs. and SS energy: 1.765 (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: 2
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -475.521857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.521857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.904165 (E_RNA)
where:
Base-Base interactions energy: -326.112
where: short stacking energy: -136.675
Base-Backbone interact. energy: -0.281
local terms energy: -151.511318
where:
bonds (distance) C4'-P energy: -22.100
bonds (distance) P-C4' energy: -37.277
flat angles C4'-P-C4' energy: -34.004
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -36.053
Dist. restrs. and SS energy: 2.382 (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: 7
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -405.742109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.742109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.662834 (E_RNA)
where:
Base-Base interactions energy: -271.215
where: short stacking energy: -94.905
Base-Backbone interact. energy: -0.602
local terms energy: -136.575462
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -23.689
flat angles C4'-P-C4' energy: -33.813
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -24.368
Dist. restrs. and SS energy: 1.921 (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: 5
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -341.245496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.245496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.884148 (E_RNA)
where:
Base-Base interactions energy: -218.687
where: short stacking energy: -103.228
Base-Backbone interact. energy: -0.248
local terms energy: -124.949213
where:
bonds (distance) C4'-P energy: -23.377
bonds (distance) P-C4' energy: -29.353
flat angles C4'-P-C4' energy: -23.108
flat angles P-C4'-P energy: -21.179
tors. eta vs tors. theta energy: -27.932
Dist. restrs. and SS energy: 2.639 (S_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: 137
Temperature: 1.350000
Total energy: -290.285819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.285819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.590955 (E_RNA)
where:
Base-Base interactions energy: -169.426
where: short stacking energy: -85.928
Base-Backbone interact. energy: 1.408
local terms energy: -125.573428
where:
bonds (distance) C4'-P energy: -30.758
bonds (distance) P-C4' energy: -25.980
flat angles C4'-P-C4' energy: -27.323
flat angles P-C4'-P energy: -15.965
tors. eta vs tors. theta energy: -25.548
Dist. restrs. and SS energy: 3.305 (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: 10
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -574.403445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.403445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.310220 (E_RNA)
where:
Base-Base interactions energy: -396.361
where: short stacking energy: -177.017
Base-Backbone interact. energy: -0.489
local terms energy: -179.459805
where:
bonds (distance) C4'-P energy: -30.461
bonds (distance) P-C4' energy: -30.692
flat angles C4'-P-C4' energy: -38.385
flat angles P-C4'-P energy: -25.817
tors. eta vs tors. theta energy: -54.105
Dist. restrs. and SS energy: 1.907 (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: 4
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -562.774604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.774604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.170042 (E_RNA)
where:
Base-Base interactions energy: -382.202
where: short stacking energy: -171.427
Base-Backbone interact. energy: -0.676
local terms energy: -182.292849
where:
bonds (distance) C4'-P energy: -36.855
bonds (distance) P-C4' energy: -28.204
flat angles C4'-P-C4' energy: -36.789
flat angles P-C4'-P energy: -22.921
tors. eta vs tors. theta energy: -57.524
Dist. restrs. and SS energy: 2.395 (S_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: 138
Temperature: 1.000000
Total energy: -549.146655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.146655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.847589 (E_RNA)
where:
Base-Base interactions energy: -387.859
where: short stacking energy: -144.322
Base-Backbone interact. energy: 0.220
local terms energy: -163.209250
where:
bonds (distance) C4'-P energy: -33.606
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -37.107
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -39.180
Dist. restrs. and SS energy: 1.701 (S_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: 138
Temperature: 1.050000
Total energy: -509.168191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.168191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.948203 (E_RNA)
where:
Base-Base interactions energy: -334.553
where: short stacking energy: -146.206
Base-Backbone interact. energy: -0.534
local terms energy: -176.861057
where:
bonds (distance) C4'-P energy: -34.482
bonds (distance) P-C4' energy: -35.896
flat angles C4'-P-C4' energy: -29.981
flat angles P-C4'-P energy: -28.797
tors. eta vs tors. theta energy: -47.705
Dist. restrs. and SS energy: 2.780 (S_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: 138
Temperature: 1.100000
Total energy: -491.776733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.776733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.401210 (E_RNA)
where:
Base-Base interactions energy: -328.771
where: short stacking energy: -136.210
Base-Backbone interact. energy: 2.039
local terms energy: -166.668678
where:
bonds (distance) C4'-P energy: -31.378
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -37.726
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -45.857
Dist. restrs. and SS energy: 1.624 (S_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: 138
Temperature: 1.150000
Total energy: -504.753127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.753127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.736650 (E_RNA)
where:
Base-Base interactions energy: -337.167
where: short stacking energy: -156.454
Base-Backbone interact. energy: -0.213
local terms energy: -169.356354
where:
bonds (distance) C4'-P energy: -19.376
bonds (distance) P-C4' energy: -34.319
flat angles C4'-P-C4' energy: -36.805
flat angles P-C4'-P energy: -25.336
tors. eta vs tors. theta energy: -53.521
Dist. restrs. and SS energy: 1.984 (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: 2
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -468.724989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.724989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.197697 (E_RNA)
where:
Base-Base interactions energy: -308.408
where: short stacking energy: -142.769
Base-Backbone interact. energy: -1.117
local terms energy: -160.671853
where:
bonds (distance) C4'-P energy: -28.950
bonds (distance) P-C4' energy: -38.055
flat angles C4'-P-C4' energy: -35.257
flat angles P-C4'-P energy: -17.173
tors. eta vs tors. theta energy: -41.236
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -358.507275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.507275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.414321 (E_RNA)
where:
Base-Base interactions energy: -232.405
where: short stacking energy: -93.854
Base-Backbone interact. energy: -0.660
local terms energy: -128.349275
where:
bonds (distance) C4'-P energy: -28.354
bonds (distance) P-C4' energy: -33.732
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -15.221
tors. eta vs tors. theta energy: -19.722
Dist. restrs. and SS energy: 2.907 (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: 138
Temperature: 1.300000
Total energy: -342.510640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.510640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.495779 (E_RNA)
where:
Base-Base interactions energy: -219.173
where: short stacking energy: -94.037
Base-Backbone interact. energy: -0.369
local terms energy: -125.953118
where:
bonds (distance) C4'-P energy: -24.964
bonds (distance) P-C4' energy: -26.451
flat angles C4'-P-C4' energy: -32.518
flat angles P-C4'-P energy: -17.759
tors. eta vs tors. theta energy: -24.261
Dist. restrs. and SS energy: 2.985 (S_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: 138
Temperature: 1.350000
Total energy: -275.075573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.075573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.618206 (E_RNA)
where:
Base-Base interactions energy: -167.265
where: short stacking energy: -85.692
Base-Backbone interact. energy: -0.469
local terms energy: -109.884126
where:
bonds (distance) C4'-P energy: -22.343
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -18.191
flat angles P-C4'-P energy: -18.811
tors. eta vs tors. theta energy: -20.985
Dist. restrs. and SS energy: 2.543 (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: 139
Temperature: 0.900000
Total energy: -576.179164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.179164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.423629 (E_RNA)
where:
Base-Base interactions energy: -405.071
where: short stacking energy: -170.498
Base-Backbone interact. energy: -0.149
local terms energy: -173.203567
where:
bonds (distance) C4'-P energy: -31.671
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -36.222
flat angles P-C4'-P energy: -23.325
tors. eta vs tors. theta energy: -52.532
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -556.593727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.593727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.977830 (E_RNA)
where:
Base-Base interactions energy: -377.825
where: short stacking energy: -168.206
Base-Backbone interact. energy: -1.442
local terms energy: -179.711521
where:
bonds (distance) C4'-P energy: -35.393
bonds (distance) P-C4' energy: -31.065
flat angles C4'-P-C4' energy: -38.378
flat angles P-C4'-P energy: -20.517
tors. eta vs tors. theta energy: -54.359
Dist. restrs. and SS energy: 2.384 (S_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: 139
Temperature: 1.000000
Total energy: -536.236190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.236190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.576786 (E_RNA)
where:
Base-Base interactions energy: -379.239
where: short stacking energy: -143.466
Base-Backbone interact. energy: -0.781
local terms energy: -157.556802
where:
bonds (distance) C4'-P energy: -35.193
bonds (distance) P-C4' energy: -33.780
flat angles C4'-P-C4' energy: -25.576
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -39.939
Dist. restrs. and SS energy: 1.341 (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: 9
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -506.749324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.749324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.037233 (E_RNA)
where:
Base-Base interactions energy: -343.750
where: short stacking energy: -132.747
Base-Backbone interact. energy: -0.045
local terms energy: -166.169218
where:
bonds (distance) C4'-P energy: -32.915
bonds (distance) P-C4' energy: -31.719
flat angles C4'-P-C4' energy: -35.237
flat angles P-C4'-P energy: -21.022
tors. eta vs tors. theta energy: -45.276
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -499.832610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.832610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.229919 (E_RNA)
where:
Base-Base interactions energy: -346.610
where: short stacking energy: -136.764
Base-Backbone interact. energy: -0.440
local terms energy: -155.179394
where:
bonds (distance) C4'-P energy: -35.114
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -27.491
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -38.335
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -492.800781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.800781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.630730 (E_RNA)
where:
Base-Base interactions energy: -340.641
where: short stacking energy: -154.672
Base-Backbone interact. energy: -0.008
local terms energy: -154.981963
where:
bonds (distance) C4'-P energy: -24.956
bonds (distance) P-C4' energy: -26.846
flat angles C4'-P-C4' energy: -26.797
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -52.989
Dist. restrs. and SS energy: 2.830 (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: 2
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -465.502235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.502235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.047225 (E_RNA)
where:
Base-Base interactions energy: -317.371
where: short stacking energy: -143.552
Base-Backbone interact. energy: -0.365
local terms energy: -150.311461
where:
bonds (distance) C4'-P energy: -15.220
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -26.200
tors. eta vs tors. theta energy: -44.443
Dist. restrs. and SS energy: 2.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -380.351146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.351146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.565471 (E_RNA)
where:
Base-Base interactions energy: -252.592
where: short stacking energy: -93.536
Base-Backbone interact. energy: -0.129
local terms energy: -129.844724
where:
bonds (distance) C4'-P energy: -31.150
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -14.769
tors. eta vs tors. theta energy: -25.759
Dist. restrs. and SS energy: 2.214 (S_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: 139
Temperature: 1.300000
Total energy: -351.089380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.089380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.826525 (E_RNA)
where:
Base-Base interactions energy: -221.413
where: short stacking energy: -98.424
Base-Backbone interact. energy: -0.642
local terms energy: -131.771180
where:
bonds (distance) C4'-P energy: -28.571
bonds (distance) P-C4' energy: -30.413
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -18.526
tors. eta vs tors. theta energy: -25.380
Dist. restrs. and SS energy: 2.737 (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: 8
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -260.097083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.097083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.927461 (E_RNA)
where:
Base-Base interactions energy: -162.388
where: short stacking energy: -73.340
Base-Backbone interact. energy: 1.267
local terms energy: -101.806594
where:
bonds (distance) C4'-P energy: -27.088
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -24.686
flat angles P-C4'-P energy: -15.151
tors. eta vs tors. theta energy: -5.089
Dist. restrs. and SS energy: 2.830 (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: 10
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -566.014763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.014763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.412208 (E_RNA)
where:
Base-Base interactions energy: -389.456
where: short stacking energy: -168.903
Base-Backbone interact. energy: -0.357
local terms energy: -178.599635
where:
bonds (distance) C4'-P energy: -33.407
bonds (distance) P-C4' energy: -33.570
flat angles C4'-P-C4' energy: -36.153
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -52.594
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -555.019485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.019485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.150073 (E_RNA)
where:
Base-Base interactions energy: -372.986
where: short stacking energy: -161.329
Base-Backbone interact. energy: -0.463
local terms energy: -183.701246
where:
bonds (distance) C4'-P energy: -38.615
bonds (distance) P-C4' energy: -31.943
flat angles C4'-P-C4' energy: -34.986
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -55.481
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -506.602020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.602020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.933681 (E_RNA)
where:
Base-Base interactions energy: -347.951
where: short stacking energy: -150.842
Base-Backbone interact. energy: -0.349
local terms energy: -160.633848
where:
bonds (distance) C4'-P energy: -26.766
bonds (distance) P-C4' energy: -33.399
flat angles C4'-P-C4' energy: -34.995
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -41.789
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -524.700556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.700556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.213641 (E_RNA)
where:
Base-Base interactions energy: -365.755
where: short stacking energy: -141.763
Base-Backbone interact. energy: -0.462
local terms energy: -159.996633
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -36.355
flat angles C4'-P-C4' energy: -33.989
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -42.016
Dist. restrs. and SS energy: 1.513 (S_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: 140
Temperature: 1.100000
Total energy: -510.828808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.828808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.344741 (E_RNA)
where:
Base-Base interactions energy: -349.166
where: short stacking energy: -154.342
Base-Backbone interact. energy: -0.503
local terms energy: -163.675258
where:
bonds (distance) C4'-P energy: -30.401
bonds (distance) P-C4' energy: -30.802
flat angles C4'-P-C4' energy: -34.924
flat angles P-C4'-P energy: -20.048
tors. eta vs tors. theta energy: -47.500
Dist. restrs. and SS energy: 2.516 (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: 6
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -478.997212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.997212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.018569 (E_RNA)
where:
Base-Base interactions energy: -333.126
where: short stacking energy: -136.385
Base-Backbone interact. energy: -0.557
local terms energy: -147.335425
where:
bonds (distance) C4'-P energy: -29.635
bonds (distance) P-C4' energy: -26.051
flat angles C4'-P-C4' energy: -28.922
flat angles P-C4'-P energy: -24.393
tors. eta vs tors. theta energy: -38.335
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -470.111165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.111165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.793287 (E_RNA)
where:
Base-Base interactions energy: -321.653
where: short stacking energy: -124.856
Base-Backbone interact. energy: 3.003
local terms energy: -153.143064
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -37.253
flat angles C4'-P-C4' energy: -30.060
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -37.770
Dist. restrs. and SS energy: 1.682 (S_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: 140
Temperature: 1.250000
Total energy: -374.453086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.453086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.580935 (E_RNA)
where:
Base-Base interactions energy: -245.081
where: short stacking energy: -96.675
Base-Backbone interact. energy: -1.233
local terms energy: -131.267440
where:
bonds (distance) C4'-P energy: -30.009
bonds (distance) P-C4' energy: -41.732
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -5.265
tors. eta vs tors. theta energy: -23.806
Dist. restrs. and SS energy: 3.128 (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: 8
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -292.762551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.762551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.738920 (E_RNA)
where:
Base-Base interactions energy: -177.084
where: short stacking energy: -86.114
Base-Backbone interact. energy: -0.981
local terms energy: -117.673843
where:
bonds (distance) C4'-P energy: -27.094
bonds (distance) P-C4' energy: -29.875
flat angles C4'-P-C4' energy: -23.882
flat angles P-C4'-P energy: -15.960
tors. eta vs tors. theta energy: -20.862
Dist. restrs. and SS energy: 2.976 (S_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: 140
Temperature: 1.350000
Total energy: -344.027543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.027543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.583139 (E_RNA)
where:
Base-Base interactions energy: -220.381
where: short stacking energy: -98.509
Base-Backbone interact. energy: -0.690
local terms energy: -125.554257
where:
bonds (distance) C4'-P energy: -28.236
bonds (distance) P-C4' energy: -32.529
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -12.292
tors. eta vs tors. theta energy: -20.805
Dist. restrs. and SS energy: 2.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -577.380125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.380125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.156411 (E_RNA)
where:
Base-Base interactions energy: -395.114
where: short stacking energy: -173.671
Base-Backbone interact. energy: -0.711
local terms energy: -183.555901
where:
bonds (distance) C4'-P energy: -28.066
bonds (distance) P-C4' energy: -37.551
flat angles C4'-P-C4' energy: -36.489
flat angles P-C4'-P energy: -29.145
tors. eta vs tors. theta energy: -52.306
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -562.906176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.906176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.826994 (E_RNA)
where:
Base-Base interactions energy: -379.510
where: short stacking energy: -174.259
Base-Backbone interact. energy: -0.616
local terms energy: -185.701229
where:
bonds (distance) C4'-P energy: -35.928
bonds (distance) P-C4' energy: -27.099
flat angles C4'-P-C4' energy: -40.909
flat angles P-C4'-P energy: -31.617
tors. eta vs tors. theta energy: -50.148
Dist. restrs. and SS energy: 2.921 (S_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: 141
Temperature: 1.000000
Total energy: -526.006703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.006703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.770147 (E_RNA)
where:
Base-Base interactions energy: -355.834
where: short stacking energy: -158.724
Base-Backbone interact. energy: -0.798
local terms energy: -172.138475
where:
bonds (distance) C4'-P energy: -31.952
bonds (distance) P-C4' energy: -37.093
flat angles C4'-P-C4' energy: -34.234
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 2.763 (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: 1
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -530.399960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.399960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.643621 (E_RNA)
where:
Base-Base interactions energy: -356.404
where: short stacking energy: -158.911
Base-Backbone interact. energy: 0.307
local terms energy: -179.087802
where:
bonds (distance) C4'-P energy: -33.215
bonds (distance) P-C4' energy: -35.620
flat angles C4'-P-C4' energy: -43.404
flat angles P-C4'-P energy: -17.889
tors. eta vs tors. theta energy: -48.959
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.541 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -533.167261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.167261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.806841 (E_RNA)
where:
Base-Base interactions energy: -373.934
where: short stacking energy: -149.153
Base-Backbone interact. energy: -1.519
local terms energy: -159.354314
where:
bonds (distance) C4'-P energy: -25.787
bonds (distance) P-C4' energy: -38.430
flat angles C4'-P-C4' energy: -34.496
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -40.422
Dist. restrs. and SS energy: 1.640 (S_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: -478.154348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.154348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.881306 (E_RNA)
where:
Base-Base interactions energy: -322.209
where: short stacking energy: -132.705
Base-Backbone interact. energy: 1.332
local terms energy: -159.004134
where:
bonds (distance) C4'-P energy: -29.653
bonds (distance) P-C4' energy: -34.120
flat angles C4'-P-C4' energy: -36.167
flat angles P-C4'-P energy: -18.796
tors. eta vs tors. theta energy: -40.269
Dist. restrs. and SS energy: 1.727 (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: 6
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -458.662858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.662858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.114322 (E_RNA)
where:
Base-Base interactions energy: -303.034
where: short stacking energy: -126.000
Base-Backbone interact. energy: -0.204
local terms energy: -157.876154
where:
bonds (distance) C4'-P energy: -29.024
bonds (distance) P-C4' energy: -38.635
flat angles C4'-P-C4' energy: -33.666
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -35.754
Dist. restrs. and SS energy: 2.451 (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: 7
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -382.466294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.466294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.534309 (E_RNA)
where:
Base-Base interactions energy: -247.128
where: short stacking energy: -100.039
Base-Backbone interact. energy: 0.433
local terms energy: -139.370799
where:
bonds (distance) C4'-P energy: -25.282
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -32.252
flat angles P-C4'-P energy: -30.787
tors. eta vs tors. theta energy: -23.604
Dist. restrs. and SS energy: 3.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -274.886133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.886133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.156755 (E_RNA)
where:
Base-Base interactions energy: -165.313
where: short stacking energy: -79.901
Base-Backbone interact. energy: -1.166
local terms energy: -110.677948
where:
bonds (distance) C4'-P energy: -31.305
bonds (distance) P-C4' energy: -30.374
flat angles C4'-P-C4' energy: -24.146
flat angles P-C4'-P energy: -12.585
tors. eta vs tors. theta energy: -12.267
Dist. restrs. and SS energy: 2.271 (S_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: 141
Temperature: 1.350000
Total energy: -343.064175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.064175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.672149 (E_RNA)
where:
Base-Base interactions energy: -221.064
where: short stacking energy: -102.327
Base-Backbone interact. energy: 0.114
local terms energy: -124.106117
where:
bonds (distance) C4'-P energy: -37.212
bonds (distance) P-C4' energy: -20.580
flat angles C4'-P-C4' energy: -20.703
flat angles P-C4'-P energy: -19.097
tors. eta vs tors. theta energy: -26.514
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -565.504449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.504449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.615834 (E_RNA)
where:
Base-Base interactions energy: -373.111
where: short stacking energy: -171.488
Base-Backbone interact. energy: -0.597
local terms energy: -193.907219
where:
bonds (distance) C4'-P energy: -34.325
bonds (distance) P-C4' energy: -34.880
flat angles C4'-P-C4' energy: -40.353
flat angles P-C4'-P energy: -27.523
tors. eta vs tors. theta energy: -56.826
Dist. restrs. and SS energy: 2.111 (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: 10
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -570.061311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.061311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.641586 (E_RNA)
where:
Base-Base interactions energy: -375.919
where: short stacking energy: -170.699
Base-Backbone interact. energy: -0.591
local terms energy: -195.728689
where:
bonds (distance) C4'-P energy: -31.374
bonds (distance) P-C4' energy: -33.523
flat angles C4'-P-C4' energy: -41.012
flat angles P-C4'-P energy: -31.524
tors. eta vs tors. theta energy: -58.295
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -553.013169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.013169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.825276 (E_RNA)
where:
Base-Base interactions energy: -372.984
where: short stacking energy: -175.497
Base-Backbone interact. energy: -0.837
local terms energy: -182.811933
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -35.668
flat angles C4'-P-C4' energy: -40.454
flat angles P-C4'-P energy: -27.409
tors. eta vs tors. theta energy: -51.237
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -499.207246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.207246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.403172 (E_RNA)
where:
Base-Base interactions energy: -340.083
where: short stacking energy: -149.132
Base-Backbone interact. energy: 0.379
local terms energy: -161.699318
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -33.252
flat angles C4'-P-C4' energy: -34.821
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -43.157
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -484.540283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.540283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.665973 (E_RNA)
where:
Base-Base interactions energy: -338.269
where: short stacking energy: -133.440
Base-Backbone interact. energy: -0.579
local terms energy: -147.817410
where:
bonds (distance) C4'-P energy: -32.703
bonds (distance) P-C4' energy: -31.205
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -16.153
tors. eta vs tors. theta energy: -36.746
Dist. restrs. and SS energy: 2.126 (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: 142
Temperature: 1.150000
Total energy: -475.636996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.636996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.933270 (E_RNA)
where:
Base-Base interactions energy: -305.290
where: short stacking energy: -136.331
Base-Backbone interact. energy: -0.132
local terms energy: -172.511668
where:
bonds (distance) C4'-P energy: -32.834
bonds (distance) P-C4' energy: -34.811
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -26.789
tors. eta vs tors. theta energy: -43.390
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -466.888004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.888004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.199198 (E_RNA)
where:
Base-Base interactions energy: -309.519
where: short stacking energy: -120.337
Base-Backbone interact. energy: -0.754
local terms energy: -158.925800
where:
bonds (distance) C4'-P energy: -31.935
bonds (distance) P-C4' energy: -35.349
flat angles C4'-P-C4' energy: -35.655
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -33.993
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -387.402184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.402184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.565888 (E_RNA)
where:
Base-Base interactions energy: -262.985
where: short stacking energy: -115.125
Base-Backbone interact. energy: 0.911
local terms energy: -128.491135
where:
bonds (distance) C4'-P energy: -20.855
bonds (distance) P-C4' energy: -35.083
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -18.333
tors. eta vs tors. theta energy: -23.248
Dist. restrs. and SS energy: 3.164 (S_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: 142
Temperature: 1.300000
Total energy: -355.953838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.953838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.111958 (E_RNA)
where:
Base-Base interactions energy: -234.167
where: short stacking energy: -103.087
Base-Backbone interact. energy: -0.508
local terms energy: -124.437258
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -37.357
flat angles C4'-P-C4' energy: -18.658
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -25.860
Dist. restrs. and SS energy: 3.158 (S_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: 142
Temperature: 1.350000
Total energy: -274.646729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.646729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.028691 (E_RNA)
where:
Base-Base interactions energy: -153.603
where: short stacking energy: -69.015
Base-Backbone interact. energy: -0.890
local terms energy: -122.536547
where:
bonds (distance) C4'-P energy: -33.335
bonds (distance) P-C4' energy: -31.377
flat angles C4'-P-C4' energy: -21.773
flat angles P-C4'-P energy: -24.077
tors. eta vs tors. theta energy: -11.974
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -588.167456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.167456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.553175 (E_RNA)
where:
Base-Base interactions energy: -403.299
where: short stacking energy: -180.304
Base-Backbone interact. energy: -0.037
local terms energy: -186.217464
where:
bonds (distance) C4'-P energy: -33.679
bonds (distance) P-C4' energy: -31.843
flat angles C4'-P-C4' energy: -37.149
flat angles P-C4'-P energy: -25.923
tors. eta vs tors. theta energy: -57.623
Dist. restrs. and SS energy: 1.386 (S_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: -568.884189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.884189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.568747 (E_RNA)
where:
Base-Base interactions energy: -386.105
where: short stacking energy: -171.779
Base-Backbone interact. energy: -0.012
local terms energy: -184.451704
where:
bonds (distance) C4'-P energy: -35.646
bonds (distance) P-C4' energy: -33.349
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -29.686
tors. eta vs tors. theta energy: -54.065
Dist. restrs. and SS energy: 1.685 (S_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: 143
Temperature: 1.000000
Total energy: -554.979087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.979087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.535750 (E_RNA)
where:
Base-Base interactions energy: -379.374
where: short stacking energy: -172.412
Base-Backbone interact. energy: -0.086
local terms energy: -178.149047
where:
bonds (distance) C4'-P energy: -32.359
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -40.701
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -53.592
Dist. restrs. and SS energy: 2.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -492.633879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.633879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.399042 (E_RNA)
where:
Base-Base interactions energy: -334.321
where: short stacking energy: -118.480
Base-Backbone interact. energy: -0.570
local terms energy: -160.507742
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -28.792
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -30.617
tors. eta vs tors. theta energy: -36.224
Dist. restrs. and SS energy: 2.765 (S_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: 143
Temperature: 1.100000
Total energy: -468.051139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.051139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.750063 (E_RNA)
where:
Base-Base interactions energy: -309.453
where: short stacking energy: -120.525
Base-Backbone interact. energy: 0.676
local terms energy: -162.972954
where:
bonds (distance) C4'-P energy: -28.995
bonds (distance) P-C4' energy: -35.625
flat angles C4'-P-C4' energy: -38.698
flat angles P-C4'-P energy: -24.830
tors. eta vs tors. theta energy: -34.825
Dist. restrs. and SS energy: 3.699 (S_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: 143
Temperature: 1.150000
Total energy: -470.676229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.676229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.620212 (E_RNA)
where:
Base-Base interactions energy: -325.826
where: short stacking energy: -126.655
Base-Backbone interact. energy: -0.330
local terms energy: -146.983370
where:
bonds (distance) C4'-P energy: -22.844
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -40.131
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -474.439081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.439081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.242176 (E_RNA)
where:
Base-Base interactions energy: -308.443
where: short stacking energy: -130.956
Base-Backbone interact. energy: 0.120
local terms energy: -168.918691
where:
bonds (distance) C4'-P energy: -36.119
bonds (distance) P-C4' energy: -33.835
flat angles C4'-P-C4' energy: -38.065
flat angles P-C4'-P energy: -17.161
tors. eta vs tors. theta energy: -43.739
Dist. restrs. and SS energy: 2.803 (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: 7
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -397.719804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.719804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.302006 (E_RNA)
where:
Base-Base interactions energy: -273.525
where: short stacking energy: -120.647
Base-Backbone interact. energy: -0.810
local terms energy: -125.966935
where:
bonds (distance) C4'-P energy: -22.047
bonds (distance) P-C4' energy: -23.925
flat angles C4'-P-C4' energy: -34.009
flat angles P-C4'-P energy: -14.870
tors. eta vs tors. theta energy: -31.116
Dist. restrs. and SS energy: 2.582 (S_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: 143
Temperature: 1.300000
Total energy: -374.143876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.143876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.900969 (E_RNA)
where:
Base-Base interactions energy: -239.232
where: short stacking energy: -113.463
Base-Backbone interact. energy: -0.086
local terms energy: -136.583032
where:
bonds (distance) C4'-P energy: -29.184
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -32.464
Dist. restrs. and SS energy: 1.757 (S_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: 143
Temperature: 1.350000
Total energy: -281.973818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.973818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.716667 (E_RNA)
where:
Base-Base interactions energy: -165.543
where: short stacking energy: -79.198
Base-Backbone interact. energy: -2.684
local terms energy: -117.489781
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -28.577
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: -15.690
Dist. restrs. and SS energy: 3.743 (S_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: 144
Temperature: 0.900000
Total energy: -576.721825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.721825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.167085 (E_RNA)
where:
Base-Base interactions energy: -399.982
where: short stacking energy: -176.929
Base-Backbone interact. energy: -0.018
local terms energy: -178.166657
where:
bonds (distance) C4'-P energy: -34.065
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -35.623
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -53.485
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -556.243952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.243952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.551656 (E_RNA)
where:
Base-Base interactions energy: -365.777
where: short stacking energy: -148.040
Base-Backbone interact. energy: -0.945
local terms energy: -191.829488
where:
bonds (distance) C4'-P energy: -40.329
bonds (distance) P-C4' energy: -33.297
flat angles C4'-P-C4' energy: -36.333
flat angles P-C4'-P energy: -29.313
tors. eta vs tors. theta energy: -52.558
Dist. restrs. and SS energy: 2.308 (S_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: 144
Temperature: 1.000000
Total energy: -542.820543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.820543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.589742 (E_RNA)
where:
Base-Base interactions energy: -369.072
where: short stacking energy: -145.955
Base-Backbone interact. energy: -0.127
local terms energy: -175.596713
where:
bonds (distance) C4'-P energy: -32.268
bonds (distance) P-C4' energy: -39.245
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -24.148
tors. eta vs tors. theta energy: -49.833
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -515.220496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.220496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.548147 (E_RNA)
where:
Base-Base interactions energy: -351.880
where: short stacking energy: -147.675
Base-Backbone interact. energy: -0.497
local terms energy: -165.171360
where:
bonds (distance) C4'-P energy: -30.426
bonds (distance) P-C4' energy: -35.718
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -43.234
Dist. restrs. and SS energy: 2.328 (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: 9
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -487.275853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.275853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.612544 (E_RNA)
where:
Base-Base interactions energy: -331.340
where: short stacking energy: -134.069
Base-Backbone interact. energy: -0.009
local terms energy: -157.386440
where:
bonds (distance) C4'-P energy: -35.857
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -23.162
tors. eta vs tors. theta energy: -39.371
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -483.991786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.991786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.327842 (E_RNA)
where:
Base-Base interactions energy: -331.281
where: short stacking energy: -142.998
Base-Backbone interact. energy: -1.068
local terms energy: -155.229884
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -34.497
flat angles C4'-P-C4' energy: -36.261
flat angles P-C4'-P energy: -17.450
tors. eta vs tors. theta energy: -39.989
Dist. restrs. and SS energy: 3.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -465.883681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.883681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.807456 (E_RNA)
where:
Base-Base interactions energy: -310.116
where: short stacking energy: -134.705
Base-Backbone interact. energy: 0.396
local terms energy: -159.713800
where:
bonds (distance) C4'-P energy: -34.293
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -27.629
flat angles P-C4'-P energy: -19.545
tors. eta vs tors. theta energy: -46.606
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -389.321557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.321557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.864622 (E_RNA)
where:
Base-Base interactions energy: -235.771
where: short stacking energy: -89.048
Base-Backbone interact. energy: -0.756
local terms energy: -154.338362
where:
bonds (distance) C4'-P energy: -35.758
bonds (distance) P-C4' energy: -31.047
flat angles C4'-P-C4' energy: -29.126
flat angles P-C4'-P energy: -27.067
tors. eta vs tors. theta energy: -31.341
Dist. restrs. and SS energy: 1.543 (S_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: 144
Temperature: 1.300000
Total energy: -376.264232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.264232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.744207 (E_RNA)
where:
Base-Base interactions energy: -237.897
where: short stacking energy: -108.391
Base-Backbone interact. energy: 0.209
local terms energy: -142.397320
where:
bonds (distance) C4'-P energy: -30.109
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -21.212
tors. eta vs tors. theta energy: -29.003
Dist. restrs. and SS energy: 3.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -281.549004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.549004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.492323 (E_RNA)
where:
Base-Base interactions energy: -164.098
where: short stacking energy: -75.196
Base-Backbone interact. energy: -1.036
local terms energy: -119.358579
where:
bonds (distance) C4'-P energy: -31.521
bonds (distance) P-C4' energy: -33.656
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -11.878
tors. eta vs tors. theta energy: -15.130
Dist. restrs. and SS energy: 2.943 (S_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: 145
Temperature: 0.900000
Total energy: -574.660265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.660265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.214115 (E_RNA)
where:
Base-Base interactions energy: -384.007
where: short stacking energy: -176.098
Base-Backbone interact. energy: -0.004
local terms energy: -195.693346
where:
bonds (distance) C4'-P energy: -33.680
bonds (distance) P-C4' energy: -33.952
flat angles C4'-P-C4' energy: -42.147
flat angles P-C4'-P energy: -25.089
tors. eta vs tors. theta energy: -60.826
Dist. restrs. and SS energy: 2.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -551.616199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.616199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.844920 (E_RNA)
where:
Base-Base interactions energy: -382.042
where: short stacking energy: -160.327
Base-Backbone interact. energy: -0.497
local terms energy: -170.439833
where:
bonds (distance) C4'-P energy: -24.451
bonds (distance) P-C4' energy: -31.643
flat angles C4'-P-C4' energy: -39.712
flat angles P-C4'-P energy: -28.952
tors. eta vs tors. theta energy: -45.682
Dist. restrs. and SS energy: 1.229 (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: 4
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -559.663477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.663477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.685436 (E_RNA)
where:
Base-Base interactions energy: -386.744
where: short stacking energy: -164.877
Base-Backbone interact. energy: -0.917
local terms energy: -175.024815
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -33.885
flat angles C4'-P-C4' energy: -36.924
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -52.548
Dist. restrs. and SS energy: 3.022 (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: 9
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -485.171269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.171269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.721369 (E_RNA)
where:
Base-Base interactions energy: -335.844
where: short stacking energy: -129.735
Base-Backbone interact. energy: -0.181
local terms energy: -151.696710
where:
bonds (distance) C4'-P energy: -20.832
bonds (distance) P-C4' energy: -30.031
flat angles C4'-P-C4' energy: -38.955
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -36.840
Dist. restrs. and SS energy: 2.550 (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: 3
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -508.239975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.239975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.937501 (E_RNA)
where:
Base-Base interactions energy: -351.937
where: short stacking energy: -150.102
Base-Backbone interact. energy: -1.251
local terms energy: -156.749334
where:
bonds (distance) C4'-P energy: -29.700
bonds (distance) P-C4' energy: -33.591
flat angles C4'-P-C4' energy: -34.427
flat angles P-C4'-P energy: -15.140
tors. eta vs tors. theta energy: -43.891
Dist. restrs. and SS energy: 1.698 (S_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: -458.083008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.083008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.116593 (E_RNA)
where:
Base-Base interactions energy: -304.557
where: short stacking energy: -127.433
Base-Backbone interact. energy: -0.098
local terms energy: -156.921087
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -33.186
flat angles C4'-P-C4' energy: -31.692
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -40.198
Dist. restrs. and SS energy: 3.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -431.669147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.669147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.419252 (E_RNA)
where:
Base-Base interactions energy: -285.297
where: short stacking energy: -125.563
Base-Backbone interact. energy: -0.988
local terms energy: -149.330981
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -31.562
flat angles C4'-P-C4' energy: -36.610
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -32.174
Dist. restrs. and SS energy: 2.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -377.000184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.000184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.884966 (E_RNA)
where:
Base-Base interactions energy: -249.382
where: short stacking energy: -120.058
Base-Backbone interact. energy: -0.034
local terms energy: -129.468599
where:
bonds (distance) C4'-P energy: -27.032
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -26.052
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -26.220
Dist. restrs. and SS energy: 1.885 (S_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: 145
Temperature: 1.300000
Total energy: -340.762450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.762450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.088806 (E_RNA)
where:
Base-Base interactions energy: -216.457
where: short stacking energy: -94.254
Base-Backbone interact. energy: -0.892
local terms energy: -124.740036
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -24.179
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -19.499
tors. eta vs tors. theta energy: -25.174
Dist. restrs. and SS energy: 1.326 (S_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: 145
Temperature: 1.350000
Total energy: -295.830501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.830501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.484688 (E_RNA)
where:
Base-Base interactions energy: -186.183
where: short stacking energy: -88.703
Base-Backbone interact. energy: -0.598
local terms energy: -112.702963
where:
bonds (distance) C4'-P energy: -31.561
bonds (distance) P-C4' energy: -32.395
flat angles C4'-P-C4' energy: -24.359
flat angles P-C4'-P energy: -12.635
tors. eta vs tors. theta energy: -11.753
Dist. restrs. and SS energy: 3.654 (S_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: 146
Temperature: 0.900000
Total energy: -568.807814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.807814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.158467 (E_RNA)
where:
Base-Base interactions energy: -394.162
where: short stacking energy: -165.685
Base-Backbone interact. energy: -0.220
local terms energy: -177.709832
where:
bonds (distance) C4'-P energy: -35.144
bonds (distance) P-C4' energy: -33.274
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -27.634
tors. eta vs tors. theta energy: -49.219
Dist. restrs. and SS energy: 2.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -556.795913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.795913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.563023 (E_RNA)
where:
Base-Base interactions energy: -380.268
where: short stacking energy: -161.092
Base-Backbone interact. energy: -0.215
local terms energy: -178.080583
where:
bonds (distance) C4'-P energy: -36.267
bonds (distance) P-C4' energy: -25.981
flat angles C4'-P-C4' energy: -38.996
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -52.509
Dist. restrs. and SS energy: 1.767 (S_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: 146
Temperature: 1.000000
Total energy: -496.995571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.995571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.801490 (E_RNA)
where:
Base-Base interactions energy: -343.687
where: short stacking energy: -145.213
Base-Backbone interact. energy: -0.249
local terms energy: -156.865517
where:
bonds (distance) C4'-P energy: -34.946
bonds (distance) P-C4' energy: -25.993
flat angles C4'-P-C4' energy: -35.403
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -40.532
Dist. restrs. and SS energy: 3.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -514.129857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.129857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.999609 (E_RNA)
where:
Base-Base interactions energy: -354.736
where: short stacking energy: -156.587
Base-Backbone interact. energy: 2.345
local terms energy: -163.608240
where:
bonds (distance) C4'-P energy: -34.022
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -17.808
tors. eta vs tors. theta energy: -48.962
Dist. restrs. and SS energy: 1.870 (S_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: 146
Temperature: 1.100000
Total energy: -498.825971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.825971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.369786 (E_RNA)
where:
Base-Base interactions energy: -346.062
where: short stacking energy: -155.517
Base-Backbone interact. energy: 0.103
local terms energy: -155.410303
where:
bonds (distance) C4'-P energy: -19.880
bonds (distance) P-C4' energy: -34.798
flat angles C4'-P-C4' energy: -31.970
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -43.683
Dist. restrs. and SS energy: 2.544 (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: 3
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -472.599777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.599777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.463997 (E_RNA)
where:
Base-Base interactions energy: -331.354
where: short stacking energy: -137.544
Base-Backbone interact. energy: -0.603
local terms energy: -142.506639
where:
bonds (distance) C4'-P energy: -28.991
bonds (distance) P-C4' energy: -24.751
flat angles C4'-P-C4' energy: -27.905
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -39.503
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -455.159051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.159051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.715309 (E_RNA)
where:
Base-Base interactions energy: -313.161
where: short stacking energy: -130.021
Base-Backbone interact. energy: -0.283
local terms energy: -144.270502
where:
bonds (distance) C4'-P energy: -22.701
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -22.306
tors. eta vs tors. theta energy: -37.656
Dist. restrs. and SS energy: 2.556 (S_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: 146
Temperature: 1.250000
Total energy: -394.804783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.804783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.798267 (E_RNA)
where:
Base-Base interactions energy: -247.922
where: short stacking energy: -115.588
Base-Backbone interact. energy: -0.242
local terms energy: -149.634590
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -32.713
flat angles C4'-P-C4' energy: -30.219
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -34.556
Dist. restrs. and SS energy: 2.993 (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: 8
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -294.167568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.167568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.853982 (E_RNA)
where:
Base-Base interactions energy: -179.486
where: short stacking energy: -69.459
Base-Backbone interact. energy: -0.878
local terms energy: -115.489817
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -25.266
flat angles P-C4'-P energy: -19.131
tors. eta vs tors. theta energy: -19.177
Dist. restrs. and SS energy: 1.686 (S_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: 146
Temperature: 1.350000
Total energy: -293.666012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.666012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.520710 (E_RNA)
where:
Base-Base interactions energy: -189.172
where: short stacking energy: -87.895
Base-Backbone interact. energy: -0.675
local terms energy: -105.674054
where:
bonds (distance) C4'-P energy: -25.654
bonds (distance) P-C4' energy: -24.023
flat angles C4'-P-C4' energy: -29.726
flat angles P-C4'-P energy: -8.159
tors. eta vs tors. theta energy: -18.112
Dist. restrs. and SS energy: 1.855 (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: 147
Temperature: 0.900000
Total energy: -580.640541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.640541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.774489 (E_RNA)
where:
Base-Base interactions energy: -394.857
where: short stacking energy: -175.362
Base-Backbone interact. energy: -0.947
local terms energy: -187.723080
where:
bonds (distance) C4'-P energy: -32.163
bonds (distance) P-C4' energy: -34.956
flat angles C4'-P-C4' energy: -36.839
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -59.338
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -566.051236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.051236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.163264 (E_RNA)
where:
Base-Base interactions energy: -385.416
where: short stacking energy: -161.973
Base-Backbone interact. energy: 0.258
local terms energy: -183.005450
where:
bonds (distance) C4'-P energy: -31.079
bonds (distance) P-C4' energy: -37.121
flat angles C4'-P-C4' energy: -39.733
flat angles P-C4'-P energy: -25.267
tors. eta vs tors. theta energy: -49.806
Dist. restrs. and SS energy: 2.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -521.546844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.546844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.270698 (E_RNA)
where:
Base-Base interactions energy: -360.160
where: short stacking energy: -149.488
Base-Backbone interact. energy: -0.384
local terms energy: -163.726805
where:
bonds (distance) C4'-P energy: -29.537
bonds (distance) P-C4' energy: -32.825
flat angles C4'-P-C4' energy: -27.488
flat angles P-C4'-P energy: -25.486
tors. eta vs tors. theta energy: -48.390
Dist. restrs. and SS energy: 2.724 (S_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: 147
Temperature: 1.050000
Total energy: -501.024498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.024498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.874275 (E_RNA)
where:
Base-Base interactions energy: -339.561
where: short stacking energy: -153.558
Base-Backbone interact. energy: 2.034
local terms energy: -165.347709
where:
bonds (distance) C4'-P energy: -25.576
bonds (distance) P-C4' energy: -33.611
flat angles C4'-P-C4' energy: -38.041
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -45.045
Dist. restrs. and SS energy: 1.850 (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: 4
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -472.515991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.515991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.996837 (E_RNA)
where:
Base-Base interactions energy: -306.556
where: short stacking energy: -138.653
Base-Backbone interact. energy: -0.353
local terms energy: -168.087990
where:
bonds (distance) C4'-P energy: -24.791
bonds (distance) P-C4' energy: -35.036
flat angles C4'-P-C4' energy: -33.908
flat angles P-C4'-P energy: -29.670
tors. eta vs tors. theta energy: -44.684
Dist. restrs. and SS energy: 2.481 (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: 6
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -513.713038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.713038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.586047 (E_RNA)
where:
Base-Base interactions energy: -349.714
where: short stacking energy: -153.932
Base-Backbone interact. energy: 0.776
local terms energy: -166.704923
where:
bonds (distance) C4'-P energy: -35.260
bonds (distance) P-C4' energy: -26.411
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -26.015
tors. eta vs tors. theta energy: -48.835
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -433.742366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.742366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.785126 (E_RNA)
where:
Base-Base interactions energy: -282.899
where: short stacking energy: -118.368
Base-Backbone interact. energy: 1.576
local terms energy: -153.461586
where:
bonds (distance) C4'-P energy: -32.659
bonds (distance) P-C4' energy: -36.526
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -18.741
tors. eta vs tors. theta energy: -36.734
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -387.025963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.025963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.990448 (E_RNA)
where:
Base-Base interactions energy: -258.160
where: short stacking energy: -131.370
Base-Backbone interact. energy: -0.248
local terms energy: -130.582605
where:
bonds (distance) C4'-P energy: -21.180
bonds (distance) P-C4' energy: -21.305
flat angles C4'-P-C4' energy: -26.999
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -41.543
Dist. restrs. and SS energy: 1.964 (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: 8
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -299.940068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.940068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.225896 (E_RNA)
where:
Base-Base interactions energy: -183.263
where: short stacking energy: -102.620
Base-Backbone interact. energy: 2.217
local terms energy: -121.179720
where:
bonds (distance) C4'-P energy: -23.378
bonds (distance) P-C4' energy: -26.993
flat angles C4'-P-C4' energy: -35.428
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -19.944
Dist. restrs. and SS energy: 2.286 (S_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: 147
Temperature: 1.350000
Total energy: -343.030398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.030398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.160207 (E_RNA)
where:
Base-Base interactions energy: -212.966
where: short stacking energy: -82.531
Base-Backbone interact. energy: -0.246
local terms energy: -131.947970
where:
bonds (distance) C4'-P energy: -29.598
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -25.131
flat angles P-C4'-P energy: -27.144
tors. eta vs tors. theta energy: -21.723
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -572.868598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.868598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.795821 (E_RNA)
where:
Base-Base interactions energy: -391.513
where: short stacking energy: -173.300
Base-Backbone interact. energy: -0.258
local terms energy: -183.024744
where:
bonds (distance) C4'-P energy: -34.224
bonds (distance) P-C4' energy: -32.605
flat angles C4'-P-C4' energy: -31.820
flat angles P-C4'-P energy: -30.665
tors. eta vs tors. theta energy: -53.710
Dist. restrs. and SS energy: 1.927 (S_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: 148
Temperature: 0.950000
Total energy: -551.859461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.859461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.241161 (E_RNA)
where:
Base-Base interactions energy: -377.892
where: short stacking energy: -157.340
Base-Backbone interact. energy: 0.335
local terms energy: -176.684496
where:
bonds (distance) C4'-P energy: -36.598
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -35.437
flat angles P-C4'-P energy: -28.413
tors. eta vs tors. theta energy: -48.901
Dist. restrs. and SS energy: 2.382 (S_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: 148
Temperature: 1.000000
Total energy: -499.509518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.509518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.200421 (E_RNA)
where:
Base-Base interactions energy: -338.833
where: short stacking energy: -151.193
Base-Backbone interact. energy: -0.273
local terms energy: -163.535666
where:
bonds (distance) C4'-P energy: -28.526
bonds (distance) P-C4' energy: -30.158
flat angles C4'-P-C4' energy: -33.615
flat angles P-C4'-P energy: -26.399
tors. eta vs tors. theta energy: -44.838
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -514.430878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.430878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.234951 (E_RNA)
where:
Base-Base interactions energy: -337.746
where: short stacking energy: -162.629
Base-Backbone interact. energy: -0.016
local terms energy: -179.536150
where:
bonds (distance) C4'-P energy: -32.487
bonds (distance) P-C4' energy: -36.611
flat angles C4'-P-C4' energy: -34.208
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -51.387
Dist. restrs. and SS energy: 2.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -548.397617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.397617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.030215 (E_RNA)
where:
Base-Base interactions energy: -375.903
where: short stacking energy: -166.936
Base-Backbone interact. energy: -0.091
local terms energy: -174.036387
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -30.449
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -26.739
tors. eta vs tors. theta energy: -53.002
Dist. restrs. and SS energy: 1.633 (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: 4
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -492.763811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.763811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.100947 (E_RNA)
where:
Base-Base interactions energy: -320.757
where: short stacking energy: -130.621
Base-Backbone interact. energy: 0.317
local terms energy: -174.798559
where:
bonds (distance) C4'-P energy: -31.573
bonds (distance) P-C4' energy: -36.101
flat angles C4'-P-C4' energy: -37.002
flat angles P-C4'-P energy: -30.816
tors. eta vs tors. theta energy: -39.306
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -406.836643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.836643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.822742 (E_RNA)
where:
Base-Base interactions energy: -259.376
where: short stacking energy: -127.049
Base-Backbone interact. energy: -0.848
local terms energy: -148.598757
where:
bonds (distance) C4'-P energy: -28.283
bonds (distance) P-C4' energy: -32.559
flat angles C4'-P-C4' energy: -33.957
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -35.873
Dist. restrs. and SS energy: 1.986 (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: 3
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -392.786043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.786043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.936574 (E_RNA)
where:
Base-Base interactions energy: -259.585
where: short stacking energy: -104.890
Base-Backbone interact. energy: -0.724
local terms energy: -134.627804
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -26.855
flat angles C4'-P-C4' energy: -25.733
flat angles P-C4'-P energy: -23.345
tors. eta vs tors. theta energy: -31.617
Dist. restrs. and SS energy: 2.151 (S_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: 148
Temperature: 1.300000
Total energy: -350.566950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.566950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.575791 (E_RNA)
where:
Base-Base interactions energy: -228.345
where: short stacking energy: -97.127
Base-Backbone interact. energy: -0.440
local terms energy: -124.790390
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -24.759
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -21.531
Dist. restrs. and SS energy: 3.009 (S_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: 148
Temperature: 1.350000
Total energy: -270.540137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.540137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.890228 (E_RNA)
where:
Base-Base interactions energy: -158.617
where: short stacking energy: -73.925
Base-Backbone interact. energy: -1.147
local terms energy: -112.125766
where:
bonds (distance) C4'-P energy: -24.622
bonds (distance) P-C4' energy: -31.465
flat angles C4'-P-C4' energy: -22.692
flat angles P-C4'-P energy: -11.645
tors. eta vs tors. theta energy: -21.703
Dist. restrs. and SS energy: 1.350 (S_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: -571.329110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.329110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.025512 (E_RNA)
where:
Base-Base interactions energy: -385.616
where: short stacking energy: -171.450
Base-Backbone interact. energy: -0.084
local terms energy: -188.987883
where:
bonds (distance) C4'-P energy: -37.582
bonds (distance) P-C4' energy: -35.594
flat angles C4'-P-C4' energy: -35.231
flat angles P-C4'-P energy: -25.424
tors. eta vs tors. theta energy: -55.158
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -528.543751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.543751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.353489 (E_RNA)
where:
Base-Base interactions energy: -352.275
where: short stacking energy: -157.560
Base-Backbone interact. energy: -0.406
local terms energy: -178.672289
where:
bonds (distance) C4'-P energy: -31.349
bonds (distance) P-C4' energy: -34.609
flat angles C4'-P-C4' energy: -40.131
flat angles P-C4'-P energy: -27.954
tors. eta vs tors. theta energy: -44.630
Dist. restrs. and SS energy: 2.810 (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: 1
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -541.972747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.972747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.490108 (E_RNA)
where:
Base-Base interactions energy: -373.963
where: short stacking energy: -149.867
Base-Backbone interact. energy: -0.041
local terms energy: -172.315018
where:
bonds (distance) C4'-P energy: -32.259
bonds (distance) P-C4' energy: -34.128
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -25.860
tors. eta vs tors. theta energy: -47.793
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.829 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -550.125916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.125916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.299969 (E_RNA)
where:
Base-Base interactions energy: -379.744
where: short stacking energy: -169.241
Base-Backbone interact. energy: -0.331
local terms energy: -172.224930
where:
bonds (distance) C4'-P energy: -28.580
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -23.059
tors. eta vs tors. theta energy: -55.246
Dist. restrs. and SS energy: 2.174 (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: 9
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -504.577839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.577839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.306521 (E_RNA)
where:
Base-Base interactions energy: -322.228
where: short stacking energy: -152.904
Base-Backbone interact. energy: -0.014
local terms energy: -185.063641
where:
bonds (distance) C4'-P energy: -34.719
bonds (distance) P-C4' energy: -36.575
flat angles C4'-P-C4' energy: -37.614
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -50.744
Dist. restrs. and SS energy: 2.729 (S_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: 149
Temperature: 1.150000
Total energy: -490.997421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.997421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.258444 (E_RNA)
where:
Base-Base interactions energy: -335.032
where: short stacking energy: -146.153
Base-Backbone interact. energy: 1.338
local terms energy: -159.564725
where:
bonds (distance) C4'-P energy: -28.277
bonds (distance) P-C4' energy: -32.455
flat angles C4'-P-C4' energy: -38.945
flat angles P-C4'-P energy: -24.359
tors. eta vs tors. theta energy: -35.530
Dist. restrs. and SS energy: 2.261 (S_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: 149
Temperature: 1.200000
Total energy: -410.580864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.580864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.861902 (E_RNA)
where:
Base-Base interactions energy: -290.480
where: short stacking energy: -126.589
Base-Backbone interact. energy: -0.211
local terms energy: -122.171209
where:
bonds (distance) C4'-P energy: -14.859
bonds (distance) P-C4' energy: -32.388
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -11.722
tors. eta vs tors. theta energy: -31.237
Dist. restrs. and SS energy: 2.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -374.083614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.083614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.325702 (E_RNA)
where:
Base-Base interactions energy: -252.467
where: short stacking energy: -103.288
Base-Backbone interact. energy: 2.423
local terms energy: -126.100271
where:
bonds (distance) C4'-P energy: -28.194
bonds (distance) P-C4' energy: -24.210
flat angles C4'-P-C4' energy: -32.989
flat angles P-C4'-P energy: -17.506
tors. eta vs tors. theta energy: -23.202
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -361.463760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.463760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.222204 (E_RNA)
where:
Base-Base interactions energy: -244.930
where: short stacking energy: -109.726
Base-Backbone interact. energy: 3.367
local terms energy: -121.660017
where:
bonds (distance) C4'-P energy: -18.399
bonds (distance) P-C4' energy: -26.840
flat angles C4'-P-C4' energy: -28.499
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -30.151
Dist. restrs. and SS energy: 1.758 (S_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: 149
Temperature: 1.350000
Total energy: -278.109001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.109001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.508608 (E_RNA)
where:
Base-Base interactions energy: -165.095
where: short stacking energy: -84.352
Base-Backbone interact. energy: -0.243
local terms energy: -116.170767
where:
bonds (distance) C4'-P energy: -22.354
bonds (distance) P-C4' energy: -22.256
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -17.814
tors. eta vs tors. theta energy: -20.898
Dist. restrs. and SS energy: 3.400 (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: 10
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -585.997515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.997515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.910169 (E_RNA)
where:
Base-Base interactions energy: -407.218
where: short stacking energy: -180.223
Base-Backbone interact. energy: -0.234
local terms energy: -180.458655
where:
bonds (distance) C4'-P energy: -28.204
bonds (distance) P-C4' energy: -35.854
flat angles C4'-P-C4' energy: -35.207
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -55.101
Dist. restrs. and SS energy: 1.913 (S_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: 150
Temperature: 0.950000
Total energy: -532.036892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.036892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.362404 (E_RNA)
where:
Base-Base interactions energy: -364.524
where: short stacking energy: -156.716
Base-Backbone interact. energy: -0.532
local terms energy: -169.306859
where:
bonds (distance) C4'-P energy: -29.983
bonds (distance) P-C4' energy: -37.142
flat angles C4'-P-C4' energy: -32.887
flat angles P-C4'-P energy: -25.679
tors. eta vs tors. theta energy: -43.615
Dist. restrs. and SS energy: 2.326 (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: 6
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -556.301334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.301334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.906829 (E_RNA)
where:
Base-Base interactions energy: -378.658
where: short stacking energy: -158.869
Base-Backbone interact. energy: -0.012
local terms energy: -180.236668
where:
bonds (distance) C4'-P energy: -26.568
bonds (distance) P-C4' energy: -34.184
flat angles C4'-P-C4' energy: -38.493
flat angles P-C4'-P energy: -25.272
tors. eta vs tors. theta energy: -55.720
Dist. restrs. and SS energy: 2.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -528.688084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.688084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.180999 (E_RNA)
where:
Base-Base interactions energy: -352.645
where: short stacking energy: -157.990
Base-Backbone interact. energy: -0.283
local terms energy: -177.253190
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -33.957
flat angles C4'-P-C4' energy: -35.727
flat angles P-C4'-P energy: -21.846
tors. eta vs tors. theta energy: -55.690
Dist. restrs. and SS energy: 1.493 (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: 150
Temperature: 1.100000
Total energy: -497.901120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.901120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.436858 (E_RNA)
where:
Base-Base interactions energy: -333.488
where: short stacking energy: -120.133
Base-Backbone interact. energy: -0.045
local terms energy: -165.903820
where:
bonds (distance) C4'-P energy: -30.513
bonds (distance) P-C4' energy: -32.836
flat angles C4'-P-C4' energy: -34.764
flat angles P-C4'-P energy: -22.975
tors. eta vs tors. theta energy: -44.816
Dist. restrs. and SS energy: 1.536 (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: 9
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -495.308161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.308161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.422065 (E_RNA)
where:
Base-Base interactions energy: -336.844
where: short stacking energy: -155.443
Base-Backbone interact. energy: -0.324
local terms energy: -160.253608
where:
bonds (distance) C4'-P energy: -29.584
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -30.078
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -46.350
Dist. restrs. and SS energy: 2.114 (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: 3
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -394.329021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.329021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.506148 (E_RNA)
where:
Base-Base interactions energy: -256.388
where: short stacking energy: -119.912
Base-Backbone interact. energy: -1.210
local terms energy: -138.908551
where:
bonds (distance) C4'-P energy: -31.058
bonds (distance) P-C4' energy: -26.647
flat angles C4'-P-C4' energy: -25.001
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -34.728
Dist. restrs. and SS energy: 2.177 (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: 7
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -424.368065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.368065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.502058 (E_RNA)
where:
Base-Base interactions energy: -281.549
where: short stacking energy: -119.525
Base-Backbone interact. energy: -0.012
local terms energy: -144.940794
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -34.900
flat angles C4'-P-C4' energy: -29.502
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -34.620
Dist. restrs. and SS energy: 2.134 (S_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: 150
Temperature: 1.300000
Total energy: -304.965669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.965669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.767591 (E_RNA)
where:
Base-Base interactions energy: -194.349
where: short stacking energy: -78.815
Base-Backbone interact. energy: -0.620
local terms energy: -111.799253
where:
bonds (distance) C4'-P energy: -17.395
bonds (distance) P-C4' energy: -30.344
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -21.972
tors. eta vs tors. theta energy: -10.113
Dist. restrs. and SS energy: 1.802 (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: 150
Temperature: 1.350000
Total energy: -330.225262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.225262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.955672 (E_RNA)
where:
Base-Base interactions energy: -215.974
where: short stacking energy: -97.701
Base-Backbone interact. energy: -0.310
local terms energy: -116.671673
where:
bonds (distance) C4'-P energy: -27.271
bonds (distance) P-C4' energy: -24.032
flat angles C4'-P-C4' energy: -22.919
flat angles P-C4'-P energy: -20.202
tors. eta vs tors. theta energy: -22.248
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -567.970887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.970887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.642561 (E_RNA)
where:
Base-Base interactions energy: -391.758
where: short stacking energy: -172.158
Base-Backbone interact. energy: -0.139
local terms energy: -179.833397
where:
bonds (distance) C4'-P energy: -32.317
bonds (distance) P-C4' energy: -32.145
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -32.694
tors. eta vs tors. theta energy: -50.403
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -570.715900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.715900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.145626 (E_RNA)
where:
Base-Base interactions energy: -386.046
where: short stacking energy: -163.908
Base-Backbone interact. energy: -0.592
local terms energy: -186.507786
where:
bonds (distance) C4'-P energy: -32.216
bonds (distance) P-C4' energy: -37.098
flat angles C4'-P-C4' energy: -35.707
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -57.466
Dist. restrs. and SS energy: 2.430 (S_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: 151
Temperature: 1.000000
Total energy: -516.297829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.297829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.393518 (E_RNA)
where:
Base-Base interactions energy: -352.158
where: short stacking energy: -142.559
Base-Backbone interact. energy: -0.604
local terms energy: -165.630965
where:
bonds (distance) C4'-P energy: -35.770
bonds (distance) P-C4' energy: -30.659
flat angles C4'-P-C4' energy: -30.303
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -44.152
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -529.428330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.428330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.507174 (E_RNA)
where:
Base-Base interactions energy: -378.958
where: short stacking energy: -157.266
Base-Backbone interact. energy: -0.218
local terms energy: -152.331378
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -30.559
flat angles C4'-P-C4' energy: -30.076
flat angles P-C4'-P energy: -19.347
tors. eta vs tors. theta energy: -43.473
Dist. restrs. and SS energy: 2.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -522.877904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.877904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.675367 (E_RNA)
where:
Base-Base interactions energy: -362.536
where: short stacking energy: -166.282
Base-Backbone interact. energy: -0.631
local terms energy: -164.448458
where:
bonds (distance) C4'-P energy: -28.504
bonds (distance) P-C4' energy: -26.649
flat angles C4'-P-C4' energy: -34.286
flat angles P-C4'-P energy: -27.393
tors. eta vs tors. theta energy: -47.616
Dist. restrs. and SS energy: 2.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -511.004120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.004120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.745046 (E_RNA)
where:
Base-Base interactions energy: -350.979
where: short stacking energy: -148.229
Base-Backbone interact. energy: -0.080
local terms energy: -161.685490
where:
bonds (distance) C4'-P energy: -35.230
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -30.217
flat angles P-C4'-P energy: -17.748
tors. eta vs tors. theta energy: -49.511
Dist. restrs. and SS energy: 1.741 (S_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: 151
Temperature: 1.200000
Total energy: -382.649965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.649965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.848140 (E_RNA)
where:
Base-Base interactions energy: -254.838
where: short stacking energy: -112.656
Base-Backbone interact. energy: 0.690
local terms energy: -129.700106
where:
bonds (distance) C4'-P energy: -23.507
bonds (distance) P-C4' energy: -35.811
flat angles C4'-P-C4' energy: -30.506
flat angles P-C4'-P energy: -16.459
tors. eta vs tors. theta energy: -23.417
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -377.284954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.284954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.089228 (E_RNA)
where:
Base-Base interactions energy: -248.614
where: short stacking energy: -112.363
Base-Backbone interact. energy: -0.541
local terms energy: -130.934775
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -30.769
flat angles C4'-P-C4' energy: -37.420
flat angles P-C4'-P energy: -13.027
tors. eta vs tors. theta energy: -26.946
Dist. restrs. and SS energy: 2.804 (S_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: 151
Temperature: 1.300000
Total energy: -284.150791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.150791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.122488 (E_RNA)
where:
Base-Base interactions energy: -152.455
where: short stacking energy: -72.436
Base-Backbone interact. energy: 1.613
local terms energy: -136.281028
where:
bonds (distance) C4'-P energy: -32.512
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -35.693
flat angles P-C4'-P energy: -25.485
tors. eta vs tors. theta energy: -14.336
Dist. restrs. and SS energy: 2.972 (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: 5
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -315.968311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.968311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.002504 (E_RNA)
where:
Base-Base interactions energy: -217.453
where: short stacking energy: -90.335
Base-Backbone interact. energy: -0.362
local terms energy: -100.187295
where:
bonds (distance) C4'-P energy: -23.261
bonds (distance) P-C4' energy: -14.867
flat angles C4'-P-C4' energy: -24.867
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -17.873
Dist. restrs. and SS energy: 2.034 (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: 6
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -577.231675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.231675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.497293 (E_RNA)
where:
Base-Base interactions energy: -403.087
where: short stacking energy: -175.831
Base-Backbone interact. energy: -0.007
local terms energy: -176.403340
where:
bonds (distance) C4'-P energy: -33.865
bonds (distance) P-C4' energy: -33.083
flat angles C4'-P-C4' energy: -34.891
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -53.208
Dist. restrs. and SS energy: 2.266 (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: 10
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -556.103816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.103816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.962652 (E_RNA)
where:
Base-Base interactions energy: -375.193
where: short stacking energy: -174.374
Base-Backbone interact. energy: 0.318
local terms energy: -183.088175
where:
bonds (distance) C4'-P energy: -30.719
bonds (distance) P-C4' energy: -32.222
flat angles C4'-P-C4' energy: -35.332
flat angles P-C4'-P energy: -26.193
tors. eta vs tors. theta energy: -58.623
Dist. restrs. and SS energy: 1.859 (S_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: 152
Temperature: 1.000000
Total energy: -525.063796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.063796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.442019 (E_RNA)
where:
Base-Base interactions energy: -360.514
where: short stacking energy: -146.587
Base-Backbone interact. energy: -1.630
local terms energy: -165.297605
where:
bonds (distance) C4'-P energy: -32.507
bonds (distance) P-C4' energy: -35.471
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -39.865
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -521.000851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.000851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.917324 (E_RNA)
where:
Base-Base interactions energy: -344.844
where: short stacking energy: -151.471
Base-Backbone interact. energy: -0.557
local terms energy: -177.516692
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -36.890
flat angles C4'-P-C4' energy: -37.975
flat angles P-C4'-P energy: -26.754
tors. eta vs tors. theta energy: -48.436
Dist. restrs. and SS energy: 1.916 (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: 152
Temperature: 1.100000
Total energy: -513.820332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.820332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.581189 (E_RNA)
where:
Base-Base interactions energy: -347.621
where: short stacking energy: -146.360
Base-Backbone interact. energy: -0.502
local terms energy: -167.458550
where:
bonds (distance) C4'-P energy: -30.059
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -35.201
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -46.690
Dist. restrs. and SS energy: 1.761 (S_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: 152
Temperature: 1.150000
Total energy: -461.843483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.843483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.171529 (E_RNA)
where:
Base-Base interactions energy: -316.100
where: short stacking energy: -133.112
Base-Backbone interact. energy: 0.516
local terms energy: -147.587061
where:
bonds (distance) C4'-P energy: -27.846
bonds (distance) P-C4' energy: -33.286
flat angles C4'-P-C4' energy: -31.687
flat angles P-C4'-P energy: -10.877
tors. eta vs tors. theta energy: -43.891
Dist. restrs. and SS energy: 1.328 (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: 3
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -384.600832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.600832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.615137 (E_RNA)
where:
Base-Base interactions energy: -249.854
where: short stacking energy: -100.905
Base-Backbone interact. energy: 0.287
local terms energy: -137.048106
where:
bonds (distance) C4'-P energy: -33.004
bonds (distance) P-C4' energy: -31.167
flat angles C4'-P-C4' energy: -35.565
flat angles P-C4'-P energy: -21.790
tors. eta vs tors. theta energy: -15.522
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -385.384034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.384034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.348838 (E_RNA)
where:
Base-Base interactions energy: -243.396
where: short stacking energy: -104.362
Base-Backbone interact. energy: -0.639
local terms energy: -144.313642
where:
bonds (distance) C4'-P energy: -27.678
bonds (distance) P-C4' energy: -30.950
flat angles C4'-P-C4' energy: -29.077
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -35.296
Dist. restrs. and SS energy: 2.965 (S_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: 152
Temperature: 1.300000
Total energy: -368.722765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.722765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.428007 (E_RNA)
where:
Base-Base interactions energy: -237.340
where: short stacking energy: -103.901
Base-Backbone interact. energy: 1.331
local terms energy: -134.418427
where:
bonds (distance) C4'-P energy: -35.103
bonds (distance) P-C4' energy: -28.413
flat angles C4'-P-C4' energy: -21.991
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -25.602
Dist. restrs. and SS energy: 1.705 (S_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: 152
Temperature: 1.350000
Total energy: -275.551641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.551641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.483142 (E_RNA)
where:
Base-Base interactions energy: -179.587
where: short stacking energy: -79.223
Base-Backbone interact. energy: -0.058
local terms energy: -98.837362
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -23.480
flat angles C4'-P-C4' energy: -23.592
flat angles P-C4'-P energy: -17.219
tors. eta vs tors. theta energy: -11.329
Dist. restrs. and SS energy: 2.932 (S_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: 153
Temperature: 0.900000
Total energy: -594.462010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.462010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.626943 (E_RNA)
where:
Base-Base interactions energy: -407.828
where: short stacking energy: -177.095
Base-Backbone interact. energy: -0.460
local terms energy: -188.339404
where:
bonds (distance) C4'-P energy: -32.867
bonds (distance) P-C4' energy: -34.726
flat angles C4'-P-C4' energy: -37.537
flat angles P-C4'-P energy: -26.886
tors. eta vs tors. theta energy: -56.324
Dist. restrs. and SS energy: 2.165 (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: 153
Temperature: 0.950000
Total energy: -565.213261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.213261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.778669 (E_RNA)
where:
Base-Base interactions energy: -384.846
where: short stacking energy: -172.906
Base-Backbone interact. energy: -0.072
local terms energy: -183.761214
where:
bonds (distance) C4'-P energy: -33.877
bonds (distance) P-C4' energy: -33.949
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -33.134
tors. eta vs tors. theta energy: -54.781
Dist. restrs. and SS energy: 2.565 (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: 153
Temperature: 1.000000
Total energy: -527.196784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.196784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.341759 (E_RNA)
where:
Base-Base interactions energy: -363.559
where: short stacking energy: -146.225
Base-Backbone interact. energy: 0.390
local terms energy: -166.172471
where:
bonds (distance) C4'-P energy: -34.699
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -35.449
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -40.149
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -542.493097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.493097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.602326 (E_RNA)
where:
Base-Base interactions energy: -372.793
where: short stacking energy: -159.085
Base-Backbone interact. energy: -0.832
local terms energy: -170.976849
where:
bonds (distance) C4'-P energy: -26.971
bonds (distance) P-C4' energy: -35.636
flat angles C4'-P-C4' energy: -36.148
flat angles P-C4'-P energy: -19.970
tors. eta vs tors. theta energy: -52.252
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -494.587692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.587692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.569231 (E_RNA)
where:
Base-Base interactions energy: -341.327
where: short stacking energy: -142.812
Base-Backbone interact. energy: -0.329
local terms energy: -155.946966
where:
bonds (distance) C4'-P energy: -33.407
bonds (distance) P-C4' energy: -27.773
flat angles C4'-P-C4' energy: -27.550
flat angles P-C4'-P energy: -28.994
tors. eta vs tors. theta energy: -38.223
Dist. restrs. and SS energy: 2.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -447.658572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.658572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.976077 (E_RNA)
where:
Base-Base interactions energy: -301.294
where: short stacking energy: -124.209
Base-Backbone interact. energy: -1.327
local terms energy: -146.355442
where:
bonds (distance) C4'-P energy: -26.317
bonds (distance) P-C4' energy: -31.717
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -33.272
Dist. restrs. and SS energy: 1.318 (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: 9
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -465.783053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.783053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.245592 (E_RNA)
where:
Base-Base interactions energy: -315.469
where: short stacking energy: -134.211
Base-Backbone interact. energy: -0.553
local terms energy: -151.223869
where:
bonds (distance) C4'-P energy: -25.918
bonds (distance) P-C4' energy: -30.818
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -43.887
Dist. restrs. and SS energy: 1.463 (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: 5
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -349.395348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.395348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.072454 (E_RNA)
where:
Base-Base interactions energy: -197.736
where: short stacking energy: -92.637
Base-Backbone interact. energy: -1.267
local terms energy: -154.069786
where:
bonds (distance) C4'-P energy: -36.080
bonds (distance) P-C4' energy: -33.333
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -27.964
Dist. restrs. and SS energy: 3.677 (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: 7
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -384.018511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.018511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.810582 (E_RNA)
where:
Base-Base interactions energy: -249.236
where: short stacking energy: -121.803
Base-Backbone interact. energy: -0.338
local terms energy: -137.236074
where:
bonds (distance) C4'-P energy: -22.103
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -33.783
flat angles P-C4'-P energy: -18.686
tors. eta vs tors. theta energy: -36.527
Dist. restrs. and SS energy: 2.792 (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: 8
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -294.443532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.443532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.128703 (E_RNA)
where:
Base-Base interactions energy: -182.096
where: short stacking energy: -100.311
Base-Backbone interact. energy: -1.027
local terms energy: -113.005418
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -29.248
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -12.413
tors. eta vs tors. theta energy: -19.873
Dist. restrs. and SS energy: 1.685 (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: 6
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -577.773423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.773423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.177848 (E_RNA)
where:
Base-Base interactions energy: -385.838
where: short stacking energy: -174.276
Base-Backbone interact. energy: -0.280
local terms energy: -193.059058
where:
bonds (distance) C4'-P energy: -31.472
bonds (distance) P-C4' energy: -33.750
flat angles C4'-P-C4' energy: -37.085
flat angles P-C4'-P energy: -31.710
tors. eta vs tors. theta energy: -59.041
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -567.831390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.831390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.578629 (E_RNA)
where:
Base-Base interactions energy: -384.353
where: short stacking energy: -168.673
Base-Backbone interact. energy: -0.205
local terms energy: -185.983015
where:
bonds (distance) C4'-P energy: -40.578
bonds (distance) P-C4' energy: -33.908
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -57.648
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -566.920159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.920159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.285857 (E_RNA)
where:
Base-Base interactions energy: -393.420
where: short stacking energy: -169.789
Base-Backbone interact. energy: -0.048
local terms energy: -175.817632
where:
bonds (distance) C4'-P energy: -29.429
bonds (distance) P-C4' energy: -33.903
flat angles C4'-P-C4' energy: -35.095
flat angles P-C4'-P energy: -25.721
tors. eta vs tors. theta energy: -51.670
Dist. restrs. and SS energy: 2.366 (S_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: 154
Temperature: 1.050000
Total energy: -532.835191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.835191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.890085 (E_RNA)
where:
Base-Base interactions energy: -371.496
where: short stacking energy: -161.487
Base-Backbone interact. energy: -0.660
local terms energy: -162.733960
where:
bonds (distance) C4'-P energy: -27.001
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -25.643
tors. eta vs tors. theta energy: -49.124
Dist. restrs. and SS energy: 2.055 (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: 3
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -476.658370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.658370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.608461 (E_RNA)
where:
Base-Base interactions energy: -327.920
where: short stacking energy: -140.647
Base-Backbone interact. energy: -0.791
local terms energy: -150.897936
where:
bonds (distance) C4'-P energy: -30.981
bonds (distance) P-C4' energy: -37.025
flat angles C4'-P-C4' energy: -29.540
flat angles P-C4'-P energy: -20.777
tors. eta vs tors. theta energy: -32.576
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: 6, replica: 2
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -456.421828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.421828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.167702 (E_RNA)
where:
Base-Base interactions energy: -321.846
where: short stacking energy: -136.736
Base-Backbone interact. energy: -0.121
local terms energy: -137.200073
where:
bonds (distance) C4'-P energy: -23.694
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -28.489
flat angles P-C4'-P energy: -17.011
tors. eta vs tors. theta energy: -37.067
Dist. restrs. and SS energy: 2.746 (S_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: 154
Temperature: 1.200000
Total energy: -467.469904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.469904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.767030 (E_RNA)
where:
Base-Base interactions energy: -315.618
where: short stacking energy: -133.460
Base-Backbone interact. energy: -0.729
local terms energy: -153.633110
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -33.819
flat angles C4'-P-C4' energy: -26.044
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -44.043
Dist. restrs. and SS energy: 2.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -379.017444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.017444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.736611 (E_RNA)
where:
Base-Base interactions energy: -250.280
where: short stacking energy: -99.251
Base-Backbone interact. energy: -1.027
local terms energy: -130.429533
where:
bonds (distance) C4'-P energy: -22.445
bonds (distance) P-C4' energy: -28.827
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -30.536
Dist. restrs. and SS energy: 2.719 (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: 7
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -409.565335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.565335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.863148 (E_RNA)
where:
Base-Base interactions energy: -267.345
where: short stacking energy: -128.828
Base-Backbone interact. energy: -0.258
local terms energy: -144.260792
where:
bonds (distance) C4'-P energy: -19.073
bonds (distance) P-C4' energy: -30.110
flat angles C4'-P-C4' energy: -37.119
flat angles P-C4'-P energy: -18.355
tors. eta vs tors. theta energy: -39.604
Dist. restrs. and SS energy: 2.298 (S_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: 154
Temperature: 1.350000
Total energy: -270.657488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.657488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.480915 (E_RNA)
where:
Base-Base interactions energy: -157.623
where: short stacking energy: -67.846
Base-Backbone interact. energy: -0.633
local terms energy: -115.225274
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -25.786
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -20.098
tors. eta vs tors. theta energy: -9.337
Dist. restrs. and SS energy: 2.823 (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: 6
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -586.486387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.486387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.569343 (E_RNA)
where:
Base-Base interactions energy: -398.288
where: short stacking energy: -183.119
Base-Backbone interact. energy: 0.615
local terms energy: -190.896391
where:
bonds (distance) C4'-P energy: -33.739
bonds (distance) P-C4' energy: -37.037
flat angles C4'-P-C4' energy: -37.702
flat angles P-C4'-P energy: -25.016
tors. eta vs tors. theta energy: -57.403
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -560.342471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.342471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.290675 (E_RNA)
where:
Base-Base interactions energy: -387.601
where: short stacking energy: -170.909
Base-Backbone interact. energy: -0.114
local terms energy: -175.575501
where:
bonds (distance) C4'-P energy: -34.234
bonds (distance) P-C4' energy: -35.409
flat angles C4'-P-C4' energy: -30.044
flat angles P-C4'-P energy: -24.676
tors. eta vs tors. theta energy: -51.212
Dist. restrs. and SS energy: 2.948 (S_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: 155
Temperature: 1.000000
Total energy: -562.853994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.853994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.953834 (E_RNA)
where:
Base-Base interactions energy: -392.771
where: short stacking energy: -172.007
Base-Backbone interact. energy: -0.108
local terms energy: -172.075465
where:
bonds (distance) C4'-P energy: -32.081
bonds (distance) P-C4' energy: -33.388
flat angles C4'-P-C4' energy: -35.204
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -50.068
Dist. restrs. and SS energy: 2.100 (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: 4
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -517.617225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.617225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.012964 (E_RNA)
where:
Base-Base interactions energy: -341.102
where: short stacking energy: -152.056
Base-Backbone interact. energy: -0.057
local terms energy: -178.853723
where:
bonds (distance) C4'-P energy: -34.475
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -36.462
flat angles P-C4'-P energy: -25.742
tors. eta vs tors. theta energy: -53.342
Dist. restrs. and SS energy: 2.396 (S_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: 155
Temperature: 1.100000
Total energy: -451.773023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.773023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.922900 (E_RNA)
where:
Base-Base interactions energy: -318.496
where: short stacking energy: -125.568
Base-Backbone interact. energy: 1.431
local terms energy: -135.857963
where:
bonds (distance) C4'-P energy: -27.046
bonds (distance) P-C4' energy: -35.214
flat angles C4'-P-C4' energy: -28.061
flat angles P-C4'-P energy: -14.177
tors. eta vs tors. theta energy: -31.360
Dist. restrs. and SS energy: 1.150 (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: 2
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -462.245934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.245934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.987884 (E_RNA)
where:
Base-Base interactions energy: -306.989
where: short stacking energy: -135.059
Base-Backbone interact. energy: -0.242
local terms energy: -156.756861
where:
bonds (distance) C4'-P energy: -33.565
bonds (distance) P-C4' energy: -31.756
flat angles C4'-P-C4' energy: -24.621
flat angles P-C4'-P energy: -26.894
tors. eta vs tors. theta energy: -39.921
Dist. restrs. and SS energy: 1.742 (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: 9
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -462.887000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.887000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.036062 (E_RNA)
where:
Base-Base interactions energy: -305.384
where: short stacking energy: -136.055
Base-Backbone interact. energy: -0.089
local terms energy: -159.562636
where:
bonds (distance) C4'-P energy: -28.162
bonds (distance) P-C4' energy: -31.156
flat angles C4'-P-C4' energy: -35.497
flat angles P-C4'-P energy: -20.227
tors. eta vs tors. theta energy: -44.520
Dist. restrs. and SS energy: 2.149 (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: 7
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -408.428707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.428707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.343228 (E_RNA)
where:
Base-Base interactions energy: -283.160
where: short stacking energy: -119.017
Base-Backbone interact. energy: 0.901
local terms energy: -129.083807
where:
bonds (distance) C4'-P energy: -24.489
bonds (distance) P-C4' energy: -26.793
flat angles C4'-P-C4' energy: -27.084
flat angles P-C4'-P energy: -10.565
tors. eta vs tors. theta energy: -40.153
Dist. restrs. and SS energy: 2.915 (S_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: 155
Temperature: 1.300000
Total energy: -347.919906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.919906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.234707 (E_RNA)
where:
Base-Base interactions energy: -220.074
where: short stacking energy: -98.241
Base-Backbone interact. energy: -0.569
local terms energy: -129.591817
where:
bonds (distance) C4'-P energy: -32.065
bonds (distance) P-C4' energy: -26.268
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -16.500
tors. eta vs tors. theta energy: -25.576
Dist. restrs. and SS energy: 2.315 (S_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: 155
Temperature: 1.350000
Total energy: -304.389890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.389890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.935435 (E_RNA)
where:
Base-Base interactions energy: -178.817
where: short stacking energy: -85.686
Base-Backbone interact. energy: -0.801
local terms energy: -128.101891
where:
bonds (distance) C4'-P energy: -30.572
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -31.197
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -20.273
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -574.427780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.427780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.802321 (E_RNA)
where:
Base-Base interactions energy: -386.961
where: short stacking energy: -178.339
Base-Backbone interact. energy: -0.020
local terms energy: -188.821344
where:
bonds (distance) C4'-P energy: -35.236
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -36.910
flat angles P-C4'-P energy: -26.952
tors. eta vs tors. theta energy: -60.899
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -553.737142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.737142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.664942 (E_RNA)
where:
Base-Base interactions energy: -380.618
where: short stacking energy: -170.622
Base-Backbone interact. energy: -0.011
local terms energy: -175.035212
where:
bonds (distance) C4'-P energy: -29.743
bonds (distance) P-C4' energy: -31.631
flat angles C4'-P-C4' energy: -31.065
flat angles P-C4'-P energy: -27.682
tors. eta vs tors. theta energy: -54.914
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -566.184888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.184888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.061480 (E_RNA)
where:
Base-Base interactions energy: -381.692
where: short stacking energy: -172.932
Base-Backbone interact. energy: -0.057
local terms energy: -186.517179
where:
bonds (distance) C4'-P energy: -33.516
bonds (distance) P-C4' energy: -36.855
flat angles C4'-P-C4' energy: -35.867
flat angles P-C4'-P energy: -25.774
tors. eta vs tors. theta energy: -54.505
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -523.375254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.375254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.516893 (E_RNA)
where:
Base-Base interactions energy: -349.204
where: short stacking energy: -153.552
Base-Backbone interact. energy: 0.833
local terms energy: -177.145575
where:
bonds (distance) C4'-P energy: -33.546
bonds (distance) P-C4' energy: -32.579
flat angles C4'-P-C4' energy: -38.633
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -49.950
Dist. restrs. and SS energy: 2.142 (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: 2
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -462.119028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.119028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.848022 (E_RNA)
where:
Base-Base interactions energy: -307.805
where: short stacking energy: -129.137
Base-Backbone interact. energy: 0.580
local terms energy: -157.622811
where:
bonds (distance) C4'-P energy: -33.699
bonds (distance) P-C4' energy: -35.047
flat angles C4'-P-C4' energy: -29.149
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -36.716
Dist. restrs. and SS energy: 2.729 (S_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: -455.658000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.658000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.459469 (E_RNA)
where:
Base-Base interactions energy: -299.420
where: short stacking energy: -118.413
Base-Backbone interact. energy: 0.988
local terms energy: -159.027739
where:
bonds (distance) C4'-P energy: -29.592
bonds (distance) P-C4' energy: -40.592
flat angles C4'-P-C4' energy: -34.614
flat angles P-C4'-P energy: -21.736
tors. eta vs tors. theta energy: -32.494
Dist. restrs. and SS energy: 1.801 (S_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: -462.842779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.842779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.441929 (E_RNA)
where:
Base-Base interactions energy: -307.363
where: short stacking energy: -131.594
Base-Backbone interact. energy: -0.224
local terms energy: -157.855005
where:
bonds (distance) C4'-P energy: -32.724
bonds (distance) P-C4' energy: -30.964
flat angles C4'-P-C4' energy: -27.545
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -46.915
Dist. restrs. and SS energy: 2.599 (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: 7
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -369.991795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.991795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.627314 (E_RNA)
where:
Base-Base interactions energy: -227.599
where: short stacking energy: -105.362
Base-Backbone interact. energy: -0.829
local terms energy: -146.199055
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -35.368
flat angles C4'-P-C4' energy: -30.142
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -31.509
Dist. restrs. and SS energy: 4.636 (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: 8
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -273.522970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.522970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.255883 (E_RNA)
where:
Base-Base interactions energy: -162.582
where: short stacking energy: -74.738
Base-Backbone interact. energy: 0.702
local terms energy: -113.376431
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -16.912
tors. eta vs tors. theta energy: -10.811
Dist. restrs. and SS energy: 1.733 (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: 5
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -368.333518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.333518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.424227 (E_RNA)
where:
Base-Base interactions energy: -241.457
where: short stacking energy: -108.560
Base-Backbone interact. energy: -1.244
local terms energy: -129.163278
where:
bonds (distance) C4'-P energy: -24.873
bonds (distance) P-C4' energy: -26.061
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -17.372
tors. eta vs tors. theta energy: -29.519
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -584.729148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.729148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.560611 (E_RNA)
where:
Base-Base interactions energy: -404.355
where: short stacking energy: -185.782
Base-Backbone interact. energy: -0.399
local terms energy: -181.806308
where:
bonds (distance) C4'-P energy: -24.013
bonds (distance) P-C4' energy: -35.591
flat angles C4'-P-C4' energy: -39.718
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -58.895
Dist. restrs. and SS energy: 1.831 (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: 10
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -560.039294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.039294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.877076 (E_RNA)
where:
Base-Base interactions energy: -379.030
where: short stacking energy: -166.958
Base-Backbone interact. energy: -0.036
local terms energy: -182.810633
where:
bonds (distance) C4'-P energy: -29.437
bonds (distance) P-C4' energy: -30.779
flat angles C4'-P-C4' energy: -37.646
flat angles P-C4'-P energy: -29.402
tors. eta vs tors. theta energy: -55.546
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -546.615929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.615929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.612294 (E_RNA)
where:
Base-Base interactions energy: -378.255
where: short stacking energy: -163.564
Base-Backbone interact. energy: -0.431
local terms energy: -169.926352
where:
bonds (distance) C4'-P energy: -32.480
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -34.760
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -52.245
Dist. restrs. and SS energy: 1.996 (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: 2
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -512.163075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.163075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.466197 (E_RNA)
where:
Base-Base interactions energy: -352.849
where: short stacking energy: -154.655
Base-Backbone interact. energy: 2.825
local terms energy: -164.442260
where:
bonds (distance) C4'-P energy: -31.543
bonds (distance) P-C4' energy: -32.159
flat angles C4'-P-C4' energy: -33.309
flat angles P-C4'-P energy: -26.241
tors. eta vs tors. theta energy: -41.190
Dist. restrs. and SS energy: 2.303 (S_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: 157
Temperature: 1.100000
Total energy: -504.988925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.988925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.181719 (E_RNA)
where:
Base-Base interactions energy: -363.146
where: short stacking energy: -154.176
Base-Backbone interact. energy: -0.687
local terms energy: -143.348005
where:
bonds (distance) C4'-P energy: -14.669
bonds (distance) P-C4' energy: -33.390
flat angles C4'-P-C4' energy: -29.815
flat angles P-C4'-P energy: -22.178
tors. eta vs tors. theta energy: -43.296
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -470.636191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.636191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.271801 (E_RNA)
where:
Base-Base interactions energy: -307.937
where: short stacking energy: -137.408
Base-Backbone interact. energy: -0.305
local terms energy: -165.030530
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -38.604
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -19.368
tors. eta vs tors. theta energy: -44.524
Dist. restrs. and SS energy: 2.636 (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: 3
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -427.079802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.079802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.692930 (E_RNA)
where:
Base-Base interactions energy: -277.663
where: short stacking energy: -125.811
Base-Backbone interact. energy: -0.171
local terms energy: -150.858392
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -35.737
flat angles C4'-P-C4' energy: -29.799
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -35.621
Dist. restrs. and SS energy: 1.613 (S_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: 157
Temperature: 1.250000
Total energy: -380.848052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.848052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.095836 (E_RNA)
where:
Base-Base interactions energy: -235.570
where: short stacking energy: -117.230
Base-Backbone interact. energy: -0.241
local terms energy: -147.285536
where:
bonds (distance) C4'-P energy: -30.745
bonds (distance) P-C4' energy: -35.821
flat angles C4'-P-C4' energy: -35.938
flat angles P-C4'-P energy: -16.501
tors. eta vs tors. theta energy: -28.281
Dist. restrs. and SS energy: 2.248 (S_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: 157
Temperature: 1.300000
Total energy: -293.617012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.617012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.305595 (E_RNA)
where:
Base-Base interactions energy: -171.204
where: short stacking energy: -84.108
Base-Backbone interact. energy: -0.399
local terms energy: -123.702503
where:
bonds (distance) C4'-P energy: -27.230
bonds (distance) P-C4' energy: -30.887
flat angles C4'-P-C4' energy: -26.136
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -18.216
Dist. restrs. and SS energy: 1.689 (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: 5
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -357.047967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.047967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.702527 (E_RNA)
where:
Base-Base interactions energy: -227.020
where: short stacking energy: -103.191
Base-Backbone interact. energy: -0.074
local terms energy: -131.683899
where:
bonds (distance) C4'-P energy: -20.142
bonds (distance) P-C4' energy: -32.250
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -20.895
tors. eta vs tors. theta energy: -25.344
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -589.617726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.617726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.196318 (E_RNA)
where:
Base-Base interactions energy: -401.258
where: short stacking energy: -180.008
Base-Backbone interact. energy: -0.700
local terms energy: -190.238355
where:
bonds (distance) C4'-P energy: -36.958
bonds (distance) P-C4' energy: -29.961
flat angles C4'-P-C4' energy: -39.122
flat angles P-C4'-P energy: -26.869
tors. eta vs tors. theta energy: -57.329
Dist. restrs. and SS energy: 2.579 (S_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: 158
Temperature: 0.950000
Total energy: -562.962785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.962785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.674148 (E_RNA)
where:
Base-Base interactions energy: -383.050
where: short stacking energy: -169.983
Base-Backbone interact. energy: 0.579
local terms energy: -183.203472
where:
bonds (distance) C4'-P energy: -35.708
bonds (distance) P-C4' energy: -34.864
flat angles C4'-P-C4' energy: -34.782
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -52.811
Dist. restrs. and SS energy: 2.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -530.099524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.099524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.642492 (E_RNA)
where:
Base-Base interactions energy: -352.919
where: short stacking energy: -150.663
Base-Backbone interact. energy: -0.207
local terms energy: -179.516390
where:
bonds (distance) C4'-P energy: -35.511
bonds (distance) P-C4' energy: -35.431
flat angles C4'-P-C4' energy: -34.702
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -50.751
Dist. restrs. and SS energy: 2.543 (S_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: 158
Temperature: 1.050000
Total energy: -511.888780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.888780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.189194 (E_RNA)
where:
Base-Base interactions energy: -345.652
where: short stacking energy: -150.120
Base-Backbone interact. energy: -0.288
local terms energy: -168.249365
where:
bonds (distance) C4'-P energy: -36.390
bonds (distance) P-C4' energy: -29.760
flat angles C4'-P-C4' energy: -33.729
flat angles P-C4'-P energy: -24.140
tors. eta vs tors. theta energy: -44.231
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -491.794228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.794228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.405526 (E_RNA)
where:
Base-Base interactions energy: -330.128
where: short stacking energy: -145.474
Base-Backbone interact. energy: 0.577
local terms energy: -164.855226
where:
bonds (distance) C4'-P energy: -32.140
bonds (distance) P-C4' energy: -35.664
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -15.575
tors. eta vs tors. theta energy: -50.205
Dist. restrs. and SS energy: 2.611 (S_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: 158
Temperature: 1.150000
Total energy: -501.989680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.989680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.600590 (E_RNA)
where:
Base-Base interactions energy: -344.090
where: short stacking energy: -156.139
Base-Backbone interact. energy: -0.881
local terms energy: -158.630189
where:
bonds (distance) C4'-P energy: -23.591
bonds (distance) P-C4' energy: -33.518
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -52.150
Dist. restrs. and SS energy: 1.611 (S_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: 158
Temperature: 1.200000
Total energy: -394.494568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.494568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.564529 (E_RNA)
where:
Base-Base interactions energy: -262.526
where: short stacking energy: -112.548
Base-Backbone interact. energy: -0.886
local terms energy: -134.609874
where:
bonds (distance) C4'-P energy: -25.024
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -35.909
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -26.300
Dist. restrs. and SS energy: 3.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -431.758059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.758059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.090800 (E_RNA)
where:
Base-Base interactions energy: -299.330
where: short stacking energy: -114.625
Base-Backbone interact. energy: -1.426
local terms energy: -133.335753
where:
bonds (distance) C4'-P energy: -23.744
bonds (distance) P-C4' energy: -33.748
flat angles C4'-P-C4' energy: -28.109
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -32.579
Dist. restrs. and SS energy: 2.333 (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: 5
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -350.116404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.116404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.934506 (E_RNA)
where:
Base-Base interactions energy: -225.544
where: short stacking energy: -96.772
Base-Backbone interact. energy: -1.056
local terms energy: -126.106298
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -34.630
flat angles C4'-P-C4' energy: -19.944
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -25.519
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -273.474491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.474491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.013833 (E_RNA)
where:
Base-Base interactions energy: -163.390
where: short stacking energy: -74.633
Base-Backbone interact. energy: 0.576
local terms energy: -114.199741
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -39.828
flat angles C4'-P-C4' energy: -20.755
flat angles P-C4'-P energy: -15.952
tors. eta vs tors. theta energy: -10.723
Dist. restrs. and SS energy: 3.539 (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: 6
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -585.919979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.919979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.123144 (E_RNA)
where:
Base-Base interactions energy: -397.088
where: short stacking energy: -184.886
Base-Backbone interact. energy: -0.111
local terms energy: -190.923914
where:
bonds (distance) C4'-P energy: -26.546
bonds (distance) P-C4' energy: -33.113
flat angles C4'-P-C4' energy: -42.251
flat angles P-C4'-P energy: -30.035
tors. eta vs tors. theta energy: -58.979
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -568.719109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.719109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.064283 (E_RNA)
where:
Base-Base interactions energy: -396.236
where: short stacking energy: -177.892
Base-Backbone interact. energy: -0.047
local terms energy: -174.780877
where:
bonds (distance) C4'-P energy: -33.833
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -56.187
Dist. restrs. and SS energy: 2.345 (S_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: 159
Temperature: 1.000000
Total energy: -538.498748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.498748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.963944 (E_RNA)
where:
Base-Base interactions energy: -369.737
where: short stacking energy: -165.684
Base-Backbone interact. energy: -0.079
local terms energy: -172.157424
where:
bonds (distance) C4'-P energy: -30.338
bonds (distance) P-C4' energy: -31.834
flat angles C4'-P-C4' energy: -36.261
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -51.535
Dist. restrs. and SS energy: 3.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -535.924459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.924459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.048149 (E_RNA)
where:
Base-Base interactions energy: -354.165
where: short stacking energy: -148.014
Base-Backbone interact. energy: -0.711
local terms energy: -183.172265
where:
bonds (distance) C4'-P energy: -34.060
bonds (distance) P-C4' energy: -37.217
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -27.252
tors. eta vs tors. theta energy: -51.906
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -509.794044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.794044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.512073 (E_RNA)
where:
Base-Base interactions energy: -346.305
where: short stacking energy: -147.244
Base-Backbone interact. energy: -0.481
local terms energy: -165.232375
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -28.921
flat angles C4'-P-C4' energy: -34.898
flat angles P-C4'-P energy: -28.132
tors. eta vs tors. theta energy: -45.213
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -477.932726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.932726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.494453 (E_RNA)
where:
Base-Base interactions energy: -331.973
where: short stacking energy: -139.234
Base-Backbone interact. energy: -0.219
local terms energy: -149.302433
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -30.224
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -27.814
tors. eta vs tors. theta energy: -34.346
Dist. restrs. and SS energy: 3.562 (S_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: 159
Temperature: 1.200000
Total energy: -419.934324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.934324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.010010 (E_RNA)
where:
Base-Base interactions energy: -270.086
where: short stacking energy: -118.472
Base-Backbone interact. energy: -0.329
local terms energy: -151.595590
where:
bonds (distance) C4'-P energy: -29.286
bonds (distance) P-C4' energy: -35.325
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -35.044
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -438.854974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.854974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.030755 (E_RNA)
where:
Base-Base interactions energy: -304.032
where: short stacking energy: -127.003
Base-Backbone interact. energy: 2.338
local terms energy: -138.605727
where:
bonds (distance) C4'-P energy: -22.074
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -38.898
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -369.059951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.059951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.556841 (E_RNA)
where:
Base-Base interactions energy: -234.139
where: short stacking energy: -114.927
Base-Backbone interact. energy: 0.050
local terms energy: -137.468486
where:
bonds (distance) C4'-P energy: -16.992
bonds (distance) P-C4' energy: -29.091
flat angles C4'-P-C4' energy: -32.627
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -40.949
Dist. restrs. and SS energy: 2.497 (S_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: 159
Temperature: 1.350000
Total energy: -234.716260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.716260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.036474 (E_RNA)
where:
Base-Base interactions energy: -122.637
where: short stacking energy: -68.576
Base-Backbone interact. energy: -0.816
local terms energy: -117.065675
where:
bonds (distance) C4'-P energy: -34.030
bonds (distance) P-C4' energy: -33.442
flat angles C4'-P-C4' energy: -26.771
flat angles P-C4'-P energy: -11.260
tors. eta vs tors. theta energy: -11.562
Dist. restrs. and SS energy: 4.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -594.730365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.730365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.741933 (E_RNA)
where:
Base-Base interactions energy: -397.353
where: short stacking energy: -176.645
Base-Backbone interact. energy: -0.866
local terms energy: -198.523723
where:
bonds (distance) C4'-P energy: -33.297
bonds (distance) P-C4' energy: -36.029
flat angles C4'-P-C4' energy: -37.076
flat angles P-C4'-P energy: -33.394
tors. eta vs tors. theta energy: -58.728
Dist. restrs. and SS energy: 2.012 (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: 10
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -582.523503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.523503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.613458 (E_RNA)
where:
Base-Base interactions energy: -389.254
where: short stacking energy: -159.633
Base-Backbone interact. energy: -0.575
local terms energy: -195.784719
where:
bonds (distance) C4'-P energy: -39.146
bonds (distance) P-C4' energy: -40.009
flat angles C4'-P-C4' energy: -32.345
flat angles P-C4'-P energy: -29.306
tors. eta vs tors. theta energy: -54.979
Dist. restrs. and SS energy: 3.090 (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: 9
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -539.196020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.196020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.324394 (E_RNA)
where:
Base-Base interactions energy: -377.446
where: short stacking energy: -159.219
Base-Backbone interact. energy: -0.261
local terms energy: -163.617589
where:
bonds (distance) C4'-P energy: -33.056
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -51.777
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -536.907262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.907262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.387536 (E_RNA)
where:
Base-Base interactions energy: -366.448
where: short stacking energy: -159.868
Base-Backbone interact. energy: -0.146
local terms energy: -173.395978
where:
bonds (distance) C4'-P energy: -32.055
bonds (distance) P-C4' energy: -35.727
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -28.270
tors. eta vs tors. theta energy: -47.967
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -515.080689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.080689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.046983 (E_RNA)
where:
Base-Base interactions energy: -349.081
where: short stacking energy: -149.869
Base-Backbone interact. energy: 1.984
local terms energy: -170.950767
where:
bonds (distance) C4'-P energy: -30.051
bonds (distance) P-C4' energy: -31.902
flat angles C4'-P-C4' energy: -37.871
flat angles P-C4'-P energy: -26.976
tors. eta vs tors. theta energy: -44.150
Dist. restrs. and SS energy: 2.966 (S_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: 160
Temperature: 1.150000
Total energy: -463.586841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.586841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.570945 (E_RNA)
where:
Base-Base interactions energy: -318.857
where: short stacking energy: -140.745
Base-Backbone interact. energy: 5.204
local terms energy: -152.918234
where:
bonds (distance) C4'-P energy: -21.841
bonds (distance) P-C4' energy: -35.836
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -21.414
tors. eta vs tors. theta energy: -42.616
Dist. restrs. and SS energy: 2.984 (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: 3
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -429.465821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.465821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.919408 (E_RNA)
where:
Base-Base interactions energy: -285.878
where: short stacking energy: -127.358
Base-Backbone interact. energy: -0.681
local terms energy: -145.097289
where:
bonds (distance) C4'-P energy: -29.316
bonds (distance) P-C4' energy: -26.619
flat angles C4'-P-C4' energy: -33.489
flat angles P-C4'-P energy: -20.528
tors. eta vs tors. theta energy: -35.145
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -394.506038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.506038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.508199 (E_RNA)
where:
Base-Base interactions energy: -253.954
where: short stacking energy: -113.375
Base-Backbone interact. energy: -0.511
local terms energy: -142.043850
where:
bonds (distance) C4'-P energy: -32.831
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -28.378
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -27.795
Dist. restrs. and SS energy: 2.002 (S_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: -357.714026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.714026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.359772 (E_RNA)
where:
Base-Base interactions energy: -231.330
where: short stacking energy: -95.337
Base-Backbone interact. energy: -0.172
local terms energy: -127.857777
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -21.388
flat angles P-C4'-P energy: -26.475
tors. eta vs tors. theta energy: -24.546
Dist. restrs. and SS energy: 1.646 (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: 8
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -259.393510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.393510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.692860 (E_RNA)
where:
Base-Base interactions energy: -152.801
where: short stacking energy: -62.759
Base-Backbone interact. energy: -0.456
local terms energy: -108.436348
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -24.827
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -12.220
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -591.402508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.402508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.375887 (E_RNA)
where:
Base-Base interactions energy: -402.667
where: short stacking energy: -186.973
Base-Backbone interact. energy: -0.025
local terms energy: -190.684248
where:
bonds (distance) C4'-P energy: -32.632
bonds (distance) P-C4' energy: -34.970
flat angles C4'-P-C4' energy: -36.582
flat angles P-C4'-P energy: -29.566
tors. eta vs tors. theta energy: -56.934
Dist. restrs. and SS energy: 1.973 (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: 10
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -573.680217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.680217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.198921 (E_RNA)
where:
Base-Base interactions energy: -392.568
where: short stacking energy: -175.147
Base-Backbone interact. energy: -0.788
local terms energy: -184.043326
where:
bonds (distance) C4'-P energy: -32.124
bonds (distance) P-C4' energy: -33.945
flat angles C4'-P-C4' energy: -37.139
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -55.513
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -531.631988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.631988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.320107 (E_RNA)
where:
Base-Base interactions energy: -362.819
where: short stacking energy: -163.031
Base-Backbone interact. energy: -0.099
local terms energy: -170.401970
where:
bonds (distance) C4'-P energy: -31.550
bonds (distance) P-C4' energy: -28.264
flat angles C4'-P-C4' energy: -29.199
flat angles P-C4'-P energy: -27.473
tors. eta vs tors. theta energy: -53.917
Dist. restrs. and SS energy: 1.688 (S_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: 161
Temperature: 1.050000
Total energy: -528.805743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.805743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.485581 (E_RNA)
where:
Base-Base interactions energy: -356.397
where: short stacking energy: -156.784
Base-Backbone interact. energy: -1.172
local terms energy: -173.916079
where:
bonds (distance) C4'-P energy: -25.442
bonds (distance) P-C4' energy: -36.813
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -31.012
tors. eta vs tors. theta energy: -50.314
Dist. restrs. and SS energy: 2.680 (S_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: 161
Temperature: 1.100000
Total energy: -498.785073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.785073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.791267 (E_RNA)
where:
Base-Base interactions energy: -342.182
where: short stacking energy: -147.807
Base-Backbone interact. energy: -0.478
local terms energy: -159.323283
where:
bonds (distance) C4'-P energy: -31.596
bonds (distance) P-C4' energy: -33.848
flat angles C4'-P-C4' energy: -36.380
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -40.212
Dist. restrs. and SS energy: 3.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -453.568654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.568654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.452899 (E_RNA)
where:
Base-Base interactions energy: -306.972
where: short stacking energy: -125.994
Base-Backbone interact. energy: -0.259
local terms energy: -148.222253
where:
bonds (distance) C4'-P energy: -23.533
bonds (distance) P-C4' energy: -32.587
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -39.230
Dist. restrs. and SS energy: 1.884 (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: 3
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -412.548276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.548276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.975923 (E_RNA)
where:
Base-Base interactions energy: -272.097
where: short stacking energy: -103.787
Base-Backbone interact. energy: -0.539
local terms energy: -142.339663
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -32.557
flat angles C4'-P-C4' energy: -34.471
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -28.394
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -370.312173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.312173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.437654 (E_RNA)
where:
Base-Base interactions energy: -241.033
where: short stacking energy: -110.688
Base-Backbone interact. energy: -0.212
local terms energy: -131.192376
where:
bonds (distance) C4'-P energy: -24.316
bonds (distance) P-C4' energy: -26.883
flat angles C4'-P-C4' energy: -38.530
flat angles P-C4'-P energy: -16.544
tors. eta vs tors. theta energy: -24.920
Dist. restrs. and SS energy: 2.125 (S_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: -391.931087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.931087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.486305 (E_RNA)
where:
Base-Base interactions energy: -250.571
where: short stacking energy: -114.978
Base-Backbone interact. energy: -0.187
local terms energy: -142.728265
where:
bonds (distance) C4'-P energy: -26.200
bonds (distance) P-C4' energy: -28.599
flat angles C4'-P-C4' energy: -28.459
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -33.766
Dist. restrs. and SS energy: 1.555 (S_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: 161
Temperature: 1.350000
Total energy: -281.400066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.400066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.872018 (E_RNA)
where:
Base-Base interactions energy: -177.832
where: short stacking energy: -86.052
Base-Backbone interact. energy: 0.762
local terms energy: -106.801962
where:
bonds (distance) C4'-P energy: -20.221
bonds (distance) P-C4' energy: -16.954
flat angles C4'-P-C4' energy: -31.652
flat angles P-C4'-P energy: -21.910
tors. eta vs tors. theta energy: -16.065
Dist. restrs. and SS energy: 2.472 (S_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: 162
Temperature: 0.900000
Total energy: -590.389163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.389163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.979116 (E_RNA)
where:
Base-Base interactions energy: -403.189
where: short stacking energy: -181.516
Base-Backbone interact. energy: -0.940
local terms energy: -188.849933
where:
bonds (distance) C4'-P energy: -35.733
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -40.169
flat angles P-C4'-P energy: -22.279
tors. eta vs tors. theta energy: -61.237
Dist. restrs. and SS energy: 2.590 (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: 162
Temperature: 0.950000
Total energy: -578.019781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.019781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.015023 (E_RNA)
where:
Base-Base interactions energy: -387.933
where: short stacking energy: -175.462
Base-Backbone interact. energy: -0.836
local terms energy: -191.433959
where:
bonds (distance) C4'-P energy: -35.367
bonds (distance) P-C4' energy: -31.882
flat angles C4'-P-C4' energy: -38.007
flat angles P-C4'-P energy: -29.050
tors. eta vs tors. theta energy: -57.128
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -548.113002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.113002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.502725 (E_RNA)
where:
Base-Base interactions energy: -369.202
where: short stacking energy: -167.058
Base-Backbone interact. energy: -0.915
local terms energy: -180.386109
where:
bonds (distance) C4'-P energy: -33.652
bonds (distance) P-C4' energy: -34.230
flat angles C4'-P-C4' energy: -34.875
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -55.379
Dist. restrs. and SS energy: 2.390 (S_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: 162
Temperature: 1.050000
Total energy: -518.482243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.482243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.762241 (E_RNA)
where:
Base-Base interactions energy: -359.324
where: short stacking energy: -143.869
Base-Backbone interact. energy: -0.097
local terms energy: -161.340481
where:
bonds (distance) C4'-P energy: -33.075
bonds (distance) P-C4' energy: -23.694
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -28.707
tors. eta vs tors. theta energy: -43.570
Dist. restrs. and SS energy: 2.280 (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: 4
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -482.036595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.036595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.439936 (E_RNA)
where:
Base-Base interactions energy: -325.240
where: short stacking energy: -148.517
Base-Backbone interact. energy: -0.748
local terms energy: -157.452026
where:
bonds (distance) C4'-P energy: -33.881
bonds (distance) P-C4' energy: -34.875
flat angles C4'-P-C4' energy: -24.253
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -41.722
Dist. restrs. and SS energy: 1.403 (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: 2
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -464.894923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.894923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.026819 (E_RNA)
where:
Base-Base interactions energy: -333.707
where: short stacking energy: -151.244
Base-Backbone interact. energy: 1.319
local terms energy: -134.638711
where:
bonds (distance) C4'-P energy: -34.839
bonds (distance) P-C4' energy: -20.747
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -10.130
tors. eta vs tors. theta energy: -40.122
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -432.500841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.500841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.781296 (E_RNA)
where:
Base-Base interactions energy: -293.907
where: short stacking energy: -139.826
Base-Backbone interact. energy: 0.211
local terms energy: -141.845982
where:
bonds (distance) C4'-P energy: -24.283
bonds (distance) P-C4' energy: -25.980
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -37.083
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -331.461965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.461965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.747428 (E_RNA)
where:
Base-Base interactions energy: -207.584
where: short stacking energy: -95.984
Base-Backbone interact. energy: -0.271
local terms energy: -127.025049
where:
bonds (distance) C4'-P energy: -30.366
bonds (distance) P-C4' energy: -31.787
flat angles C4'-P-C4' energy: -26.711
flat angles P-C4'-P energy: -16.340
tors. eta vs tors. theta energy: -21.821
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -378.472614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.472614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.845788 (E_RNA)
where:
Base-Base interactions energy: -241.975
where: short stacking energy: -100.754
Base-Backbone interact. energy: 0.328
local terms energy: -139.376354
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -33.017
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -25.915
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -275.695565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.695565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.976132 (E_RNA)
where:
Base-Base interactions energy: -170.574
where: short stacking energy: -91.160
Base-Backbone interact. energy: 3.559
local terms energy: -110.961526
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -28.774
flat angles C4'-P-C4' energy: -25.175
flat angles P-C4'-P energy: -13.044
tors. eta vs tors. theta energy: -20.495
Dist. restrs. and SS energy: 2.281 (S_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: -579.484684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.484684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.185995 (E_RNA)
where:
Base-Base interactions energy: -394.165
where: short stacking energy: -185.331
Base-Backbone interact. energy: -0.613
local terms energy: -187.407982
where:
bonds (distance) C4'-P energy: -30.225
bonds (distance) P-C4' energy: -34.122
flat angles C4'-P-C4' energy: -40.010
flat angles P-C4'-P energy: -23.475
tors. eta vs tors. theta energy: -59.576
Dist. restrs. and SS energy: 2.701 (S_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: 163
Temperature: 0.950000
Total energy: -580.735548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.735548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.930027 (E_RNA)
where:
Base-Base interactions energy: -395.355
where: short stacking energy: -175.591
Base-Backbone interact. energy: 0.129
local terms energy: -186.703852
where:
bonds (distance) C4'-P energy: -26.597
bonds (distance) P-C4' energy: -38.363
flat angles C4'-P-C4' energy: -37.421
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -59.637
Dist. restrs. and SS energy: 1.194 (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: 1
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -551.964739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.964739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.685558 (E_RNA)
where:
Base-Base interactions energy: -369.194
where: short stacking energy: -153.120
Base-Backbone interact. energy: -0.068
local terms energy: -184.985450
where:
bonds (distance) C4'-P energy: -37.208
bonds (distance) P-C4' energy: -39.135
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -54.478
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -518.113022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.113022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.383633 (E_RNA)
where:
Base-Base interactions energy: -358.198
where: short stacking energy: -156.927
Base-Backbone interact. energy: -0.326
local terms energy: -161.860245
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -36.507
flat angles C4'-P-C4' energy: -33.766
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -47.113
Dist. restrs. and SS energy: 2.271 (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: 4
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -490.388766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.388766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.883074 (E_RNA)
where:
Base-Base interactions energy: -322.481
where: short stacking energy: -131.268
Base-Backbone interact. energy: 0.033
local terms energy: -169.434977
where:
bonds (distance) C4'-P energy: -37.533
bonds (distance) P-C4' energy: -34.108
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -44.773
Dist. restrs. and SS energy: 1.494 (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: 2
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -503.662226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.662226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.682760 (E_RNA)
where:
Base-Base interactions energy: -345.385
where: short stacking energy: -151.451
Base-Backbone interact. energy: -1.425
local terms energy: -158.873189
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -30.638
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -46.276
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -424.970998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.970998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.267592 (E_RNA)
where:
Base-Base interactions energy: -301.002
where: short stacking energy: -123.358
Base-Backbone interact. energy: -0.470
local terms energy: -125.359943
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -25.495
flat angles C4'-P-C4' energy: -28.145
flat angles P-C4'-P energy: -16.098
tors. eta vs tors. theta energy: -30.330
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -359.540932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.540932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.889600 (E_RNA)
where:
Base-Base interactions energy: -233.693
where: short stacking energy: -96.188
Base-Backbone interact. energy: -0.619
local terms energy: -127.577362
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -34.046
flat angles C4'-P-C4' energy: -20.041
flat angles P-C4'-P energy: -26.293
tors. eta vs tors. theta energy: -21.906
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -330.306448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.306448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.464624 (E_RNA)
where:
Base-Base interactions energy: -202.720
where: short stacking energy: -91.706
Base-Backbone interact. energy: -0.983
local terms energy: -128.761962
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -25.141
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -18.918
tors. eta vs tors. theta energy: -25.421
Dist. restrs. and SS energy: 2.158 (S_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: 163
Temperature: 1.350000
Total energy: -228.082940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.082940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.370681 (E_RNA)
where:
Base-Base interactions energy: -136.189
where: short stacking energy: -64.347
Base-Backbone interact. energy: -1.899
local terms energy: -103.282601
where:
bonds (distance) C4'-P energy: -23.907
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -13.432
tors. eta vs tors. theta energy: -8.737
Dist. restrs. and SS energy: 13.288 (S_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: 164
Temperature: 0.900000
Total energy: -592.167732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.167732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.467213 (E_RNA)
where:
Base-Base interactions energy: -406.419
where: short stacking energy: -185.510
Base-Backbone interact. energy: -0.007
local terms energy: -188.868825
where:
bonds (distance) C4'-P energy: -28.375
bonds (distance) P-C4' energy: -37.718
flat angles C4'-P-C4' energy: -37.536
flat angles P-C4'-P energy: -27.174
tors. eta vs tors. theta energy: -58.066
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -584.908665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.908665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.903740 (E_RNA)
where:
Base-Base interactions energy: -401.975
where: short stacking energy: -175.665
Base-Backbone interact. energy: -0.283
local terms energy: -185.645232
where:
bonds (distance) C4'-P energy: -34.064
bonds (distance) P-C4' energy: -34.510
flat angles C4'-P-C4' energy: -39.909
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -57.290
Dist. restrs. and SS energy: 2.995 (S_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: 164
Temperature: 1.000000
Total energy: -544.078549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.078549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.853209 (E_RNA)
where:
Base-Base interactions energy: -366.906
where: short stacking energy: -153.178
Base-Backbone interact. energy: -1.815
local terms energy: -177.132780
where:
bonds (distance) C4'-P energy: -30.614
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -38.633
flat angles P-C4'-P energy: -21.707
tors. eta vs tors. theta energy: -55.860
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -514.317273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.317273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.443548 (E_RNA)
where:
Base-Base interactions energy: -349.598
where: short stacking energy: -152.952
Base-Backbone interact. energy: -0.002
local terms energy: -167.843557
where:
bonds (distance) C4'-P energy: -28.308
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -37.673
flat angles P-C4'-P energy: -22.271
tors. eta vs tors. theta energy: -49.107
Dist. restrs. and SS energy: 3.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -522.803653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.803653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.160037 (E_RNA)
where:
Base-Base interactions energy: -361.317
where: short stacking energy: -157.538
Base-Backbone interact. energy: -0.037
local terms energy: -163.806330
where:
bonds (distance) C4'-P energy: -26.614
bonds (distance) P-C4' energy: -30.649
flat angles C4'-P-C4' energy: -36.294
flat angles P-C4'-P energy: -23.861
tors. eta vs tors. theta energy: -46.389
Dist. restrs. and SS energy: 2.356 (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: 4
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -489.105186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.105186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.665602 (E_RNA)
where:
Base-Base interactions energy: -325.726
where: short stacking energy: -130.212
Base-Backbone interact. energy: -0.479
local terms energy: -165.460407
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -32.764
flat angles C4'-P-C4' energy: -38.199
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -44.417
Dist. restrs. and SS energy: 2.560 (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: 3
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -427.092178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.092178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.554558 (E_RNA)
where:
Base-Base interactions energy: -291.605
where: short stacking energy: -135.021
Base-Backbone interact. energy: 1.969
local terms energy: -138.918185
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -17.206
tors. eta vs tors. theta energy: -36.147
Dist. restrs. and SS energy: 1.462 (S_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: 164
Temperature: 1.250000
Total energy: -359.293152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.293152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.442415 (E_RNA)
where:
Base-Base interactions energy: -230.972
where: short stacking energy: -100.216
Base-Backbone interact. energy: -0.240
local terms energy: -131.231251
where:
bonds (distance) C4'-P energy: -28.737
bonds (distance) P-C4' energy: -31.396
flat angles C4'-P-C4' energy: -26.182
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -25.897
Dist. restrs. and SS energy: 3.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -334.383082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.383082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.625944 (E_RNA)
where:
Base-Base interactions energy: -203.466
where: short stacking energy: -94.278
Base-Backbone interact. energy: -0.354
local terms energy: -131.805867
where:
bonds (distance) C4'-P energy: -24.096
bonds (distance) P-C4' energy: -37.307
flat angles C4'-P-C4' energy: -26.972
flat angles P-C4'-P energy: -17.668
tors. eta vs tors. theta energy: -25.763
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -204.027020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.027020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.989956 (E_RNA)
where:
Base-Base interactions energy: -119.422
where: short stacking energy: -52.035
Base-Backbone interact. energy: -0.844
local terms energy: -95.724739
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -22.139
flat angles P-C4'-P energy: -12.298
tors. eta vs tors. theta energy: -0.097
Dist. restrs. and SS energy: 11.963 (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: 6
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -581.523166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.523166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.480497 (E_RNA)
where:
Base-Base interactions energy: -410.134
where: short stacking energy: -178.722
Base-Backbone interact. energy: -0.123
local terms energy: -173.223508
where:
bonds (distance) C4'-P energy: -30.077
bonds (distance) P-C4' energy: -36.116
flat angles C4'-P-C4' energy: -34.698
flat angles P-C4'-P energy: -18.720
tors. eta vs tors. theta energy: -53.613
Dist. restrs. and SS energy: 1.957 (S_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: 165
Temperature: 0.950000
Total energy: -578.902039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.902039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.612619 (E_RNA)
where:
Base-Base interactions energy: -387.213
where: short stacking energy: -168.812
Base-Backbone interact. energy: -0.034
local terms energy: -193.365198
where:
bonds (distance) C4'-P energy: -35.360
bonds (distance) P-C4' energy: -39.201
flat angles C4'-P-C4' energy: -36.616
flat angles P-C4'-P energy: -24.796
tors. eta vs tors. theta energy: -57.392
Dist. restrs. and SS energy: 1.711 (S_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: 165
Temperature: 1.000000
Total energy: -546.745442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.745442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.047485 (E_RNA)
where:
Base-Base interactions energy: -382.760
where: short stacking energy: -160.059
Base-Backbone interact. energy: -0.610
local terms energy: -166.427119
where:
bonds (distance) C4'-P energy: -32.042
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -35.190
flat angles P-C4'-P energy: -14.563
tors. eta vs tors. theta energy: -53.722
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -522.942870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.942870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.730143 (E_RNA)
where:
Base-Base interactions energy: -355.191
where: short stacking energy: -143.446
Base-Backbone interact. energy: -0.481
local terms energy: -170.058245
where:
bonds (distance) C4'-P energy: -34.331
bonds (distance) P-C4' energy: -34.005
flat angles C4'-P-C4' energy: -35.027
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -44.532
Dist. restrs. and SS energy: 2.787 (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: 9
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -484.565940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.565940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.677195 (E_RNA)
where:
Base-Base interactions energy: -323.037
where: short stacking energy: -141.778
Base-Backbone interact. energy: 0.129
local terms energy: -163.769803
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -28.082
flat angles C4'-P-C4' energy: -37.206
flat angles P-C4'-P energy: -29.727
tors. eta vs tors. theta energy: -44.647
Dist. restrs. and SS energy: 2.111 (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: 4
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -464.316796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.316796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.790109 (E_RNA)
where:
Base-Base interactions energy: -314.886
where: short stacking energy: -129.779
Base-Backbone interact. energy: -0.492
local terms energy: -152.515805
where:
bonds (distance) C4'-P energy: -35.264
bonds (distance) P-C4' energy: -32.743
flat angles C4'-P-C4' energy: -29.090
flat angles P-C4'-P energy: -22.757
tors. eta vs tors. theta energy: -32.663
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -428.133795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.133795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.684320 (E_RNA)
where:
Base-Base interactions energy: -298.599
where: short stacking energy: -130.691
Base-Backbone interact. energy: -0.552
local terms energy: -130.534128
where:
bonds (distance) C4'-P energy: -25.706
bonds (distance) P-C4' energy: -23.490
flat angles C4'-P-C4' energy: -26.658
flat angles P-C4'-P energy: -20.155
tors. eta vs tors. theta energy: -34.524
Dist. restrs. and SS energy: 1.551 (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: 7
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -354.141712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.141712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.006999 (E_RNA)
where:
Base-Base interactions energy: -226.357
where: short stacking energy: -102.405
Base-Backbone interact. energy: -0.359
local terms energy: -129.290772
where:
bonds (distance) C4'-P energy: -37.449
bonds (distance) P-C4' energy: -30.951
flat angles C4'-P-C4' energy: -22.350
flat angles P-C4'-P energy: -17.652
tors. eta vs tors. theta energy: -20.889
Dist. restrs. and SS energy: 1.865 (S_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: -330.292843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.292843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.958892 (E_RNA)
where:
Base-Base interactions energy: -221.867
where: short stacking energy: -98.336
Base-Backbone interact. energy: -0.446
local terms energy: -111.645885
where:
bonds (distance) C4'-P energy: -19.562
bonds (distance) P-C4' energy: -28.880
flat angles C4'-P-C4' energy: -26.471
flat angles P-C4'-P energy: -15.881
tors. eta vs tors. theta energy: -20.852
Dist. restrs. and SS energy: 3.666 (S_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: 165
Temperature: 1.350000
Total energy: -259.736624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.736624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.034240 (E_RNA)
where:
Base-Base interactions energy: -146.706
where: short stacking energy: -68.521
Base-Backbone interact. energy: -0.488
local terms energy: -118.096360
where:
bonds (distance) C4'-P energy: -27.331
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -20.460
flat angles P-C4'-P energy: -22.629
tors. eta vs tors. theta energy: -15.410
Dist. restrs. and SS energy: 5.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -593.674460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.674460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.735293 (E_RNA)
where:
Base-Base interactions energy: -399.278
where: short stacking energy: -193.048
Base-Backbone interact. energy: -0.168
local terms energy: -196.994267
where:
bonds (distance) C4'-P energy: -36.607
bonds (distance) P-C4' energy: -36.518
flat angles C4'-P-C4' energy: -39.951
flat angles P-C4'-P energy: -26.508
tors. eta vs tors. theta energy: -57.410
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -577.367858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.367858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.733038 (E_RNA)
where:
Base-Base interactions energy: -395.965
where: short stacking energy: -168.951
Base-Backbone interact. energy: -0.141
local terms energy: -183.626631
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -38.645
flat angles C4'-P-C4' energy: -39.493
flat angles P-C4'-P energy: -25.860
tors. eta vs tors. theta energy: -55.410
Dist. restrs. and SS energy: 2.365 (S_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: 166
Temperature: 1.000000
Total energy: -551.287755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.287755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.159421 (E_RNA)
where:
Base-Base interactions energy: -378.047
where: short stacking energy: -169.466
Base-Backbone interact. energy: -0.174
local terms energy: -174.938337
where:
bonds (distance) C4'-P energy: -33.350
bonds (distance) P-C4' energy: -29.997
flat angles C4'-P-C4' energy: -37.707
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -49.139
Dist. restrs. and SS energy: 1.872 (S_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: 166
Temperature: 1.050000
Total energy: -513.574331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.574331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.730991 (E_RNA)
where:
Base-Base interactions energy: -353.458
where: short stacking energy: -149.353
Base-Backbone interact. energy: -0.428
local terms energy: -161.844342
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -36.300
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -25.403
tors. eta vs tors. theta energy: -45.334
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -478.986118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.986118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.617240 (E_RNA)
where:
Base-Base interactions energy: -313.465
where: short stacking energy: -133.383
Base-Backbone interact. energy: -0.567
local terms energy: -167.359993
where:
bonds (distance) C4'-P energy: -25.426
bonds (distance) P-C4' energy: -35.196
flat angles C4'-P-C4' energy: -44.434
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -38.886
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -474.855969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.855969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.632563 (E_RNA)
where:
Base-Base interactions energy: -326.294
where: short stacking energy: -134.433
Base-Backbone interact. energy: -0.110
local terms energy: -151.228437
where:
bonds (distance) C4'-P energy: -27.992
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -18.659
tors. eta vs tors. theta energy: -44.754
Dist. restrs. and SS energy: 2.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -419.334864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.334864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.630177 (E_RNA)
where:
Base-Base interactions energy: -287.931
where: short stacking energy: -119.984
Base-Backbone interact. energy: -0.152
local terms energy: -132.547866
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -23.074
flat angles C4'-P-C4' energy: -35.672
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -25.760
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -323.997388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.997388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.996212 (E_RNA)
where:
Base-Base interactions energy: -204.003
where: short stacking energy: -110.371
Base-Backbone interact. energy: 3.090
local terms energy: -125.146321
where:
bonds (distance) C4'-P energy: -32.996
bonds (distance) P-C4' energy: -25.703
flat angles C4'-P-C4' energy: -25.107
flat angles P-C4'-P energy: -15.833
tors. eta vs tors. theta energy: -25.508
Dist. restrs. and SS energy: 1.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -314.936966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.936966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.952628 (E_RNA)
where:
Base-Base interactions energy: -192.912
where: short stacking energy: -85.892
Base-Backbone interact. energy: -0.874
local terms energy: -129.516753
where:
bonds (distance) C4'-P energy: -32.423
bonds (distance) P-C4' energy: -32.465
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -17.421
tors. eta vs tors. theta energy: -17.338
Dist. restrs. and SS energy: 8.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -256.232905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.232905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.199429 (E_RNA)
where:
Base-Base interactions energy: -145.656
where: short stacking energy: -67.825
Base-Backbone interact. energy: -1.106
local terms energy: -113.436770
where:
bonds (distance) C4'-P energy: -30.988
bonds (distance) P-C4' energy: -27.392
flat angles C4'-P-C4' energy: -22.505
flat angles P-C4'-P energy: -18.214
tors. eta vs tors. theta energy: -14.337
Dist. restrs. and SS energy: 3.967 (S_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: 167
Temperature: 0.900000
Total energy: -574.826112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.826112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.381075 (E_RNA)
where:
Base-Base interactions energy: -388.996
where: short stacking energy: -175.755
Base-Backbone interact. energy: -1.151
local terms energy: -187.234258
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -35.920
flat angles C4'-P-C4' energy: -38.802
flat angles P-C4'-P energy: -28.369
tors. eta vs tors. theta energy: -52.869
Dist. restrs. and SS energy: 2.555 (S_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: 167
Temperature: 0.950000
Total energy: -568.127709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.127709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.294535 (E_RNA)
where:
Base-Base interactions energy: -379.706
where: short stacking energy: -153.317
Base-Backbone interact. energy: -0.135
local terms energy: -190.454183
where:
bonds (distance) C4'-P energy: -33.693
bonds (distance) P-C4' energy: -36.867
flat angles C4'-P-C4' energy: -36.885
flat angles P-C4'-P energy: -29.526
tors. eta vs tors. theta energy: -53.483
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -563.975696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.975696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.165136 (E_RNA)
where:
Base-Base interactions energy: -380.840
where: short stacking energy: -167.468
Base-Backbone interact. energy: -0.167
local terms energy: -184.158499
where:
bonds (distance) C4'-P energy: -32.054
bonds (distance) P-C4' energy: -35.225
flat angles C4'-P-C4' energy: -35.873
flat angles P-C4'-P energy: -27.581
tors. eta vs tors. theta energy: -53.426
Dist. restrs. and SS energy: 1.189 (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: 1
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -515.547002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.547002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.940747 (E_RNA)
where:
Base-Base interactions energy: -359.787
where: short stacking energy: -142.213
Base-Backbone interact. energy: -1.476
local terms energy: -157.907216
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -31.977
flat angles C4'-P-C4' energy: -37.223
flat angles P-C4'-P energy: -19.840
tors. eta vs tors. theta energy: -42.795
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -493.690027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.690027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.299395 (E_RNA)
where:
Base-Base interactions energy: -331.373
where: short stacking energy: -123.460
Base-Backbone interact. energy: 0.115
local terms energy: -165.725123
where:
bonds (distance) C4'-P energy: -32.877
bonds (distance) P-C4' energy: -37.121
flat angles C4'-P-C4' energy: -33.135
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -41.740
Dist. restrs. and SS energy: 2.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -445.752802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.752802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.663659 (E_RNA)
where:
Base-Base interactions energy: -306.229
where: short stacking energy: -116.969
Base-Backbone interact. energy: -0.262
local terms energy: -141.172989
where:
bonds (distance) C4'-P energy: -31.913
bonds (distance) P-C4' energy: -31.670
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -14.637
tors. eta vs tors. theta energy: -33.071
Dist. restrs. and SS energy: 1.911 (S_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: -468.560923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.560923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.818276 (E_RNA)
where:
Base-Base interactions energy: -315.859
where: short stacking energy: -132.185
Base-Backbone interact. energy: -0.393
local terms energy: -154.566728
where:
bonds (distance) C4'-P energy: -27.851
bonds (distance) P-C4' energy: -27.506
flat angles C4'-P-C4' energy: -36.526
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -38.788
Dist. restrs. and SS energy: 2.257 (S_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: 167
Temperature: 1.250000
Total energy: -327.303898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.303898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.314548 (E_RNA)
where:
Base-Base interactions energy: -222.757
where: short stacking energy: -93.486
Base-Backbone interact. energy: -0.994
local terms energy: -116.141309
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -38.342
flat angles C4'-P-C4' energy: -25.795
flat angles P-C4'-P energy: -18.331
tors. eta vs tors. theta energy: -17.539
Dist. restrs. and SS energy: 10.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -323.950074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.950074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.071141 (E_RNA)
where:
Base-Base interactions energy: -197.333
where: short stacking energy: -96.952
Base-Backbone interact. energy: -0.147
local terms energy: -128.591446
where:
bonds (distance) C4'-P energy: -33.994
bonds (distance) P-C4' energy: -31.523
flat angles C4'-P-C4' energy: -24.192
flat angles P-C4'-P energy: -18.077
tors. eta vs tors. theta energy: -20.805
Dist. restrs. and SS energy: 2.121 (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: 8
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -206.694213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.694213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.526744 (E_RNA)
where:
Base-Base interactions energy: -110.779
where: short stacking energy: -64.657
Base-Backbone interact. energy: 2.042
local terms energy: -105.790393
where:
bonds (distance) C4'-P energy: -32.353
bonds (distance) P-C4' energy: -21.992
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -13.674
tors. eta vs tors. theta energy: -11.588
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: 168
Temperature: 0.900000
Total energy: -579.895441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.895441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.529718 (E_RNA)
where:
Base-Base interactions energy: -387.879
where: short stacking energy: -178.509
Base-Backbone interact. energy: -0.205
local terms energy: -193.444972
where:
bonds (distance) C4'-P energy: -27.996
bonds (distance) P-C4' energy: -33.370
flat angles C4'-P-C4' energy: -39.175
flat angles P-C4'-P energy: -31.825
tors. eta vs tors. theta energy: -61.079
Dist. restrs. and SS energy: 1.634 (S_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: 168
Temperature: 0.950000
Total energy: -569.754080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.754080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.014058 (E_RNA)
where:
Base-Base interactions energy: -392.138
where: short stacking energy: -168.911
Base-Backbone interact. energy: -0.030
local terms energy: -178.846659
where:
bonds (distance) C4'-P energy: -34.784
bonds (distance) P-C4' energy: -32.495
flat angles C4'-P-C4' energy: -34.414
flat angles P-C4'-P energy: -22.187
tors. eta vs tors. theta energy: -54.967
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -572.270382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.270382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.025750 (E_RNA)
where:
Base-Base interactions energy: -385.852
where: short stacking energy: -172.344
Base-Backbone interact. energy: -0.024
local terms energy: -189.149317
where:
bonds (distance) C4'-P energy: -25.822
bonds (distance) P-C4' energy: -39.597
flat angles C4'-P-C4' energy: -36.977
flat angles P-C4'-P energy: -29.315
tors. eta vs tors. theta energy: -57.439
Dist. restrs. and SS energy: 2.755 (S_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: 168
Temperature: 1.050000
Total energy: -527.411643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.411643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.672967 (E_RNA)
where:
Base-Base interactions energy: -360.994
where: short stacking energy: -159.874
Base-Backbone interact. energy: 0.046
local terms energy: -168.724603
where:
bonds (distance) C4'-P energy: -26.768
bonds (distance) P-C4' energy: -32.515
flat angles C4'-P-C4' energy: -37.569
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -51.139
Dist. restrs. and SS energy: 2.261 (S_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: 168
Temperature: 1.100000
Total energy: -494.659781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.659781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.458697 (E_RNA)
where:
Base-Base interactions energy: -332.297
where: short stacking energy: -137.259
Base-Backbone interact. energy: -1.586
local terms energy: -162.575723
where:
bonds (distance) C4'-P energy: -32.773
bonds (distance) P-C4' energy: -28.842
flat angles C4'-P-C4' energy: -35.044
flat angles P-C4'-P energy: -23.386
tors. eta vs tors. theta energy: -42.530
Dist. restrs. and SS energy: 1.799 (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: 3
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -425.435214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.435214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.979136 (E_RNA)
where:
Base-Base interactions energy: -285.388
where: short stacking energy: -120.943
Base-Backbone interact. energy: -0.236
local terms energy: -141.354722
where:
bonds (distance) C4'-P energy: -35.110
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -27.432
Dist. restrs. and SS energy: 1.544 (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: 168
Temperature: 1.200000
Total energy: -421.253294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.253294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.706679 (E_RNA)
where:
Base-Base interactions energy: -280.095
where: short stacking energy: -124.254
Base-Backbone interact. energy: -0.433
local terms energy: -143.815540
where:
bonds (distance) C4'-P energy: -20.340
bonds (distance) P-C4' energy: -35.538
flat angles C4'-P-C4' energy: -32.375
flat angles P-C4'-P energy: -18.736
tors. eta vs tors. theta energy: -36.827
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -344.852926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.852926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.860139 (E_RNA)
where:
Base-Base interactions energy: -242.357
where: short stacking energy: -86.477
Base-Backbone interact. energy: -0.761
local terms energy: -107.741716
where:
bonds (distance) C4'-P energy: -31.283
bonds (distance) P-C4' energy: -28.688
flat angles C4'-P-C4' energy: -26.193
flat angles P-C4'-P energy: -3.358
tors. eta vs tors. theta energy: -18.220
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: 9, replica: 7
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -323.558819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.558819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.429397 (E_RNA)
where:
Base-Base interactions energy: -201.351
where: short stacking energy: -80.155
Base-Backbone interact. energy: -0.532
local terms energy: -122.546336
where:
bonds (distance) C4'-P energy: -28.851
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -29.286
flat angles P-C4'-P energy: -18.554
tors. eta vs tors. theta energy: -15.790
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -206.934968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.934968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.206480 (E_RNA)
where:
Base-Base interactions energy: -105.579
where: short stacking energy: -53.249
Base-Backbone interact. energy: 1.331
local terms energy: -110.958122
where:
bonds (distance) C4'-P energy: -35.813
bonds (distance) P-C4' energy: -38.688
flat angles C4'-P-C4' energy: -21.863
flat angles P-C4'-P energy: -11.044
tors. eta vs tors. theta energy: -3.551
Dist. restrs. and SS energy: 8.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -604.668165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.668165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.388861 (E_RNA)
where:
Base-Base interactions energy: -409.314
where: short stacking energy: -180.775
Base-Backbone interact. energy: -0.048
local terms energy: -197.026400
where:
bonds (distance) C4'-P energy: -32.598
bonds (distance) P-C4' energy: -35.564
flat angles C4'-P-C4' energy: -42.753
flat angles P-C4'-P energy: -26.004
tors. eta vs tors. theta energy: -60.106
Dist. restrs. and SS energy: 1.721 (S_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: 169
Temperature: 0.950000
Total energy: -568.627258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.627258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.534903 (E_RNA)
where:
Base-Base interactions energy: -389.398
where: short stacking energy: -165.763
Base-Backbone interact. energy: -0.371
local terms energy: -180.766194
where:
bonds (distance) C4'-P energy: -31.654
bonds (distance) P-C4' energy: -32.230
flat angles C4'-P-C4' energy: -38.241
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -53.317
Dist. restrs. and SS energy: 1.908 (S_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: 169
Temperature: 1.000000
Total energy: -538.094135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.094135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.930449 (E_RNA)
where:
Base-Base interactions energy: -370.465
where: short stacking energy: -152.175
Base-Backbone interact. energy: -0.407
local terms energy: -169.058540
where:
bonds (distance) C4'-P energy: -29.429
bonds (distance) P-C4' energy: -34.594
flat angles C4'-P-C4' energy: -34.557
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -47.006
Dist. restrs. and SS energy: 1.836 (S_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: 169
Temperature: 1.050000
Total energy: -534.057574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.057574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.870716 (E_RNA)
where:
Base-Base interactions energy: -377.695
where: short stacking energy: -148.210
Base-Backbone interact. energy: -0.560
local terms energy: -158.616336
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -26.453
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -51.772
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -490.355635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.355635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.925196 (E_RNA)
where:
Base-Base interactions energy: -333.700
where: short stacking energy: -131.428
Base-Backbone interact. energy: -0.154
local terms energy: -159.071600
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -30.142
flat angles C4'-P-C4' energy: -38.885
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -40.954
Dist. restrs. and SS energy: 2.570 (S_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: 169
Temperature: 1.150000
Total energy: -449.203569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.203569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.575548 (E_RNA)
where:
Base-Base interactions energy: -293.466
where: short stacking energy: -126.597
Base-Backbone interact. energy: -1.104
local terms energy: -157.005756
where:
bonds (distance) C4'-P energy: -27.621
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -36.271
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -43.251
Dist. restrs. and SS energy: 2.372 (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: 3
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -450.775979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.775979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.846955 (E_RNA)
where:
Base-Base interactions energy: -296.255
where: short stacking energy: -126.882
Base-Backbone interact. energy: -0.749
local terms energy: -156.451370
where:
bonds (distance) C4'-P energy: -30.161
bonds (distance) P-C4' energy: -33.550
flat angles C4'-P-C4' energy: -36.211
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -34.998
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -357.909336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.909336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.185963 (E_RNA)
where:
Base-Base interactions energy: -229.461
where: short stacking energy: -116.228
Base-Backbone interact. energy: -1.132
local terms energy: -128.593028
where:
bonds (distance) C4'-P energy: -23.112
bonds (distance) P-C4' energy: -34.044
flat angles C4'-P-C4' energy: -35.114
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -21.301
Dist. restrs. and SS energy: 1.277 (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: 5
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -379.621371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.621371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.550104 (E_RNA)
where:
Base-Base interactions energy: -271.271
where: short stacking energy: -119.550
Base-Backbone interact. energy: 0.148
local terms energy: -119.877855
where:
bonds (distance) C4'-P energy: -16.253
bonds (distance) P-C4' energy: -38.730
flat angles C4'-P-C4' energy: -24.486
flat angles P-C4'-P energy: -15.609
tors. eta vs tors. theta energy: -24.799
Dist. restrs. and SS energy: 9.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -226.444393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.444393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.730970 (E_RNA)
where:
Base-Base interactions energy: -134.376
where: short stacking energy: -53.346
Base-Backbone interact. energy: -1.143
local terms energy: -93.212086
where:
bonds (distance) C4'-P energy: -25.686
bonds (distance) P-C4' energy: -24.385
flat angles C4'-P-C4' energy: -19.675
flat angles P-C4'-P energy: -19.002
tors. eta vs tors. theta energy: -4.464
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -574.682751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.682751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.155832 (E_RNA)
where:
Base-Base interactions energy: -397.621
where: short stacking energy: -160.349
Base-Backbone interact. energy: -0.401
local terms energy: -178.200791
where:
bonds (distance) C4'-P energy: -27.432
bonds (distance) P-C4' energy: -37.065
flat angles C4'-P-C4' energy: -35.682
flat angles P-C4'-P energy: -25.332
tors. eta vs tors. theta energy: -52.689
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -576.028054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.028054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.685439 (E_RNA)
where:
Base-Base interactions energy: -385.782
where: short stacking energy: -175.647
Base-Backbone interact. energy: -0.651
local terms energy: -191.441406
where:
bonds (distance) C4'-P energy: -32.585
bonds (distance) P-C4' energy: -37.641
flat angles C4'-P-C4' energy: -39.059
flat angles P-C4'-P energy: -26.321
tors. eta vs tors. theta energy: -55.835
Dist. restrs. and SS energy: 1.657 (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: 1
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -528.521404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.521404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.433123 (E_RNA)
where:
Base-Base interactions energy: -369.453
where: short stacking energy: -167.303
Base-Backbone interact. energy: -0.011
local terms energy: -160.969871
where:
bonds (distance) C4'-P energy: -20.934
bonds (distance) P-C4' energy: -29.161
flat angles C4'-P-C4' energy: -39.072
flat angles P-C4'-P energy: -17.185
tors. eta vs tors. theta energy: -54.617
Dist. restrs. and SS energy: 1.912 (S_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: 170
Temperature: 1.050000
Total energy: -534.492672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.492672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.476170 (E_RNA)
where:
Base-Base interactions energy: -357.192
where: short stacking energy: -158.340
Base-Backbone interact. energy: -0.002
local terms energy: -180.282220
where:
bonds (distance) C4'-P energy: -34.553
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -37.632
flat angles P-C4'-P energy: -29.464
tors. eta vs tors. theta energy: -50.495
Dist. restrs. and SS energy: 2.983 (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: 4
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -508.781848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.781848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.550404 (E_RNA)
where:
Base-Base interactions energy: -349.634
where: short stacking energy: -156.111
Base-Backbone interact. energy: -0.220
local terms energy: -160.697070
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -35.269
flat angles C4'-P-C4' energy: -25.827
flat angles P-C4'-P energy: -25.752
tors. eta vs tors. theta energy: -48.184
Dist. restrs. and SS energy: 1.769 (S_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: 170
Temperature: 1.150000
Total energy: -458.789831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.789831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.086443 (E_RNA)
where:
Base-Base interactions energy: -306.066
where: short stacking energy: -152.720
Base-Backbone interact. energy: -0.400
local terms energy: -153.620732
where:
bonds (distance) C4'-P energy: -14.638
bonds (distance) P-C4' energy: -34.122
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -29.158
tors. eta vs tors. theta energy: -45.016
Dist. restrs. and SS energy: 1.297 (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: 3
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -460.819718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.819718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.885999 (E_RNA)
where:
Base-Base interactions energy: -312.161
where: short stacking energy: -133.371
Base-Backbone interact. energy: -1.425
local terms energy: -148.300110
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -26.747
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -42.657
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -362.603241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.603241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.059805 (E_RNA)
where:
Base-Base interactions energy: -226.414
where: short stacking energy: -93.146
Base-Backbone interact. energy: -0.684
local terms energy: -137.961585
where:
bonds (distance) C4'-P energy: -33.020
bonds (distance) P-C4' energy: -32.137
flat angles C4'-P-C4' energy: -29.126
flat angles P-C4'-P energy: -16.006
tors. eta vs tors. theta energy: -27.673
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -387.220633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.220633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.057045 (E_RNA)
where:
Base-Base interactions energy: -252.537
where: short stacking energy: -113.434
Base-Backbone interact. energy: -0.823
local terms energy: -138.696983
where:
bonds (distance) C4'-P energy: -29.905
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -25.389
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -32.191
Dist. restrs. and SS energy: 4.836 (S_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: 170
Temperature: 1.350000
Total energy: -232.819569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.819569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.734892 (E_RNA)
where:
Base-Base interactions energy: -136.117
where: short stacking energy: -60.841
Base-Backbone interact. energy: -0.845
local terms energy: -97.772203
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -31.427
flat angles C4'-P-C4' energy: -27.151
flat angles P-C4'-P energy: -16.075
tors. eta vs tors. theta energy: -4.670
Dist. restrs. and SS energy: 1.915 (S_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: 171
Temperature: 0.900000
Total energy: -584.041694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.041694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.772112 (E_RNA)
where:
Base-Base interactions energy: -397.652
where: short stacking energy: -188.146
Base-Backbone interact. energy: 0.346
local terms energy: -188.466385
where:
bonds (distance) C4'-P energy: -30.608
bonds (distance) P-C4' energy: -34.572
flat angles C4'-P-C4' energy: -35.640
flat angles P-C4'-P energy: -28.826
tors. eta vs tors. theta energy: -58.821
Dist. restrs. and SS energy: 1.730 (S_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: 171
Temperature: 0.950000
Total energy: -593.452576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.452576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.955284 (E_RNA)
where:
Base-Base interactions energy: -395.108
where: short stacking energy: -181.700
Base-Backbone interact. energy: -1.237
local terms energy: -200.251084
where:
bonds (distance) C4'-P energy: -36.599
bonds (distance) P-C4' energy: -40.777
flat angles C4'-P-C4' energy: -40.401
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -58.133
Dist. restrs. and SS energy: 2.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -541.604025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.604025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.128910 (E_RNA)
where:
Base-Base interactions energy: -367.998
where: short stacking energy: -165.404
Base-Backbone interact. energy: -0.185
local terms energy: -176.946453
where:
bonds (distance) C4'-P energy: -35.922
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -39.365
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -48.678
Dist. restrs. and SS energy: 3.525 (S_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: 171
Temperature: 1.050000
Total energy: -533.942235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.942235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.763512 (E_RNA)
where:
Base-Base interactions energy: -351.847
where: short stacking energy: -165.834
Base-Backbone interact. energy: -0.050
local terms energy: -184.866690
where:
bonds (distance) C4'-P energy: -35.974
bonds (distance) P-C4' energy: -36.440
flat angles C4'-P-C4' energy: -35.795
flat angles P-C4'-P energy: -23.279
tors. eta vs tors. theta energy: -53.380
Dist. restrs. and SS energy: 2.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -496.951639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.951639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.689802 (E_RNA)
where:
Base-Base interactions energy: -335.354
where: short stacking energy: -131.725
Base-Backbone interact. energy: -0.684
local terms energy: -162.651869
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -32.487
flat angles C4'-P-C4' energy: -41.832
flat angles P-C4'-P energy: -19.161
tors. eta vs tors. theta energy: -43.326
Dist. restrs. and SS energy: 1.738 (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: 171
Temperature: 1.150000
Total energy: -449.064719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.064719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.509577 (E_RNA)
where:
Base-Base interactions energy: -298.924
where: short stacking energy: -126.968
Base-Backbone interact. energy: -0.228
local terms energy: -152.358121
where:
bonds (distance) C4'-P energy: -26.514
bonds (distance) P-C4' energy: -32.121
flat angles C4'-P-C4' energy: -34.875
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -39.080
Dist. restrs. and SS energy: 2.445 (S_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: -437.694159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.694159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.854465 (E_RNA)
where:
Base-Base interactions energy: -297.308
where: short stacking energy: -135.557
Base-Backbone interact. energy: 1.246
local terms energy: -143.792737
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -31.176
flat angles C4'-P-C4' energy: -27.052
flat angles P-C4'-P energy: -22.667
tors. eta vs tors. theta energy: -35.110
Dist. restrs. and SS energy: 2.160 (S_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: 171
Temperature: 1.250000
Total energy: -384.630489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.630489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.982001 (E_RNA)
where:
Base-Base interactions energy: -247.453
where: short stacking energy: -105.317
Base-Backbone interact. energy: -1.162
local terms energy: -139.366797
where:
bonds (distance) C4'-P energy: -23.274
bonds (distance) P-C4' energy: -25.551
flat angles C4'-P-C4' energy: -34.515
flat angles P-C4'-P energy: -30.038
tors. eta vs tors. theta energy: -25.989
Dist. restrs. and SS energy: 3.352 (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: 7
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -343.546190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.546190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.178325 (E_RNA)
where:
Base-Base interactions energy: -213.773
where: short stacking energy: -91.541
Base-Backbone interact. energy: -0.863
local terms energy: -130.542254
where:
bonds (distance) C4'-P energy: -31.891
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -31.955
flat angles P-C4'-P energy: -17.967
tors. eta vs tors. theta energy: -20.586
Dist. restrs. and SS energy: 1.632 (S_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: 171
Temperature: 1.350000
Total energy: -198.979602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.979602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.376438 (E_RNA)
where:
Base-Base interactions energy: -98.823
where: short stacking energy: -54.296
Base-Backbone interact. energy: -0.201
local terms energy: -104.504591
where:
bonds (distance) C4'-P energy: -27.274
bonds (distance) P-C4' energy: -33.639
flat angles C4'-P-C4' energy: -17.145
flat angles P-C4'-P energy: -16.507
tors. eta vs tors. theta energy: -9.938
Dist. restrs. and SS energy: 4.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -584.479604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.479604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.033107 (E_RNA)
where:
Base-Base interactions energy: -392.507
where: short stacking energy: -182.467
Base-Backbone interact. energy: -1.104
local terms energy: -192.421329
where:
bonds (distance) C4'-P energy: -32.321
bonds (distance) P-C4' energy: -33.882
flat angles C4'-P-C4' energy: -40.261
flat angles P-C4'-P energy: -30.619
tors. eta vs tors. theta energy: -55.339
Dist. restrs. and SS energy: 1.554 (S_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: 172
Temperature: 0.950000
Total energy: -569.589547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.589547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.872189 (E_RNA)
where:
Base-Base interactions energy: -385.691
where: short stacking energy: -188.338
Base-Backbone interact. energy: -0.231
local terms energy: -185.950378
where:
bonds (distance) C4'-P energy: -30.233
bonds (distance) P-C4' energy: -34.149
flat angles C4'-P-C4' energy: -41.134
flat angles P-C4'-P energy: -17.724
tors. eta vs tors. theta energy: -62.711
Dist. restrs. and SS energy: 2.283 (S_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: 172
Temperature: 1.000000
Total energy: -539.201007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.201007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.256837 (E_RNA)
where:
Base-Base interactions energy: -359.778
where: short stacking energy: -165.854
Base-Backbone interact. energy: -0.382
local terms energy: -182.096879
where:
bonds (distance) C4'-P energy: -30.819
bonds (distance) P-C4' energy: -37.247
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -28.287
tors. eta vs tors. theta energy: -53.479
Dist. restrs. and SS energy: 3.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -517.829136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.829136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.774273 (E_RNA)
where:
Base-Base interactions energy: -351.853
where: short stacking energy: -163.799
Base-Backbone interact. energy: 0.009
local terms energy: -168.783549
where:
bonds (distance) C4'-P energy: -25.528
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -38.256
flat angles P-C4'-P energy: -19.794
tors. eta vs tors. theta energy: -53.129
Dist. restrs. and SS energy: 1.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -485.047472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.047472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.244687 (E_RNA)
where:
Base-Base interactions energy: -324.989
where: short stacking energy: -131.635
Base-Backbone interact. energy: 0.591
local terms energy: -162.847288
where:
bonds (distance) C4'-P energy: -31.047
bonds (distance) P-C4' energy: -31.607
flat angles C4'-P-C4' energy: -36.449
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -39.364
Dist. restrs. and SS energy: 2.197 (S_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: 172
Temperature: 1.150000
Total energy: -474.168451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.168451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.594095 (E_RNA)
where:
Base-Base interactions energy: -325.333
where: short stacking energy: -140.361
Base-Backbone interact. energy: -0.155
local terms energy: -151.106025
where:
bonds (distance) C4'-P energy: -26.776
bonds (distance) P-C4' energy: -31.557
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -21.713
tors. eta vs tors. theta energy: -38.868
Dist. restrs. and SS energy: 2.426 (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: 5
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -379.377826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.377826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.554059 (E_RNA)
where:
Base-Base interactions energy: -253.096
where: short stacking energy: -104.888
Base-Backbone interact. energy: -0.341
local terms energy: -128.117885
where:
bonds (distance) C4'-P energy: -13.238
bonds (distance) P-C4' energy: -37.701
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -27.761
Dist. restrs. and SS energy: 2.176 (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: 3
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -384.336874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.336874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.971147 (E_RNA)
where:
Base-Base interactions energy: -263.767
where: short stacking energy: -110.503
Base-Backbone interact. energy: -0.373
local terms energy: -122.831533
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -33.964
flat angles C4'-P-C4' energy: -27.735
flat angles P-C4'-P energy: -13.836
tors. eta vs tors. theta energy: -19.301
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -315.167561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.167561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.416065 (E_RNA)
where:
Base-Base interactions energy: -196.415
where: short stacking energy: -97.040
Base-Backbone interact. energy: -0.219
local terms energy: -119.781451
where:
bonds (distance) C4'-P energy: -12.325
bonds (distance) P-C4' energy: -31.999
flat angles C4'-P-C4' energy: -34.323
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -22.795
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -171.345866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.345866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.822431 (E_RNA)
where:
Base-Base interactions energy: -88.920
where: short stacking energy: -31.373
Base-Backbone interact. energy: -1.144
local terms energy: -91.758852
where:
bonds (distance) C4'-P energy: -28.441
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -26.355
flat angles P-C4'-P energy: -9.291
tors. eta vs tors. theta energy: 1.921
Dist. restrs. and SS energy: 10.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -593.955976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.955976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.121239 (E_RNA)
where:
Base-Base interactions energy: -412.045
where: short stacking energy: -180.693
Base-Backbone interact. energy: -0.107
local terms energy: -184.108898
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -29.908
flat angles C4'-P-C4' energy: -42.122
flat angles P-C4'-P energy: -26.288
tors. eta vs tors. theta energy: -61.128
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -557.843427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.843427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.939767 (E_RNA)
where:
Base-Base interactions energy: -393.683
where: short stacking energy: -165.940
Base-Backbone interact. energy: -0.557
local terms energy: -165.699279
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -27.780
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -27.645
tors. eta vs tors. theta energy: -49.993
Dist. restrs. and SS energy: 2.096 (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: 173
Temperature: 1.000000
Total energy: -532.503798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.503798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.189444 (E_RNA)
where:
Base-Base interactions energy: -368.626
where: short stacking energy: -149.059
Base-Backbone interact. energy: -1.067
local terms energy: -164.495600
where:
bonds (distance) C4'-P energy: -30.483
bonds (distance) P-C4' energy: -24.101
flat angles C4'-P-C4' energy: -36.749
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -51.600
Dist. restrs. and SS energy: 1.686 (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: 2
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -514.208400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.208400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.889113 (E_RNA)
where:
Base-Base interactions energy: -353.242
where: short stacking energy: -154.768
Base-Backbone interact. energy: -0.837
local terms energy: -161.809565
where:
bonds (distance) C4'-P energy: -30.131
bonds (distance) P-C4' energy: -22.386
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -27.243
tors. eta vs tors. theta energy: -49.996
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -474.947385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.947385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.830868 (E_RNA)
where:
Base-Base interactions energy: -327.099
where: short stacking energy: -142.126
Base-Backbone interact. energy: -0.306
local terms energy: -149.425979
where:
bonds (distance) C4'-P energy: -21.214
bonds (distance) P-C4' energy: -34.022
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -22.372
tors. eta vs tors. theta energy: -41.674
Dist. restrs. and SS energy: 1.883 (S_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: 173
Temperature: 1.150000
Total energy: -468.689525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.689525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.300427 (E_RNA)
where:
Base-Base interactions energy: -313.762
where: short stacking energy: -138.491
Base-Backbone interact. energy: -0.295
local terms energy: -157.243073
where:
bonds (distance) C4'-P energy: -22.219
bonds (distance) P-C4' energy: -32.861
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -26.648
tors. eta vs tors. theta energy: -44.830
Dist. restrs. and SS energy: 2.611 (S_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: 173
Temperature: 1.200000
Total energy: -399.326412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.326412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.775398 (E_RNA)
where:
Base-Base interactions energy: -270.190
where: short stacking energy: -118.183
Base-Backbone interact. energy: -0.460
local terms energy: -132.883739
where:
bonds (distance) C4'-P energy: -13.472
bonds (distance) P-C4' energy: -28.749
flat angles C4'-P-C4' energy: -40.154
flat angles P-C4'-P energy: -18.457
tors. eta vs tors. theta energy: -32.053
Dist. restrs. and SS energy: 2.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -355.562895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.562895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.055171 (E_RNA)
where:
Base-Base interactions energy: -231.633
where: short stacking energy: -102.966
Base-Backbone interact. energy: -1.155
local terms energy: -125.267563
where:
bonds (distance) C4'-P energy: -24.661
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -26.514
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -22.373
Dist. restrs. and SS energy: 2.492 (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: 3
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -363.623507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.623507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.933980 (E_RNA)
where:
Base-Base interactions energy: -234.193
where: short stacking energy: -102.260
Base-Backbone interact. energy: 0.794
local terms energy: -131.534877
where:
bonds (distance) C4'-P energy: -30.299
bonds (distance) P-C4' energy: -20.741
flat angles C4'-P-C4' energy: -35.945
flat angles P-C4'-P energy: -19.346
tors. eta vs tors. theta energy: -25.205
Dist. restrs. and SS energy: 1.310 (S_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: 173
Temperature: 1.350000
Total energy: -212.222440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.222440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.171945 (E_RNA)
where:
Base-Base interactions energy: -123.730
where: short stacking energy: -54.611
Base-Backbone interact. energy: -1.006
local terms energy: -91.750311
where:
bonds (distance) C4'-P energy: -32.860
bonds (distance) P-C4' energy: -27.517
flat angles C4'-P-C4' energy: -19.354
flat angles P-C4'-P energy: -10.839
tors. eta vs tors. theta energy: -1.180
Dist. restrs. and SS energy: 2.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -584.588570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.588570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.319757 (E_RNA)
where:
Base-Base interactions energy: -394.681
where: short stacking energy: -172.699
Base-Backbone interact. energy: -0.030
local terms energy: -192.608763
where:
bonds (distance) C4'-P energy: -32.173
bonds (distance) P-C4' energy: -37.391
flat angles C4'-P-C4' energy: -39.708
flat angles P-C4'-P energy: -29.766
tors. eta vs tors. theta energy: -53.571
Dist. restrs. and SS energy: 2.731 (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: 1
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -555.275495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.275495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.907672 (E_RNA)
where:
Base-Base interactions energy: -387.056
where: short stacking energy: -156.983
Base-Backbone interact. energy: -0.156
local terms energy: -170.695835
where:
bonds (distance) C4'-P energy: -36.033
bonds (distance) P-C4' energy: -32.104
flat angles C4'-P-C4' energy: -33.687
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -46.611
Dist. restrs. and SS energy: 2.632 (S_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: 174
Temperature: 1.000000
Total energy: -526.671041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.671041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.687758 (E_RNA)
where:
Base-Base interactions energy: -357.375
where: short stacking energy: -154.692
Base-Backbone interact. energy: -0.479
local terms energy: -170.834405
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -33.274
flat angles C4'-P-C4' energy: -35.785
flat angles P-C4'-P energy: -25.417
tors. eta vs tors. theta energy: -50.589
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -538.937425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.937425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.375176 (E_RNA)
where:
Base-Base interactions energy: -362.271
where: short stacking energy: -154.346
Base-Backbone interact. energy: -0.707
local terms energy: -178.397512
where:
bonds (distance) C4'-P energy: -33.620
bonds (distance) P-C4' energy: -24.103
flat angles C4'-P-C4' energy: -39.507
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -57.485
Dist. restrs. and SS energy: 2.438 (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: 9
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -497.155960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.155960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.826724 (E_RNA)
where:
Base-Base interactions energy: -327.113
where: short stacking energy: -143.460
Base-Backbone interact. energy: -0.297
local terms energy: -171.416794
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -29.937
flat angles C4'-P-C4' energy: -37.772
flat angles P-C4'-P energy: -25.731
tors. eta vs tors. theta energy: -51.221
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -469.980953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.980953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.652117 (E_RNA)
where:
Base-Base interactions energy: -329.537
where: short stacking energy: -129.900
Base-Backbone interact. energy: -0.142
local terms energy: -141.972731
where:
bonds (distance) C4'-P energy: -31.822
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -28.576
flat angles P-C4'-P energy: -19.745
tors. eta vs tors. theta energy: -32.356
Dist. restrs. and SS energy: 1.671 (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: 7
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -361.159002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.159002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.909026 (E_RNA)
where:
Base-Base interactions energy: -229.084
where: short stacking energy: -117.347
Base-Backbone interact. energy: -0.170
local terms energy: -133.655243
where:
bonds (distance) C4'-P energy: -22.692
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -33.410
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -30.272
Dist. restrs. and SS energy: 1.750 (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: 5
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -409.245030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.245030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.150962 (E_RNA)
where:
Base-Base interactions energy: -272.384
where: short stacking energy: -107.622
Base-Backbone interact. energy: -0.198
local terms energy: -138.569405
where:
bonds (distance) C4'-P energy: -26.986
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -33.845
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -31.073
Dist. restrs. and SS energy: 1.906 (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: 3
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -366.118575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.118575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.079560 (E_RNA)
where:
Base-Base interactions energy: -234.285
where: short stacking energy: -94.906
Base-Backbone interact. energy: -0.176
local terms energy: -134.040207
where:
bonds (distance) C4'-P energy: -31.003
bonds (distance) P-C4' energy: -31.577
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -29.375
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -233.641135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.641135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.075985 (E_RNA)
where:
Base-Base interactions energy: -145.732
where: short stacking energy: -71.010
Base-Backbone interact. energy: -0.555
local terms energy: -93.328943
where:
bonds (distance) C4'-P energy: -25.142
bonds (distance) P-C4' energy: -20.086
flat angles C4'-P-C4' energy: -25.272
flat angles P-C4'-P energy: -17.328
tors. eta vs tors. theta energy: -5.501
Dist. restrs. and SS energy: 3.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -586.198089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.198089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.323192 (E_RNA)
where:
Base-Base interactions energy: -402.217
where: short stacking energy: -182.869
Base-Backbone interact. energy: 0.080
local terms energy: -187.185967
where:
bonds (distance) C4'-P energy: -33.088
bonds (distance) P-C4' energy: -32.352
flat angles C4'-P-C4' energy: -40.170
flat angles P-C4'-P energy: -24.462
tors. eta vs tors. theta energy: -57.113
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -553.551242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.551242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.978977 (E_RNA)
where:
Base-Base interactions energy: -383.030
where: short stacking energy: -164.879
Base-Backbone interact. energy: 0.469
local terms energy: -174.418399
where:
bonds (distance) C4'-P energy: -25.961
bonds (distance) P-C4' energy: -36.713
flat angles C4'-P-C4' energy: -38.718
flat angles P-C4'-P energy: -24.775
tors. eta vs tors. theta energy: -48.252
Dist. restrs. and SS energy: 3.428 (S_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: -542.191962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.191962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.604359 (E_RNA)
where:
Base-Base interactions energy: -365.974
where: short stacking energy: -156.699
Base-Backbone interact. energy: -0.034
local terms energy: -178.596119
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -34.734
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -21.109
tors. eta vs tors. theta energy: -57.870
Dist. restrs. and SS energy: 2.412 (S_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: 175
Temperature: 1.050000
Total energy: -542.325581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.325581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.032278 (E_RNA)
where:
Base-Base interactions energy: -367.448
where: short stacking energy: -147.820
Base-Backbone interact. energy: -0.212
local terms energy: -177.372602
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -36.617
flat angles C4'-P-C4' energy: -38.279
flat angles P-C4'-P energy: -25.252
tors. eta vs tors. theta energy: -50.474
Dist. restrs. and SS energy: 2.707 (S_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: 175
Temperature: 1.100000
Total energy: -501.141811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.141811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.588987 (E_RNA)
where:
Base-Base interactions energy: -342.986
where: short stacking energy: -143.340
Base-Backbone interact. energy: 1.498
local terms energy: -162.323490
where:
bonds (distance) C4'-P energy: -27.965
bonds (distance) P-C4' energy: -30.340
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -25.518
tors. eta vs tors. theta energy: -47.415
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -457.476479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.476479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.871527 (E_RNA)
where:
Base-Base interactions energy: -313.254
where: short stacking energy: -128.775
Base-Backbone interact. energy: -0.357
local terms energy: -146.261378
where:
bonds (distance) C4'-P energy: -34.341
bonds (distance) P-C4' energy: -32.831
flat angles C4'-P-C4' energy: -21.619
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -41.129
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -375.331359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.331359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.400155 (E_RNA)
where:
Base-Base interactions energy: -243.791
where: short stacking energy: -115.109
Base-Backbone interact. energy: -0.209
local terms energy: -133.400715
where:
bonds (distance) C4'-P energy: -26.364
bonds (distance) P-C4' energy: -27.561
flat angles C4'-P-C4' energy: -35.757
flat angles P-C4'-P energy: -14.649
tors. eta vs tors. theta energy: -29.069
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -389.387133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.387133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.200947 (E_RNA)
where:
Base-Base interactions energy: -274.644
where: short stacking energy: -118.362
Base-Backbone interact. energy: -0.459
local terms energy: -116.097838
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -22.430
flat angles C4'-P-C4' energy: -25.315
flat angles P-C4'-P energy: -18.473
tors. eta vs tors. theta energy: -24.388
Dist. restrs. and SS energy: 1.814 (S_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: 175
Temperature: 1.300000
Total energy: -347.595180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.595180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.406939 (E_RNA)
where:
Base-Base interactions energy: -239.233
where: short stacking energy: -110.262
Base-Backbone interact. energy: 0.455
local terms energy: -110.731239
where:
bonds (distance) C4'-P energy: -23.688
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -25.323
flat angles P-C4'-P energy: -12.644
tors. eta vs tors. theta energy: -20.272
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -269.952670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.952670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.216640 (E_RNA)
where:
Base-Base interactions energy: -155.535
where: short stacking energy: -91.394
Base-Backbone interact. energy: -0.728
local terms energy: -114.952836
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -32.755
flat angles C4'-P-C4' energy: -16.685
flat angles P-C4'-P energy: -16.322
tors. eta vs tors. theta energy: -20.072
Dist. restrs. and SS energy: 1.264 (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: 10
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -572.806116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.806116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.023754 (E_RNA)
where:
Base-Base interactions energy: -384.488
where: short stacking energy: -170.037
Base-Backbone interact. energy: 1.955
local terms energy: -193.491395
where:
bonds (distance) C4'-P energy: -36.025
bonds (distance) P-C4' energy: -36.932
flat angles C4'-P-C4' energy: -37.400
flat angles P-C4'-P energy: -26.378
tors. eta vs tors. theta energy: -56.755
Dist. restrs. and SS energy: 3.218 (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: 1
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -547.520495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.520495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.739569 (E_RNA)
where:
Base-Base interactions energy: -371.631
where: short stacking energy: -163.083
Base-Backbone interact. energy: -0.375
local terms energy: -177.734388
where:
bonds (distance) C4'-P energy: -35.054
bonds (distance) P-C4' energy: -36.143
flat angles C4'-P-C4' energy: -36.981
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -51.096
Dist. restrs. and SS energy: 2.219 (S_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: -543.828240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.828240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.526438 (E_RNA)
where:
Base-Base interactions energy: -369.390
where: short stacking energy: -166.262
Base-Backbone interact. energy: -0.043
local terms energy: -177.093878
where:
bonds (distance) C4'-P energy: -31.295
bonds (distance) P-C4' energy: -37.315
flat angles C4'-P-C4' energy: -38.045
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -47.682
Dist. restrs. and SS energy: 2.698 (S_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: 176
Temperature: 1.050000
Total energy: -550.306050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.306050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.788024 (E_RNA)
where:
Base-Base interactions energy: -387.785
where: short stacking energy: -162.660
Base-Backbone interact. energy: -0.821
local terms energy: -164.182749
where:
bonds (distance) C4'-P energy: -32.264
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -17.088
tors. eta vs tors. theta energy: -49.810
Dist. restrs. and SS energy: 2.482 (S_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: 176
Temperature: 1.100000
Total energy: -471.877616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.877616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.018817 (E_RNA)
where:
Base-Base interactions energy: -317.846
where: short stacking energy: -132.092
Base-Backbone interact. energy: -2.940
local terms energy: -153.233228
where:
bonds (distance) C4'-P energy: -27.860
bonds (distance) P-C4' energy: -32.049
flat angles C4'-P-C4' energy: -34.983
flat angles P-C4'-P energy: -29.603
tors. eta vs tors. theta energy: -28.737
Dist. restrs. and SS energy: 2.141 (S_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: -447.049981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.049981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.665055 (E_RNA)
where:
Base-Base interactions energy: -296.700
where: short stacking energy: -138.423
Base-Backbone interact. energy: -0.899
local terms energy: -153.066306
where:
bonds (distance) C4'-P energy: -28.484
bonds (distance) P-C4' energy: -34.398
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -39.844
Dist. restrs. and SS energy: 3.615 (S_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: 176
Temperature: 1.200000
Total energy: -405.069777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.069777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.683743 (E_RNA)
where:
Base-Base interactions energy: -266.873
where: short stacking energy: -97.593
Base-Backbone interact. energy: -1.948
local terms energy: -138.898041
where:
bonds (distance) C4'-P energy: -26.086
bonds (distance) P-C4' energy: -32.504
flat angles C4'-P-C4' energy: -34.641
flat angles P-C4'-P energy: -18.983
tors. eta vs tors. theta energy: -26.684
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -347.031497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.031497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.585537 (E_RNA)
where:
Base-Base interactions energy: -222.456
where: short stacking energy: -98.287
Base-Backbone interact. energy: 2.005
local terms energy: -128.134297
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -33.717
flat angles C4'-P-C4' energy: -28.136
flat angles P-C4'-P energy: -17.048
tors. eta vs tors. theta energy: -22.904
Dist. restrs. and SS energy: 1.554 (S_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: 176
Temperature: 1.300000
Total energy: -229.403971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.403971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.946565 (E_RNA)
where:
Base-Base interactions energy: -139.897
where: short stacking energy: -66.194
Base-Backbone interact. energy: 0.783
local terms energy: -91.833323
where:
bonds (distance) C4'-P energy: -24.737
bonds (distance) P-C4' energy: -27.312
flat angles C4'-P-C4' energy: -25.517
flat angles P-C4'-P energy: -7.135
tors. eta vs tors. theta energy: -7.133
Dist. restrs. and SS energy: 1.543 (S_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: 176
Temperature: 1.350000
Total energy: -315.061340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.061340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.830525 (E_RNA)
where:
Base-Base interactions energy: -200.490
where: short stacking energy: -78.877
Base-Backbone interact. energy: 3.905
local terms energy: -120.244585
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -35.353
flat angles C4'-P-C4' energy: -36.000
flat angles P-C4'-P energy: -9.105
tors. eta vs tors. theta energy: -13.812
Dist. restrs. and SS energy: 1.769 (S_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: -563.415433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.415433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.552305 (E_RNA)
where:
Base-Base interactions energy: -391.000
where: short stacking energy: -167.139
Base-Backbone interact. energy: -0.116
local terms energy: -174.435807
where:
bonds (distance) C4'-P energy: -31.134
bonds (distance) P-C4' energy: -34.829
flat angles C4'-P-C4' energy: -35.563
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -46.734
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -540.674819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.674819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.920743 (E_RNA)
where:
Base-Base interactions energy: -369.053
where: short stacking energy: -172.043
Base-Backbone interact. energy: -0.462
local terms energy: -173.405761
where:
bonds (distance) C4'-P energy: -30.081
bonds (distance) P-C4' energy: -30.458
flat angles C4'-P-C4' energy: -37.469
flat angles P-C4'-P energy: -19.180
tors. eta vs tors. theta energy: -56.218
Dist. restrs. and SS energy: 2.246 (S_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: 177
Temperature: 1.000000
Total energy: -543.141676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.141676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.142984 (E_RNA)
where:
Base-Base interactions energy: -368.219
where: short stacking energy: -174.581
Base-Backbone interact. energy: -0.052
local terms energy: -177.169051
where:
bonds (distance) C4'-P energy: -28.256
bonds (distance) P-C4' energy: -29.370
flat angles C4'-P-C4' energy: -37.936
flat angles P-C4'-P energy: -25.517
tors. eta vs tors. theta energy: -56.090
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -547.817498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.817498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.657562 (E_RNA)
where:
Base-Base interactions energy: -375.299
where: short stacking energy: -157.728
Base-Backbone interact. energy: -0.483
local terms energy: -173.875831
where:
bonds (distance) C4'-P energy: -26.909
bonds (distance) P-C4' energy: -33.493
flat angles C4'-P-C4' energy: -33.733
flat angles P-C4'-P energy: -27.513
tors. eta vs tors. theta energy: -52.227
Dist. restrs. and SS energy: 1.840 (S_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: 177
Temperature: 1.100000
Total energy: -479.352759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.352759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.775960 (E_RNA)
where:
Base-Base interactions energy: -307.471
where: short stacking energy: -139.594
Base-Backbone interact. energy: -0.215
local terms energy: -173.090851
where:
bonds (distance) C4'-P energy: -33.900
bonds (distance) P-C4' energy: -32.011
flat angles C4'-P-C4' energy: -36.809
flat angles P-C4'-P energy: -25.515
tors. eta vs tors. theta energy: -44.856
Dist. restrs. and SS energy: 1.423 (S_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: -477.044968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.044968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.045918 (E_RNA)
where:
Base-Base interactions energy: -320.890
where: short stacking energy: -126.578
Base-Backbone interact. energy: 1.865
local terms energy: -161.021184
where:
bonds (distance) C4'-P energy: -31.047
bonds (distance) P-C4' energy: -34.494
flat angles C4'-P-C4' energy: -39.586
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -34.293
Dist. restrs. and SS energy: 3.001 (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: 5
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -406.021203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.021203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.934129 (E_RNA)
where:
Base-Base interactions energy: -261.537
where: short stacking energy: -117.818
Base-Backbone interact. energy: -0.346
local terms energy: -146.063298
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -34.122
flat angles C4'-P-C4' energy: -35.021
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -32.172
Dist. restrs. and SS energy: 1.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -339.030575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.030575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.147318 (E_RNA)
where:
Base-Base interactions energy: -196.395
where: short stacking energy: -88.332
Base-Backbone interact. energy: -0.407
local terms energy: -145.344796
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -35.160
flat angles C4'-P-C4' energy: -34.703
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -25.510
Dist. restrs. and SS energy: 3.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -278.328665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.328665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.543260 (E_RNA)
where:
Base-Base interactions energy: -158.222
where: short stacking energy: -78.019
Base-Backbone interact. energy: 1.466
local terms energy: -123.786670
where:
bonds (distance) C4'-P energy: -27.741
bonds (distance) P-C4' energy: -34.767
flat angles C4'-P-C4' energy: -28.579
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -13.006
Dist. restrs. and SS energy: 2.215 (S_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: 177
Temperature: 1.350000
Total energy: -316.095688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.095688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.073900 (E_RNA)
where:
Base-Base interactions energy: -202.916
where: short stacking energy: -79.151
Base-Backbone interact. energy: -0.094
local terms energy: -115.106867
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -36.878
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -15.124
tors. eta vs tors. theta energy: -16.794
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -566.585807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.585807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.410950 (E_RNA)
where:
Base-Base interactions energy: -379.634
where: short stacking energy: -158.178
Base-Backbone interact. energy: -0.147
local terms energy: -188.630361
where:
bonds (distance) C4'-P energy: -38.106
bonds (distance) P-C4' energy: -35.239
flat angles C4'-P-C4' energy: -39.329
flat angles P-C4'-P energy: -24.285
tors. eta vs tors. theta energy: -51.671
Dist. restrs. and SS energy: 1.825 (S_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: -539.350234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.350234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.551541 (E_RNA)
where:
Base-Base interactions energy: -365.686
where: short stacking energy: -157.155
Base-Backbone interact. energy: -0.003
local terms energy: -175.862862
where:
bonds (distance) C4'-P energy: -28.414
bonds (distance) P-C4' energy: -34.457
flat angles C4'-P-C4' energy: -34.910
flat angles P-C4'-P energy: -26.909
tors. eta vs tors. theta energy: -51.173
Dist. restrs. and SS energy: 2.201 (S_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: -543.809070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.809070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.287664 (E_RNA)
where:
Base-Base interactions energy: -377.228
where: short stacking energy: -153.252
Base-Backbone interact. energy: 0.720
local terms energy: -170.779290
where:
bonds (distance) C4'-P energy: -34.347
bonds (distance) P-C4' energy: -33.382
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -25.718
tors. eta vs tors. theta energy: -45.254
Dist. restrs. and SS energy: 3.479 (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: 1
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -526.226653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.226653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.979459 (E_RNA)
where:
Base-Base interactions energy: -374.928
where: short stacking energy: -159.113
Base-Backbone interact. energy: -0.275
local terms energy: -153.776599
where:
bonds (distance) C4'-P energy: -28.709
bonds (distance) P-C4' energy: -23.112
flat angles C4'-P-C4' energy: -34.968
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -45.910
Dist. restrs. and SS energy: 2.753 (S_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: 178
Temperature: 1.100000
Total energy: -535.940254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.940254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.010465 (E_RNA)
where:
Base-Base interactions energy: -362.212
where: short stacking energy: -151.948
Base-Backbone interact. energy: -0.257
local terms energy: -175.541552
where:
bonds (distance) C4'-P energy: -32.275
bonds (distance) P-C4' energy: -35.397
flat angles C4'-P-C4' energy: -32.713
flat angles P-C4'-P energy: -24.827
tors. eta vs tors. theta energy: -50.330
Dist. restrs. and SS energy: 2.070 (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: 4
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -438.013722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.013722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.043986 (E_RNA)
where:
Base-Base interactions energy: -286.779
where: short stacking energy: -130.505
Base-Backbone interact. energy: 0.166
local terms energy: -154.431356
where:
bonds (distance) C4'-P energy: -30.980
bonds (distance) P-C4' energy: -30.689
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -24.538
tors. eta vs tors. theta energy: -36.177
Dist. restrs. and SS energy: 3.030 (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: 7
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -355.674299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.674299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.400519 (E_RNA)
where:
Base-Base interactions energy: -239.865
where: short stacking energy: -100.469
Base-Backbone interact. energy: -0.328
local terms energy: -117.207983
where:
bonds (distance) C4'-P energy: -32.342
bonds (distance) P-C4' energy: -10.427
flat angles C4'-P-C4' energy: -25.712
flat angles P-C4'-P energy: -19.316
tors. eta vs tors. theta energy: -29.412
Dist. restrs. and SS energy: 1.726 (S_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: 178
Temperature: 1.250000
Total energy: -394.633235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.633235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.957809 (E_RNA)
where:
Base-Base interactions energy: -259.726
where: short stacking energy: -117.858
Base-Backbone interact. energy: -0.105
local terms energy: -138.384263
where:
bonds (distance) C4'-P energy: -29.634
bonds (distance) P-C4' energy: -33.440
flat angles C4'-P-C4' energy: -19.554
flat angles P-C4'-P energy: -23.031
tors. eta vs tors. theta energy: -32.726
Dist. restrs. and SS energy: 3.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -314.077022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.077022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.711837 (E_RNA)
where:
Base-Base interactions energy: -183.328
where: short stacking energy: -70.854
Base-Backbone interact. energy: -1.514
local terms energy: -131.019542
where:
bonds (distance) C4'-P energy: -28.550
bonds (distance) P-C4' energy: -29.117
flat angles C4'-P-C4' energy: -35.844
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -18.297
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -259.113016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.113016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.585813 (E_RNA)
where:
Base-Base interactions energy: -144.322
where: short stacking energy: -66.871
Base-Backbone interact. energy: 0.289
local terms energy: -117.553185
where:
bonds (distance) C4'-P energy: -28.049
bonds (distance) P-C4' energy: -35.070
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -15.818
tors. eta vs tors. theta energy: -11.684
Dist. restrs. and SS energy: 2.473 (S_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: -573.607396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.607396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.100520 (E_RNA)
where:
Base-Base interactions energy: -387.647
where: short stacking energy: -174.336
Base-Backbone interact. energy: 2.580
local terms energy: -190.257954
where:
bonds (distance) C4'-P energy: -33.494
bonds (distance) P-C4' energy: -36.164
flat angles C4'-P-C4' energy: -39.639
flat angles P-C4'-P energy: -29.284
tors. eta vs tors. theta energy: -51.677
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -548.400370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.400370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.784177 (E_RNA)
where:
Base-Base interactions energy: -383.224
where: short stacking energy: -161.999
Base-Backbone interact. energy: -0.059
local terms energy: -167.500590
where:
bonds (distance) C4'-P energy: -34.550
bonds (distance) P-C4' energy: -29.073
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -23.026
tors. eta vs tors. theta energy: -48.222
Dist. restrs. and SS energy: 2.384 (S_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: 179
Temperature: 1.000000
Total energy: -541.021488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.021488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.309402 (E_RNA)
where:
Base-Base interactions energy: -364.578
where: short stacking energy: -159.258
Base-Backbone interact. energy: -0.099
local terms energy: -179.632706
where:
bonds (distance) C4'-P energy: -29.092
bonds (distance) P-C4' energy: -37.309
flat angles C4'-P-C4' energy: -34.527
flat angles P-C4'-P energy: -27.433
tors. eta vs tors. theta energy: -51.272
Dist. restrs. and SS energy: 3.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -507.777300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.777300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.236185 (E_RNA)
where:
Base-Base interactions energy: -346.708
where: short stacking energy: -147.705
Base-Backbone interact. energy: -0.401
local terms energy: -163.126269
where:
bonds (distance) C4'-P energy: -32.348
bonds (distance) P-C4' energy: -34.543
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -24.137
tors. eta vs tors. theta energy: -42.625
Dist. restrs. and SS energy: 2.459 (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: 1
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -516.829533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.829533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.307558 (E_RNA)
where:
Base-Base interactions energy: -353.294
where: short stacking energy: -150.630
Base-Backbone interact. energy: -0.004
local terms energy: -166.009903
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -36.367
flat angles C4'-P-C4' energy: -25.532
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -49.559
Dist. restrs. and SS energy: 2.478 (S_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: 179
Temperature: 1.150000
Total energy: -455.508008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.508008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.207680 (E_RNA)
where:
Base-Base interactions energy: -297.165
where: short stacking energy: -122.581
Base-Backbone interact. energy: -0.845
local terms energy: -160.198302
where:
bonds (distance) C4'-P energy: -32.766
bonds (distance) P-C4' energy: -33.006
flat angles C4'-P-C4' energy: -40.047
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -31.563
Dist. restrs. and SS energy: 2.700 (S_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: 179
Temperature: 1.200000
Total energy: -365.257556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.257556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.972503 (E_RNA)
where:
Base-Base interactions energy: -232.242
where: short stacking energy: -98.989
Base-Backbone interact. energy: 0.820
local terms energy: -135.550408
where:
bonds (distance) C4'-P energy: -34.198
bonds (distance) P-C4' energy: -30.348
flat angles C4'-P-C4' energy: -26.069
flat angles P-C4'-P energy: -16.264
tors. eta vs tors. theta energy: -28.672
Dist. restrs. and SS energy: 1.715 (S_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: 179
Temperature: 1.250000
Total energy: -396.445713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.445713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.098786 (E_RNA)
where:
Base-Base interactions energy: -269.727
where: short stacking energy: -123.584
Base-Backbone interact. energy: -2.353
local terms energy: -127.907459
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -19.130
flat angles C4'-P-C4' energy: -30.883
flat angles P-C4'-P energy: -18.062
tors. eta vs tors. theta energy: -34.566
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -342.422884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.422884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.758753 (E_RNA)
where:
Base-Base interactions energy: -224.977
where: short stacking energy: -106.935
Base-Backbone interact. energy: -0.171
local terms energy: -120.667199
where:
bonds (distance) C4'-P energy: -25.487
bonds (distance) P-C4' energy: -26.978
flat angles C4'-P-C4' energy: -21.622
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -24.706
Dist. restrs. and SS energy: 3.336 (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: 8
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -268.514602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.514602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.567700 (E_RNA)
where:
Base-Base interactions energy: -165.861
where: short stacking energy: -73.776
Base-Backbone interact. energy: -1.161
local terms energy: -105.545977
where:
bonds (distance) C4'-P energy: -26.933
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -26.041
flat angles P-C4'-P energy: -18.210
tors. eta vs tors. theta energy: -7.301
Dist. restrs. and SS energy: 4.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -562.756292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.756292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.200441 (E_RNA)
where:
Base-Base interactions energy: -384.928
where: short stacking energy: -161.941
Base-Backbone interact. energy: -0.452
local terms energy: -179.820748
where:
bonds (distance) C4'-P energy: -32.697
bonds (distance) P-C4' energy: -38.716
flat angles C4'-P-C4' energy: -39.538
flat angles P-C4'-P energy: -25.552
tors. eta vs tors. theta energy: -43.318
Dist. restrs. and SS energy: 2.444 (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: 10
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -566.482294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.482294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.395907 (E_RNA)
where:
Base-Base interactions energy: -402.365
where: short stacking energy: -172.691
Base-Backbone interact. energy: -0.193
local terms energy: -165.838157
where:
bonds (distance) C4'-P energy: -32.224
bonds (distance) P-C4' energy: -23.869
flat angles C4'-P-C4' energy: -34.653
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -55.311
Dist. restrs. and SS energy: 1.914 (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: 2
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -516.937197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.937197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.249053 (E_RNA)
where:
Base-Base interactions energy: -358.971
where: short stacking energy: -156.071
Base-Backbone interact. energy: -0.705
local terms energy: -158.573959
where:
bonds (distance) C4'-P energy: -22.757
bonds (distance) P-C4' energy: -27.365
flat angles C4'-P-C4' energy: -30.400
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -52.162
Dist. restrs. and SS energy: 1.312 (S_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: 180
Temperature: 1.050000
Total energy: -508.637347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.637347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.227922 (E_RNA)
where:
Base-Base interactions energy: -345.018
where: short stacking energy: -146.864
Base-Backbone interact. energy: 2.592
local terms energy: -167.801740
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -37.235
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -48.280
Dist. restrs. and SS energy: 1.591 (S_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: 180
Temperature: 1.100000
Total energy: -519.043068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.043068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.563557 (E_RNA)
where:
Base-Base interactions energy: -360.931
where: short stacking energy: -164.573
Base-Backbone interact. energy: -0.021
local terms energy: -160.481922
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -23.119
flat angles C4'-P-C4' energy: -34.870
flat angles P-C4'-P energy: -24.926
tors. eta vs tors. theta energy: -49.063
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -476.480690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.480690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.661075 (E_RNA)
where:
Base-Base interactions energy: -324.983
where: short stacking energy: -137.272
Base-Backbone interact. energy: -0.336
local terms energy: -152.342224
where:
bonds (distance) C4'-P energy: -29.500
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -27.811
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -42.870
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -406.542596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.542596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.086529 (E_RNA)
where:
Base-Base interactions energy: -262.056
where: short stacking energy: -120.082
Base-Backbone interact. energy: -0.282
local terms energy: -145.748536
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -35.325
flat angles C4'-P-C4' energy: -34.918
flat angles P-C4'-P energy: -18.029
tors. eta vs tors. theta energy: -29.445
Dist. restrs. and SS energy: 1.544 (S_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: 180
Temperature: 1.250000
Total energy: -356.991269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.991269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.059671 (E_RNA)
where:
Base-Base interactions energy: -210.771
where: short stacking energy: -114.388
Base-Backbone interact. energy: -0.225
local terms energy: -148.063680
where:
bonds (distance) C4'-P energy: -27.929
bonds (distance) P-C4' energy: -32.699
flat angles C4'-P-C4' energy: -34.481
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -33.526
Dist. restrs. and SS energy: 2.068 (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: 8
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -287.623803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.623803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.235743 (E_RNA)
where:
Base-Base interactions energy: -183.413
where: short stacking energy: -91.900
Base-Backbone interact. energy: -0.510
local terms energy: -106.586876
where:
bonds (distance) C4'-P energy: -22.614
bonds (distance) P-C4' energy: -21.290
flat angles C4'-P-C4' energy: -33.041
flat angles P-C4'-P energy: -13.768
tors. eta vs tors. theta energy: -15.874
Dist. restrs. and SS energy: 2.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -287.486293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.486293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.884475 (E_RNA)
where:
Base-Base interactions energy: -179.357
where: short stacking energy: -56.060
Base-Backbone interact. energy: -0.795
local terms energy: -110.897619
where:
bonds (distance) C4'-P energy: -17.861
bonds (distance) P-C4' energy: -33.415
flat angles C4'-P-C4' energy: -29.114
flat angles P-C4'-P energy: -18.191
tors. eta vs tors. theta energy: -12.316
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -557.975549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.975549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.695998 (E_RNA)
where:
Base-Base interactions energy: -389.277
where: short stacking energy: -156.977
Base-Backbone interact. energy: -0.284
local terms energy: -171.134891
where:
bonds (distance) C4'-P energy: -29.853
bonds (distance) P-C4' energy: -33.866
flat angles C4'-P-C4' energy: -39.806
flat angles P-C4'-P energy: -18.068
tors. eta vs tors. theta energy: -49.542
Dist. restrs. and SS energy: 2.720 (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: 2
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -545.919363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.919363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.134066 (E_RNA)
where:
Base-Base interactions energy: -379.266
where: short stacking energy: -167.938
Base-Backbone interact. energy: -0.509
local terms energy: -168.359025
where:
bonds (distance) C4'-P energy: -24.068
bonds (distance) P-C4' energy: -34.644
flat angles C4'-P-C4' energy: -34.433
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -53.702
Dist. restrs. and SS energy: 2.215 (S_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: 181
Temperature: 1.000000
Total energy: -553.882137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.882137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.778259 (E_RNA)
where:
Base-Base interactions energy: -386.078
where: short stacking energy: -170.377
Base-Backbone interact. energy: -0.510
local terms energy: -170.190313
where:
bonds (distance) C4'-P energy: -30.223
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -38.618
flat angles P-C4'-P energy: -20.397
tors. eta vs tors. theta energy: -50.544
Dist. restrs. and SS energy: 2.896 (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: 1
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -510.081033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.081033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.609461 (E_RNA)
where:
Base-Base interactions energy: -345.958
where: short stacking energy: -148.880
Base-Backbone interact. energy: -0.196
local terms energy: -165.616328
where:
bonds (distance) C4'-P energy: -33.092
bonds (distance) P-C4' energy: -32.579
flat angles C4'-P-C4' energy: -30.476
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -44.852
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -521.849823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.849823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.302846 (E_RNA)
where:
Base-Base interactions energy: -367.240
where: short stacking energy: -165.522
Base-Backbone interact. energy: -0.045
local terms energy: -156.017708
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -23.956
flat angles C4'-P-C4' energy: -28.160
flat angles P-C4'-P energy: -24.690
tors. eta vs tors. theta energy: -49.276
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -494.771616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.771616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.276284 (E_RNA)
where:
Base-Base interactions energy: -321.881
where: short stacking energy: -138.816
Base-Backbone interact. energy: 0.918
local terms energy: -175.314137
where:
bonds (distance) C4'-P energy: -29.496
bonds (distance) P-C4' energy: -37.246
flat angles C4'-P-C4' energy: -38.440
flat angles P-C4'-P energy: -25.367
tors. eta vs tors. theta energy: -44.765
Dist. restrs. and SS energy: 1.505 (S_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: 181
Temperature: 1.200000
Total energy: -400.762383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.762383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.548607 (E_RNA)
where:
Base-Base interactions energy: -255.850
where: short stacking energy: -101.234
Base-Backbone interact. energy: -0.908
local terms energy: -146.790512
where:
bonds (distance) C4'-P energy: -30.869
bonds (distance) P-C4' energy: -31.572
flat angles C4'-P-C4' energy: -35.154
flat angles P-C4'-P energy: -24.917
tors. eta vs tors. theta energy: -24.279
Dist. restrs. and SS energy: 2.786 (S_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: 181
Temperature: 1.250000
Total energy: -294.904297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.904297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.426951 (E_RNA)
where:
Base-Base interactions energy: -162.576
where: short stacking energy: -79.876
Base-Backbone interact. energy: -1.404
local terms energy: -133.643940
where:
bonds (distance) C4'-P energy: -28.919
bonds (distance) P-C4' energy: -33.679
flat angles C4'-P-C4' energy: -30.727
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -20.025
Dist. restrs. and SS energy: 2.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -331.706480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.706480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.196513 (E_RNA)
where:
Base-Base interactions energy: -211.405
where: short stacking energy: -95.539
Base-Backbone interact. energy: -0.023
local terms energy: -122.768468
where:
bonds (distance) C4'-P energy: -19.141
bonds (distance) P-C4' energy: -25.988
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -24.522
Dist. restrs. and SS energy: 2.490 (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: 3
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -303.154126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.154126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.304724 (E_RNA)
where:
Base-Base interactions energy: -184.657
where: short stacking energy: -74.798
Base-Backbone interact. energy: -0.257
local terms energy: -120.391022
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -30.740
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -24.171
tors. eta vs tors. theta energy: -8.080
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -568.164445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.164445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.585081 (E_RNA)
where:
Base-Base interactions energy: -401.032
where: short stacking energy: -177.271
Base-Backbone interact. energy: -0.241
local terms energy: -168.311406
where:
bonds (distance) C4'-P energy: -31.473
bonds (distance) P-C4' energy: -32.555
flat angles C4'-P-C4' energy: -31.435
flat angles P-C4'-P energy: -22.016
tors. eta vs tors. theta energy: -50.832
Dist. restrs. and SS energy: 1.421 (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: 2
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -554.781519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.781519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.769516 (E_RNA)
where:
Base-Base interactions energy: -377.824
where: short stacking energy: -162.984
Base-Backbone interact. energy: -0.635
local terms energy: -178.310565
where:
bonds (distance) C4'-P energy: -36.361
bonds (distance) P-C4' energy: -33.360
flat angles C4'-P-C4' energy: -32.339
flat angles P-C4'-P energy: -25.941
tors. eta vs tors. theta energy: -50.310
Dist. restrs. and SS energy: 1.988 (S_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: 182
Temperature: 1.000000
Total energy: -537.783950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.783950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.708919 (E_RNA)
where:
Base-Base interactions energy: -368.944
where: short stacking energy: -160.978
Base-Backbone interact. energy: 0.549
local terms energy: -172.313302
where:
bonds (distance) C4'-P energy: -30.922
bonds (distance) P-C4' energy: -35.862
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -49.826
Dist. restrs. and SS energy: 2.925 (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: 1
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -531.369191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.369191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.303625 (E_RNA)
where:
Base-Base interactions energy: -349.298
where: short stacking energy: -157.097
Base-Backbone interact. energy: -0.854
local terms energy: -184.150990
where:
bonds (distance) C4'-P energy: -35.868
bonds (distance) P-C4' energy: -39.014
flat angles C4'-P-C4' energy: -36.943
flat angles P-C4'-P energy: -24.342
tors. eta vs tors. theta energy: -47.983
Dist. restrs. and SS energy: 2.934 (S_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: 182
Temperature: 1.100000
Total energy: -489.881408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.881408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.166001 (E_RNA)
where:
Base-Base interactions energy: -336.533
where: short stacking energy: -136.963
Base-Backbone interact. energy: -0.181
local terms energy: -155.452273
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -37.403
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -16.970
tors. eta vs tors. theta energy: -45.914
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -477.274615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.274615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.477102 (E_RNA)
where:
Base-Base interactions energy: -324.099
where: short stacking energy: -135.872
Base-Backbone interact. energy: 0.621
local terms energy: -155.999415
where:
bonds (distance) C4'-P energy: -28.815
bonds (distance) P-C4' energy: -29.687
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -19.769
tors. eta vs tors. theta energy: -45.708
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -393.715488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.715488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.955409 (E_RNA)
where:
Base-Base interactions energy: -259.044
where: short stacking energy: -110.627
Base-Backbone interact. energy: -0.063
local terms energy: -137.194414
where:
bonds (distance) C4'-P energy: -29.407
bonds (distance) P-C4' energy: -27.505
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -19.795
tors. eta vs tors. theta energy: -29.517
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -306.534822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.534822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.293725 (E_RNA)
where:
Base-Base interactions energy: -182.259
where: short stacking energy: -100.185
Base-Backbone interact. energy: -0.215
local terms energy: -128.557232
where:
bonds (distance) C4'-P energy: -30.784
bonds (distance) P-C4' energy: -33.046
flat angles C4'-P-C4' energy: -25.747
flat angles P-C4'-P energy: -18.642
tors. eta vs tors. theta energy: -20.338
Dist. restrs. and SS energy: 2.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -339.994053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.994053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.551100 (E_RNA)
where:
Base-Base interactions energy: -223.643
where: short stacking energy: -110.176
Base-Backbone interact. energy: -0.817
local terms energy: -117.091567
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -28.389
flat angles C4'-P-C4' energy: -21.934
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -23.384
Dist. restrs. and SS energy: 1.557 (S_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: 182
Temperature: 1.350000
Total energy: -264.883058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.883058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.958716 (E_RNA)
where:
Base-Base interactions energy: -152.181
where: short stacking energy: -77.920
Base-Backbone interact. energy: -0.446
local terms energy: -114.330811
where:
bonds (distance) C4'-P energy: -33.490
bonds (distance) P-C4' energy: -27.605
flat angles C4'-P-C4' energy: -27.985
flat angles P-C4'-P energy: -15.555
tors. eta vs tors. theta energy: -9.696
Dist. restrs. and SS energy: 2.076 (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: 6
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -567.299428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.299428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.708352 (E_RNA)
where:
Base-Base interactions energy: -393.290
where: short stacking energy: -160.123
Base-Backbone interact. energy: -0.185
local terms energy: -176.233597
where:
bonds (distance) C4'-P energy: -34.629
bonds (distance) P-C4' energy: -31.225
flat angles C4'-P-C4' energy: -36.744
flat angles P-C4'-P energy: -20.672
tors. eta vs tors. theta energy: -52.964
Dist. restrs. and SS energy: 2.409 (S_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: 183
Temperature: 0.950000
Total energy: -570.493114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.493114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.227989 (E_RNA)
where:
Base-Base interactions energy: -394.463
where: short stacking energy: -177.356
Base-Backbone interact. energy: -0.044
local terms energy: -177.721025
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -32.180
flat angles C4'-P-C4' energy: -31.765
flat angles P-C4'-P energy: -31.143
tors. eta vs tors. theta energy: -56.605
Dist. restrs. and SS energy: 1.735 (S_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: -526.727422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.727422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.388298 (E_RNA)
where:
Base-Base interactions energy: -349.070
where: short stacking energy: -152.986
Base-Backbone interact. energy: 0.810
local terms energy: -183.096209
where:
bonds (distance) C4'-P energy: -36.125
bonds (distance) P-C4' energy: -33.119
flat angles C4'-P-C4' energy: -37.088
flat angles P-C4'-P energy: -29.179
tors. eta vs tors. theta energy: -47.585
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -514.624646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.624646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.581507 (E_RNA)
where:
Base-Base interactions energy: -343.253
where: short stacking energy: -148.254
Base-Backbone interact. energy: -0.573
local terms energy: -173.756090
where:
bonds (distance) C4'-P energy: -32.522
bonds (distance) P-C4' energy: -33.556
flat angles C4'-P-C4' energy: -34.918
flat angles P-C4'-P energy: -22.881
tors. eta vs tors. theta energy: -49.878
Dist. restrs. and SS energy: 2.957 (S_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: 183
Temperature: 1.100000
Total energy: -501.652601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.652601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.682547 (E_RNA)
where:
Base-Base interactions energy: -347.671
where: short stacking energy: -154.329
Base-Backbone interact. energy: -0.312
local terms energy: -154.699368
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -26.854
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -42.621
Dist. restrs. and SS energy: 1.030 (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: 5
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -392.336763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.336763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.816001 (E_RNA)
where:
Base-Base interactions energy: -262.531
where: short stacking energy: -119.300
Base-Backbone interact. energy: -0.613
local terms energy: -132.672198
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -32.715
flat angles P-C4'-P energy: -12.432
tors. eta vs tors. theta energy: -31.948
Dist. restrs. and SS energy: 3.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -470.082700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.082700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.039261 (E_RNA)
where:
Base-Base interactions energy: -317.008
where: short stacking energy: -134.321
Base-Backbone interact. energy: -1.703
local terms energy: -153.328081
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -33.662
flat angles C4'-P-C4' energy: -33.943
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -37.660
Dist. restrs. and SS energy: 1.957 (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: 7
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -376.704344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.704344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.577031 (E_RNA)
where:
Base-Base interactions energy: -246.127
where: short stacking energy: -93.760
Base-Backbone interact. energy: -0.362
local terms energy: -132.088213
where:
bonds (distance) C4'-P energy: -28.273
bonds (distance) P-C4' energy: -33.499
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -11.531
tors. eta vs tors. theta energy: -28.719
Dist. restrs. and SS energy: 1.873 (S_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: 183
Temperature: 1.300000
Total energy: -294.473326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.473326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.225118 (E_RNA)
where:
Base-Base interactions energy: -176.394
where: short stacking energy: -86.858
Base-Backbone interact. energy: -0.675
local terms energy: -120.156428
where:
bonds (distance) C4'-P energy: -31.555
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -20.402
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -21.379
Dist. restrs. and SS energy: 2.752 (S_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: 183
Temperature: 1.350000
Total energy: -249.831498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.831498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.905584 (E_RNA)
where:
Base-Base interactions energy: -157.628
where: short stacking energy: -80.774
Base-Backbone interact. energy: 2.960
local terms energy: -98.237544
where:
bonds (distance) C4'-P energy: -23.928
bonds (distance) P-C4' energy: -22.292
flat angles C4'-P-C4' energy: -23.299
flat angles P-C4'-P energy: -18.956
tors. eta vs tors. theta energy: -9.762
Dist. restrs. and SS energy: 3.074 (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: 10
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -595.078038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.078038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.627593 (E_RNA)
where:
Base-Base interactions energy: -409.416
where: short stacking energy: -189.246
Base-Backbone interact. energy: -0.780
local terms energy: -187.432345
where:
bonds (distance) C4'-P energy: -32.190
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -37.500
flat angles P-C4'-P energy: -32.026
tors. eta vs tors. theta energy: -56.948
Dist. restrs. and SS energy: 2.550 (S_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: 184
Temperature: 0.950000
Total energy: -565.975862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.975862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.254804 (E_RNA)
where:
Base-Base interactions energy: -400.747
where: short stacking energy: -163.713
Base-Backbone interact. energy: 0.947
local terms energy: -168.454601
where:
bonds (distance) C4'-P energy: -31.510
bonds (distance) P-C4' energy: -29.193
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -54.404
Dist. restrs. and SS energy: 2.279 (S_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: 184
Temperature: 1.000000
Total energy: -526.027291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.027291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.013869 (E_RNA)
where:
Base-Base interactions energy: -358.562
where: short stacking energy: -165.518
Base-Backbone interact. energy: 0.544
local terms energy: -172.382126
where:
bonds (distance) C4'-P energy: -30.338
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -37.696
flat angles P-C4'-P energy: -27.369
tors. eta vs tors. theta energy: -46.395
Dist. restrs. and SS energy: 2.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -529.768571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.768571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.765692 (E_RNA)
where:
Base-Base interactions energy: -348.567
where: short stacking energy: -166.271
Base-Backbone interact. energy: -0.255
local terms energy: -182.943539
where:
bonds (distance) C4'-P energy: -33.335
bonds (distance) P-C4' energy: -36.587
flat angles C4'-P-C4' energy: -38.029
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -52.082
Dist. restrs. and SS energy: 1.997 (S_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: 184
Temperature: 1.100000
Total energy: -501.066743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.066743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.941514 (E_RNA)
where:
Base-Base interactions energy: -326.924
where: short stacking energy: -134.955
Base-Backbone interact. energy: -0.414
local terms energy: -175.603758
where:
bonds (distance) C4'-P energy: -32.433
bonds (distance) P-C4' energy: -34.015
flat angles C4'-P-C4' energy: -39.279
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -46.439
Dist. restrs. and SS energy: 1.875 (S_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: 184
Temperature: 1.150000
Total energy: -375.771201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.771201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.107476 (E_RNA)
where:
Base-Base interactions energy: -236.778
where: short stacking energy: -106.966
Base-Backbone interact. energy: -0.266
local terms energy: -141.064130
where:
bonds (distance) C4'-P energy: -26.754
bonds (distance) P-C4' energy: -33.088
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -27.530
Dist. restrs. and SS energy: 2.336 (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: 7
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -375.709190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.709190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.449122 (E_RNA)
where:
Base-Base interactions energy: -244.574
where: short stacking energy: -108.343
Base-Backbone interact. energy: -0.347
local terms energy: -132.528364
where:
bonds (distance) C4'-P energy: -27.736
bonds (distance) P-C4' energy: -33.672
flat angles C4'-P-C4' energy: -26.122
flat angles P-C4'-P energy: -13.951
tors. eta vs tors. theta energy: -31.048
Dist. restrs. and SS energy: 1.740 (S_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: 184
Temperature: 1.250000
Total energy: -428.580834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.580834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.128190 (E_RNA)
where:
Base-Base interactions energy: -291.857
where: short stacking energy: -126.743
Base-Backbone interact. energy: -0.871
local terms energy: -138.400442
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -26.601
flat angles C4'-P-C4' energy: -27.884
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -34.370
Dist. restrs. and SS energy: 2.547 (S_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: 184
Temperature: 1.300000
Total energy: -292.017040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.017040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.523857 (E_RNA)
where:
Base-Base interactions energy: -179.498
where: short stacking energy: -76.782
Base-Backbone interact. energy: -2.478
local terms energy: -114.720235
where:
bonds (distance) C4'-P energy: -30.350
bonds (distance) P-C4' energy: -34.048
flat angles C4'-P-C4' energy: -19.516
flat angles P-C4'-P energy: -15.495
tors. eta vs tors. theta energy: -15.312
Dist. restrs. and SS energy: 4.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -266.625003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.625003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.258542 (E_RNA)
where:
Base-Base interactions energy: -148.833
where: short stacking energy: -67.585
Base-Backbone interact. energy: -0.706
local terms energy: -118.720227
where:
bonds (distance) C4'-P energy: -34.134
bonds (distance) P-C4' energy: -38.050
flat angles C4'-P-C4' energy: -19.159
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -8.152
Dist. restrs. and SS energy: 1.634 (S_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: 185
Temperature: 0.900000
Total energy: -574.524712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.524712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.974472 (E_RNA)
where:
Base-Base interactions energy: -393.692
where: short stacking energy: -188.316
Base-Backbone interact. energy: -0.105
local terms energy: -183.442586
where:
bonds (distance) C4'-P energy: -29.694
bonds (distance) P-C4' energy: -35.648
flat angles C4'-P-C4' energy: -30.976
flat angles P-C4'-P energy: -24.993
tors. eta vs tors. theta energy: -62.131
Dist. restrs. and SS energy: 2.450 (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: 185
Temperature: 0.950000
Total energy: -571.977188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.977188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.943510 (E_RNA)
where:
Base-Base interactions energy: -386.192
where: short stacking energy: -163.935
Base-Backbone interact. energy: 0.834
local terms energy: -187.585903
where:
bonds (distance) C4'-P energy: -33.074
bonds (distance) P-C4' energy: -38.524
flat angles C4'-P-C4' energy: -37.164
flat angles P-C4'-P energy: -24.950
tors. eta vs tors. theta energy: -53.874
Dist. restrs. and SS energy: 0.966 (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: 2
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -533.795816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.795816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.889646 (E_RNA)
where:
Base-Base interactions energy: -358.516
where: short stacking energy: -162.639
Base-Backbone interact. energy: -0.445
local terms energy: -176.928360
where:
bonds (distance) C4'-P energy: -36.209
bonds (distance) P-C4' energy: -31.601
flat angles C4'-P-C4' energy: -39.632
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -51.392
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -522.380017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.380017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.109120 (E_RNA)
where:
Base-Base interactions energy: -351.585
where: short stacking energy: -158.321
Base-Backbone interact. energy: -0.863
local terms energy: -171.660364
where:
bonds (distance) C4'-P energy: -27.118
bonds (distance) P-C4' energy: -29.183
flat angles C4'-P-C4' energy: -37.350
flat angles P-C4'-P energy: -24.622
tors. eta vs tors. theta energy: -53.387
Dist. restrs. and SS energy: 1.729 (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: 1
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -516.318295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.318295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.783348 (E_RNA)
where:
Base-Base interactions energy: -344.965
where: short stacking energy: -143.542
Base-Backbone interact. energy: -0.373
local terms energy: -172.568087
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -34.271
flat angles C4'-P-C4' energy: -35.735
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -49.617
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -433.153010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.153010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.469362 (E_RNA)
where:
Base-Base interactions energy: -295.737
where: short stacking energy: -128.110
Base-Backbone interact. energy: -0.340
local terms energy: -138.391567
where:
bonds (distance) C4'-P energy: -24.928
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -20.534
tors. eta vs tors. theta energy: -32.995
Dist. restrs. and SS energy: 1.316 (S_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: 185
Temperature: 1.200000
Total energy: -403.450933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.450933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.399815 (E_RNA)
where:
Base-Base interactions energy: -279.592
where: short stacking energy: -128.460
Base-Backbone interact. energy: 1.826
local terms energy: -128.634137
where:
bonds (distance) C4'-P energy: -26.543
bonds (distance) P-C4' energy: -27.147
flat angles C4'-P-C4' energy: -24.863
flat angles P-C4'-P energy: -15.493
tors. eta vs tors. theta energy: -34.589
Dist. restrs. and SS energy: 2.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -431.252734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.252734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.274276 (E_RNA)
where:
Base-Base interactions energy: -279.386
where: short stacking energy: -118.970
Base-Backbone interact. energy: -0.208
local terms energy: -153.679521
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -39.435
Dist. restrs. and SS energy: 2.022 (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: 3
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -284.530976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.530976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.115368 (E_RNA)
where:
Base-Base interactions energy: -174.017
where: short stacking energy: -77.136
Base-Backbone interact. energy: -0.948
local terms energy: -111.150189
where:
bonds (distance) C4'-P energy: -19.230
bonds (distance) P-C4' energy: -28.941
flat angles C4'-P-C4' energy: -26.688
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -16.143
Dist. restrs. and SS energy: 1.584 (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: 8
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -255.138461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.138461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.831161 (E_RNA)
where:
Base-Base interactions energy: -158.891
where: short stacking energy: -81.977
Base-Backbone interact. energy: -0.316
local terms energy: -99.624103
where:
bonds (distance) C4'-P energy: -24.244
bonds (distance) P-C4' energy: -21.640
flat angles C4'-P-C4' energy: -25.621
flat angles P-C4'-P energy: -17.053
tors. eta vs tors. theta energy: -11.067
Dist. restrs. and SS energy: 3.693 (S_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: -578.177381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.177381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.354443 (E_RNA)
where:
Base-Base interactions energy: -390.784
where: short stacking energy: -169.018
Base-Backbone interact. energy: -0.290
local terms energy: -189.281100
where:
bonds (distance) C4'-P energy: -34.850
bonds (distance) P-C4' energy: -31.985
flat angles C4'-P-C4' energy: -39.166
flat angles P-C4'-P energy: -29.760
tors. eta vs tors. theta energy: -53.519
Dist. restrs. and SS energy: 2.177 (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: 10
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -579.781225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.781225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.924750 (E_RNA)
where:
Base-Base interactions energy: -398.871
where: short stacking energy: -177.835
Base-Backbone interact. energy: -0.200
local terms energy: -183.491722
where:
bonds (distance) C4'-P energy: -34.029
bonds (distance) P-C4' energy: -36.018
flat angles C4'-P-C4' energy: -40.532
flat angles P-C4'-P energy: -15.738
tors. eta vs tors. theta energy: -57.174
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -519.863034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.863034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.252567 (E_RNA)
where:
Base-Base interactions energy: -366.829
where: short stacking energy: -143.439
Base-Backbone interact. energy: -0.566
local terms energy: -154.857262
where:
bonds (distance) C4'-P energy: -25.255
bonds (distance) P-C4' energy: -29.642
flat angles C4'-P-C4' energy: -36.718
flat angles P-C4'-P energy: -21.427
tors. eta vs tors. theta energy: -41.815
Dist. restrs. and SS energy: 2.390 (S_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: -523.032141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.032141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.618916 (E_RNA)
where:
Base-Base interactions energy: -356.781
where: short stacking energy: -161.012
Base-Backbone interact. energy: -0.152
local terms energy: -168.686195
where:
bonds (distance) C4'-P energy: -31.867
bonds (distance) P-C4' energy: -30.091
flat angles C4'-P-C4' energy: -33.237
flat angles P-C4'-P energy: -18.640
tors. eta vs tors. theta energy: -54.851
Dist. restrs. and SS energy: 2.587 (S_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: 186
Temperature: 1.100000
Total energy: -506.722932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.722932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.798372 (E_RNA)
where:
Base-Base interactions energy: -344.999
where: short stacking energy: -143.273
Base-Backbone interact. energy: -0.114
local terms energy: -163.685304
where:
bonds (distance) C4'-P energy: -37.294
bonds (distance) P-C4' energy: -31.639
flat angles C4'-P-C4' energy: -25.999
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -49.404
Dist. restrs. and SS energy: 2.075 (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: 7
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -414.725465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.725465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.015374 (E_RNA)
where:
Base-Base interactions energy: -267.128
where: short stacking energy: -125.571
Base-Backbone interact. energy: -1.034
local terms energy: -149.853378
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -35.704
flat angles C4'-P-C4' energy: -32.716
flat angles P-C4'-P energy: -16.255
tors. eta vs tors. theta energy: -35.059
Dist. restrs. and SS energy: 3.290 (S_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: 186
Temperature: 1.200000
Total energy: -466.187858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.187858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.631681 (E_RNA)
where:
Base-Base interactions energy: -321.450
where: short stacking energy: -137.824
Base-Backbone interact. energy: -0.025
local terms energy: -146.156633
where:
bonds (distance) C4'-P energy: -30.907
bonds (distance) P-C4' energy: -27.010
flat angles C4'-P-C4' energy: -30.646
flat angles P-C4'-P energy: -18.015
tors. eta vs tors. theta energy: -39.580
Dist. restrs. and SS energy: 1.444 (S_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: 186
Temperature: 1.250000
Total energy: -374.415241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.415241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.791752 (E_RNA)
where:
Base-Base interactions energy: -230.105
where: short stacking energy: -112.241
Base-Backbone interact. energy: -0.523
local terms energy: -146.666779
where:
bonds (distance) C4'-P energy: -34.369
bonds (distance) P-C4' energy: -23.603
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -25.803
tors. eta vs tors. theta energy: -29.618
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -275.904694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.904694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.128607 (E_RNA)
where:
Base-Base interactions energy: -163.057
where: short stacking energy: -81.680
Base-Backbone interact. energy: -0.387
local terms energy: -114.684469
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -25.673
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -16.421
tors. eta vs tors. theta energy: -10.766
Dist. restrs. and SS energy: 2.224 (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: 8
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -274.679241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.679241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.234315 (E_RNA)
where:
Base-Base interactions energy: -162.184
where: short stacking energy: -78.721
Base-Backbone interact. energy: -0.207
local terms energy: -114.843121
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -28.471
flat angles C4'-P-C4' energy: -26.774
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -15.932
Dist. restrs. and SS energy: 2.555 (S_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: -567.289595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.289595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.459218 (E_RNA)
where:
Base-Base interactions energy: -387.683
where: short stacking energy: -169.243
Base-Backbone interact. energy: -0.990
local terms energy: -180.785921
where:
bonds (distance) C4'-P energy: -28.451
bonds (distance) P-C4' energy: -36.856
flat angles C4'-P-C4' energy: -35.198
flat angles P-C4'-P energy: -27.738
tors. eta vs tors. theta energy: -52.542
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -569.219931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.219931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.636916 (E_RNA)
where:
Base-Base interactions energy: -384.851
where: short stacking energy: -167.987
Base-Backbone interact. energy: -0.050
local terms energy: -186.735614
where:
bonds (distance) C4'-P energy: -32.217
bonds (distance) P-C4' energy: -33.991
flat angles C4'-P-C4' energy: -38.740
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: -57.731
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -531.882414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.882414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.904459 (E_RNA)
where:
Base-Base interactions energy: -368.769
where: short stacking energy: -152.781
Base-Backbone interact. energy: -0.164
local terms energy: -164.971665
where:
bonds (distance) C4'-P energy: -31.655
bonds (distance) P-C4' energy: -30.290
flat angles C4'-P-C4' energy: -29.673
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -47.428
Dist. restrs. and SS energy: 2.022 (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: 187
Temperature: 1.050000
Total energy: -507.127111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.127111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.622669 (E_RNA)
where:
Base-Base interactions energy: -342.444
where: short stacking energy: -154.197
Base-Backbone interact. energy: 0.560
local terms energy: -167.738769
where:
bonds (distance) C4'-P energy: -29.374
bonds (distance) P-C4' energy: -27.797
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -51.383
Dist. restrs. and SS energy: 2.496 (S_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: 187
Temperature: 1.100000
Total energy: -498.672242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.672242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.539323 (E_RNA)
where:
Base-Base interactions energy: -336.975
where: short stacking energy: -143.351
Base-Backbone interact. energy: -0.217
local terms energy: -163.347428
where:
bonds (distance) C4'-P energy: -32.601
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -33.779
flat angles P-C4'-P energy: -18.179
tors. eta vs tors. theta energy: -45.030
Dist. restrs. and SS energy: 1.867 (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: 4
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -464.644205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.644205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.307101 (E_RNA)
where:
Base-Base interactions energy: -323.474
where: short stacking energy: -136.373
Base-Backbone interact. energy: -0.095
local terms energy: -142.737761
where:
bonds (distance) C4'-P energy: -22.955
bonds (distance) P-C4' energy: -28.532
flat angles C4'-P-C4' energy: -31.293
flat angles P-C4'-P energy: -17.916
tors. eta vs tors. theta energy: -42.042
Dist. restrs. and SS energy: 1.663 (S_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: -399.914220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.914220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.699683 (E_RNA)
where:
Base-Base interactions energy: -262.318
where: short stacking energy: -118.998
Base-Backbone interact. energy: -0.107
local terms energy: -140.275072
where:
bonds (distance) C4'-P energy: -32.852
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -33.948
flat angles P-C4'-P energy: -10.407
tors. eta vs tors. theta energy: -32.884
Dist. restrs. and SS energy: 2.785 (S_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: 187
Temperature: 1.250000
Total energy: -353.597678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.597678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.316419 (E_RNA)
where:
Base-Base interactions energy: -220.181
where: short stacking energy: -92.693
Base-Backbone interact. energy: -0.269
local terms energy: -138.200697
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -31.821
flat angles C4'-P-C4' energy: -37.979
flat angles P-C4'-P energy: -12.883
tors. eta vs tors. theta energy: -27.784
Dist. restrs. and SS energy: 4.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -276.029087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.029087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.024157 (E_RNA)
where:
Base-Base interactions energy: -158.363
where: short stacking energy: -79.434
Base-Backbone interact. energy: -0.426
local terms energy: -120.318325
where:
bonds (distance) C4'-P energy: -25.300
bonds (distance) P-C4' energy: -30.708
flat angles C4'-P-C4' energy: -21.918
flat angles P-C4'-P energy: -24.207
tors. eta vs tors. theta energy: -18.185
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -272.627676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.627676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.261090 (E_RNA)
where:
Base-Base interactions energy: -165.279
where: short stacking energy: -73.420
Base-Backbone interact. energy: -0.472
local terms energy: -108.510886
where:
bonds (distance) C4'-P energy: -27.387
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -19.803
flat angles P-C4'-P energy: -16.620
tors. eta vs tors. theta energy: -15.143
Dist. restrs. and SS energy: 1.633 (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: 6
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -576.443472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.443472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.523718 (E_RNA)
where:
Base-Base interactions energy: -389.879
where: short stacking energy: -171.378
Base-Backbone interact. energy: -0.215
local terms energy: -188.429894
where:
bonds (distance) C4'-P energy: -30.567
bonds (distance) P-C4' energy: -34.094
flat angles C4'-P-C4' energy: -38.274
flat angles P-C4'-P energy: -29.534
tors. eta vs tors. theta energy: -55.960
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -560.837397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.837397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.713591 (E_RNA)
where:
Base-Base interactions energy: -379.398
where: short stacking energy: -176.589
Base-Backbone interact. energy: -0.287
local terms energy: -183.028518
where:
bonds (distance) C4'-P energy: -34.180
bonds (distance) P-C4' energy: -34.390
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -54.452
Dist. restrs. and SS energy: 1.876 (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: 9
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -526.603811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.603811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.308026 (E_RNA)
where:
Base-Base interactions energy: -370.217
where: short stacking energy: -150.190
Base-Backbone interact. energy: 0.518
local terms energy: -159.608067
where:
bonds (distance) C4'-P energy: -31.567
bonds (distance) P-C4' energy: -36.156
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -41.251
Dist. restrs. and SS energy: 2.704 (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: 2
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -505.876550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.876550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.673938 (E_RNA)
where:
Base-Base interactions energy: -345.904
where: short stacking energy: -148.573
Base-Backbone interact. energy: -0.865
local terms energy: -161.905137
where:
bonds (distance) C4'-P energy: -31.717
bonds (distance) P-C4' energy: -24.389
flat angles C4'-P-C4' energy: -35.390
flat angles P-C4'-P energy: -16.245
tors. eta vs tors. theta energy: -54.164
Dist. restrs. and SS energy: 2.797 (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: 1
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -495.615695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.615695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.886113 (E_RNA)
where:
Base-Base interactions energy: -333.244
where: short stacking energy: -148.659
Base-Backbone interact. energy: -0.823
local terms energy: -163.819055
where:
bonds (distance) C4'-P energy: -28.894
bonds (distance) P-C4' energy: -33.044
flat angles C4'-P-C4' energy: -34.151
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -42.799
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -483.573807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.573807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.986062 (E_RNA)
where:
Base-Base interactions energy: -327.246
where: short stacking energy: -145.257
Base-Backbone interact. energy: -1.068
local terms energy: -158.671827
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -30.563
flat angles P-C4'-P energy: -23.162
tors. eta vs tors. theta energy: -50.196
Dist. restrs. and SS energy: 3.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -387.302616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.302616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.211247 (E_RNA)
where:
Base-Base interactions energy: -243.601
where: short stacking energy: -106.840
Base-Backbone interact. energy: -0.537
local terms energy: -146.072913
where:
bonds (distance) C4'-P energy: -31.418
bonds (distance) P-C4' energy: -39.131
flat angles C4'-P-C4' energy: -27.958
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -23.568
Dist. restrs. and SS energy: 2.909 (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: 5
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -366.745125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.745125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.900415 (E_RNA)
where:
Base-Base interactions energy: -248.394
where: short stacking energy: -113.747
Base-Backbone interact. energy: 0.081
local terms energy: -122.587936
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -24.498
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -18.434
tors. eta vs tors. theta energy: -25.923
Dist. restrs. and SS energy: 4.155 (S_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: 188
Temperature: 1.300000
Total energy: -286.628178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.628178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.862654 (E_RNA)
where:
Base-Base interactions energy: -170.097
where: short stacking energy: -75.615
Base-Backbone interact. energy: 0.755
local terms energy: -119.520890
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -32.183
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -12.302
Dist. restrs. and SS energy: 2.234 (S_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: 188
Temperature: 1.350000
Total energy: -267.824964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.824964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.109617 (E_RNA)
where:
Base-Base interactions energy: -154.178
where: short stacking energy: -73.807
Base-Backbone interact. energy: -0.355
local terms energy: -115.968584
where:
bonds (distance) C4'-P energy: -30.422
bonds (distance) P-C4' energy: -32.431
flat angles C4'-P-C4' energy: -24.702
flat angles P-C4'-P energy: -13.810
tors. eta vs tors. theta energy: -14.604
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -578.971786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.971786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.472558 (E_RNA)
where:
Base-Base interactions energy: -396.109
where: short stacking energy: -175.260
Base-Backbone interact. energy: -0.854
local terms energy: -184.510169
where:
bonds (distance) C4'-P energy: -35.232
bonds (distance) P-C4' energy: -33.509
flat angles C4'-P-C4' energy: -36.736
flat angles P-C4'-P energy: -24.594
tors. eta vs tors. theta energy: -54.439
Dist. restrs. and SS energy: 2.501 (S_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: 189
Temperature: 0.950000
Total energy: -564.675600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.675600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.749066 (E_RNA)
where:
Base-Base interactions energy: -390.591
where: short stacking energy: -167.067
Base-Backbone interact. energy: -0.979
local terms energy: -175.179974
where:
bonds (distance) C4'-P energy: -29.576
bonds (distance) P-C4' energy: -27.817
flat angles C4'-P-C4' energy: -36.100
flat angles P-C4'-P energy: -28.537
tors. eta vs tors. theta energy: -53.151
Dist. restrs. and SS energy: 2.073 (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: 9
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -520.636361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.636361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.581965 (E_RNA)
where:
Base-Base interactions energy: -360.825
where: short stacking energy: -148.144
Base-Backbone interact. energy: 0.531
local terms energy: -162.287971
where:
bonds (distance) C4'-P energy: -22.835
bonds (distance) P-C4' energy: -32.556
flat angles C4'-P-C4' energy: -35.760
flat angles P-C4'-P energy: -27.607
tors. eta vs tors. theta energy: -43.531
Dist. restrs. and SS energy: 1.946 (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: 1
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -513.570265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.570265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.015036 (E_RNA)
where:
Base-Base interactions energy: -345.422
where: short stacking energy: -148.985
Base-Backbone interact. energy: -0.900
local terms energy: -170.693037
where:
bonds (distance) C4'-P energy: -36.598
bonds (distance) P-C4' energy: -37.353
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -21.463
tors. eta vs tors. theta energy: -44.278
Dist. restrs. and SS energy: 3.445 (S_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: 189
Temperature: 1.100000
Total energy: -496.135730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.135730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.093382 (E_RNA)
where:
Base-Base interactions energy: -332.588
where: short stacking energy: -140.427
Base-Backbone interact. energy: -0.133
local terms energy: -166.372094
where:
bonds (distance) C4'-P energy: -33.402
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -35.081
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -44.777
Dist. restrs. and SS energy: 2.958 (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: 4
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -496.845255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.845255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.234108 (E_RNA)
where:
Base-Base interactions energy: -338.530
where: short stacking energy: -150.872
Base-Backbone interact. energy: -0.600
local terms energy: -159.104131
where:
bonds (distance) C4'-P energy: -29.020
bonds (distance) P-C4' energy: -29.407
flat angles C4'-P-C4' energy: -28.363
flat angles P-C4'-P energy: -25.314
tors. eta vs tors. theta energy: -47.000
Dist. restrs. and SS energy: 1.389 (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: 7
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -392.044516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.044516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.504616 (E_RNA)
where:
Base-Base interactions energy: -255.899
where: short stacking energy: -99.512
Base-Backbone interact. energy: 1.059
local terms energy: -138.664291
where:
bonds (distance) C4'-P energy: -27.838
bonds (distance) P-C4' energy: -32.547
flat angles C4'-P-C4' energy: -26.316
flat angles P-C4'-P energy: -23.721
tors. eta vs tors. theta energy: -28.242
Dist. restrs. and SS energy: 1.460 (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: 5
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -380.788115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.788115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.031687 (E_RNA)
where:
Base-Base interactions energy: -245.784
where: short stacking energy: -111.637
Base-Backbone interact. energy: -0.150
local terms energy: -137.435621
where:
bonds (distance) C4'-P energy: -21.792
bonds (distance) P-C4' energy: -35.152
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -15.521
tors. eta vs tors. theta energy: -31.536
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -305.840721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.840721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.306275 (E_RNA)
where:
Base-Base interactions energy: -185.621
where: short stacking energy: -95.559
Base-Backbone interact. energy: -1.591
local terms energy: -121.094896
where:
bonds (distance) C4'-P energy: -16.889
bonds (distance) P-C4' energy: -32.467
flat angles C4'-P-C4' energy: -33.721
flat angles P-C4'-P energy: -15.967
tors. eta vs tors. theta energy: -22.052
Dist. restrs. and SS energy: 2.466 (S_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: 189
Temperature: 1.350000
Total energy: -218.445415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.445415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.208003 (E_RNA)
where:
Base-Base interactions energy: -113.590
where: short stacking energy: -65.895
Base-Backbone interact. energy: 0.962
local terms energy: -113.579103
where:
bonds (distance) C4'-P energy: -33.878
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -30.571
flat angles P-C4'-P energy: -4.751
tors. eta vs tors. theta energy: -16.069
Dist. restrs. and SS energy: 7.763 (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: 10
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -575.218152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.218152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.548201 (E_RNA)
where:
Base-Base interactions energy: -390.496
where: short stacking energy: -179.736
Base-Backbone interact. energy: -0.026
local terms energy: -187.388924
where:
bonds (distance) C4'-P energy: -30.259
bonds (distance) P-C4' energy: -30.373
flat angles C4'-P-C4' energy: -38.950
flat angles P-C4'-P energy: -33.245
tors. eta vs tors. theta energy: -54.562
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -558.656682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.656682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.587094 (E_RNA)
where:
Base-Base interactions energy: -377.569
where: short stacking energy: -164.713
Base-Backbone interact. energy: -0.161
local terms energy: -182.857115
where:
bonds (distance) C4'-P energy: -36.303
bonds (distance) P-C4' energy: -29.861
flat angles C4'-P-C4' energy: -34.329
flat angles P-C4'-P energy: -28.755
tors. eta vs tors. theta energy: -53.609
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -511.049925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.049925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.082667 (E_RNA)
where:
Base-Base interactions energy: -347.044
where: short stacking energy: -155.562
Base-Backbone interact. energy: -0.282
local terms energy: -166.756881
where:
bonds (distance) C4'-P energy: -36.329
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -46.378
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -514.175371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.175371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.823023 (E_RNA)
where:
Base-Base interactions energy: -351.822
where: short stacking energy: -142.517
Base-Backbone interact. energy: -0.790
local terms energy: -163.211098
where:
bonds (distance) C4'-P energy: -29.296
bonds (distance) P-C4' energy: -31.285
flat angles C4'-P-C4' energy: -31.225
flat angles P-C4'-P energy: -25.819
tors. eta vs tors. theta energy: -45.586
Dist. restrs. and SS energy: 1.648 (S_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: 190
Temperature: 1.100000
Total energy: -505.234348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.234348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.273974 (E_RNA)
where:
Base-Base interactions energy: -351.478
where: short stacking energy: -154.046
Base-Backbone interact. energy: -0.252
local terms energy: -158.544094
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -48.012
Dist. restrs. and SS energy: 5.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -475.708631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.708631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.953245 (E_RNA)
where:
Base-Base interactions energy: -326.727
where: short stacking energy: -132.563
Base-Backbone interact. energy: 0.937
local terms energy: -153.164037
where:
bonds (distance) C4'-P energy: -25.891
bonds (distance) P-C4' energy: -39.024
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -14.922
tors. eta vs tors. theta energy: -43.474
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: 7, replica: 5
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -401.561950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.561950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.026476 (E_RNA)
where:
Base-Base interactions energy: -264.162
where: short stacking energy: -123.543
Base-Backbone interact. energy: -0.199
local terms energy: -139.665539
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -32.197
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -15.641
tors. eta vs tors. theta energy: -31.163
Dist. restrs. and SS energy: 2.465 (S_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: 190
Temperature: 1.250000
Total energy: -371.460071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.460071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.516472 (E_RNA)
where:
Base-Base interactions energy: -222.522
where: short stacking energy: -104.978
Base-Backbone interact. energy: -1.740
local terms energy: -149.254551
where:
bonds (distance) C4'-P energy: -31.077
bonds (distance) P-C4' energy: -34.840
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -24.821
tors. eta vs tors. theta energy: -29.588
Dist. restrs. and SS energy: 2.056 (S_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: 190
Temperature: 1.300000
Total energy: -309.591030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.591030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.759656 (E_RNA)
where:
Base-Base interactions energy: -187.514
where: short stacking energy: -78.390
Base-Backbone interact. energy: -1.124
local terms energy: -124.121011
where:
bonds (distance) C4'-P energy: -33.791
bonds (distance) P-C4' energy: -34.462
flat angles C4'-P-C4' energy: -26.831
flat angles P-C4'-P energy: -12.809
tors. eta vs tors. theta energy: -16.228
Dist. restrs. and SS energy: 3.169 (S_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: 190
Temperature: 1.350000
Total energy: -226.353014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.353014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.519186 (E_RNA)
where:
Base-Base interactions energy: -116.343
where: short stacking energy: -67.734
Base-Backbone interact. energy: -0.826
local terms energy: -112.349364
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -27.657
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -12.156
tors. eta vs tors. theta energy: -17.985
Dist. restrs. and SS energy: 3.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -582.832786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.832786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.941571 (E_RNA)
where:
Base-Base interactions energy: -408.186
where: short stacking energy: -186.928
Base-Backbone interact. energy: -0.437
local terms energy: -177.198725
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -33.693
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -24.788
tors. eta vs tors. theta energy: -56.097
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -554.135434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.135434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.897321 (E_RNA)
where:
Base-Base interactions energy: -367.735
where: short stacking energy: -168.304
Base-Backbone interact. energy: -0.004
local terms energy: -189.158915
where:
bonds (distance) C4'-P energy: -33.566
bonds (distance) P-C4' energy: -34.781
flat angles C4'-P-C4' energy: -38.539
flat angles P-C4'-P energy: -29.498
tors. eta vs tors. theta energy: -52.775
Dist. restrs. and SS energy: 2.762 (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: 1
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -526.065149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.065149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.709675 (E_RNA)
where:
Base-Base interactions energy: -356.421
where: short stacking energy: -152.507
Base-Backbone interact. energy: -0.481
local terms energy: -171.965711
where:
bonds (distance) C4'-P energy: -30.514
bonds (distance) P-C4' energy: -33.423
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -26.689
tors. eta vs tors. theta energy: -47.970
Dist. restrs. and SS energy: 2.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -507.174574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.174574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.195260 (E_RNA)
where:
Base-Base interactions energy: -339.233
where: short stacking energy: -144.235
Base-Backbone interact. energy: -0.250
local terms energy: -169.712532
where:
bonds (distance) C4'-P energy: -32.355
bonds (distance) P-C4' energy: -31.881
flat angles C4'-P-C4' energy: -32.619
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -49.823
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -472.138769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.138769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.551470 (E_RNA)
where:
Base-Base interactions energy: -322.165
where: short stacking energy: -141.439
Base-Backbone interact. energy: 3.675
local terms energy: -156.060838
where:
bonds (distance) C4'-P energy: -30.837
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -34.431
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -42.002
Dist. restrs. and SS energy: 2.413 (S_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: 191
Temperature: 1.150000
Total energy: -398.238832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.238832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.767492 (E_RNA)
where:
Base-Base interactions energy: -265.492
where: short stacking energy: -111.374
Base-Backbone interact. energy: -0.240
local terms energy: -134.036381
where:
bonds (distance) C4'-P energy: -23.172
bonds (distance) P-C4' energy: -32.455
flat angles C4'-P-C4' energy: -38.972
flat angles P-C4'-P energy: -11.537
tors. eta vs tors. theta energy: -27.900
Dist. restrs. and SS energy: 1.529 (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: 2
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -457.344699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.344699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.155280 (E_RNA)
where:
Base-Base interactions energy: -317.992
where: short stacking energy: -139.436
Base-Backbone interact. energy: -1.307
local terms energy: -140.855956
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -15.829
tors. eta vs tors. theta energy: -39.281
Dist. restrs. and SS energy: 2.811 (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: 8
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -340.205983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.205983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.086954 (E_RNA)
where:
Base-Base interactions energy: -206.109
where: short stacking energy: -89.327
Base-Backbone interact. energy: 0.401
local terms energy: -137.379529
where:
bonds (distance) C4'-P energy: -31.290
bonds (distance) P-C4' energy: -26.782
flat angles C4'-P-C4' energy: -34.077
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -24.707
Dist. restrs. and SS energy: 2.881 (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: 7
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -294.357774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.357774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.652685 (E_RNA)
where:
Base-Base interactions energy: -182.817
where: short stacking energy: -91.467
Base-Backbone interact. energy: -1.100
local terms energy: -114.735655
where:
bonds (distance) C4'-P energy: -28.489
bonds (distance) P-C4' energy: -24.488
flat angles C4'-P-C4' energy: -26.376
flat angles P-C4'-P energy: -18.792
tors. eta vs tors. theta energy: -16.592
Dist. restrs. and SS energy: 4.295 (S_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: 191
Temperature: 1.350000
Total energy: -243.326494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.326494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.412649 (E_RNA)
where:
Base-Base interactions energy: -143.159
where: short stacking energy: -64.738
Base-Backbone interact. energy: 0.000
local terms energy: -102.253586
where:
bonds (distance) C4'-P energy: -22.873
bonds (distance) P-C4' energy: -18.943
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -12.053
Dist. restrs. and SS energy: 2.086 (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: 10
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -572.189990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.189990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.103614 (E_RNA)
where:
Base-Base interactions energy: -384.416
where: short stacking energy: -167.580
Base-Backbone interact. energy: -1.712
local terms energy: -189.975934
where:
bonds (distance) C4'-P energy: -37.197
bonds (distance) P-C4' energy: -35.014
flat angles C4'-P-C4' energy: -38.347
flat angles P-C4'-P energy: -26.698
tors. eta vs tors. theta energy: -52.720
Dist. restrs. and SS energy: 3.914 (S_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: 192
Temperature: 0.950000
Total energy: -576.638708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.638708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.859674 (E_RNA)
where:
Base-Base interactions energy: -385.853
where: short stacking energy: -176.091
Base-Backbone interact. energy: -0.023
local terms energy: -192.983173
where:
bonds (distance) C4'-P energy: -29.267
bonds (distance) P-C4' energy: -39.424
flat angles C4'-P-C4' energy: -39.348
flat angles P-C4'-P energy: -26.965
tors. eta vs tors. theta energy: -57.980
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -554.802857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.802857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.371838 (E_RNA)
where:
Base-Base interactions energy: -380.729
where: short stacking energy: -164.965
Base-Backbone interact. energy: -0.027
local terms energy: -176.615430
where:
bonds (distance) C4'-P energy: -29.117
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -26.483
tors. eta vs tors. theta energy: -55.782
Dist. restrs. and SS energy: 2.569 (S_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: 192
Temperature: 1.050000
Total energy: -498.227558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.227558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.947905 (E_RNA)
where:
Base-Base interactions energy: -333.498
where: short stacking energy: -149.453
Base-Backbone interact. energy: 0.176
local terms energy: -167.625764
where:
bonds (distance) C4'-P energy: -36.776
bonds (distance) P-C4' energy: -27.164
flat angles C4'-P-C4' energy: -37.641
flat angles P-C4'-P energy: -23.165
tors. eta vs tors. theta energy: -42.880
Dist. restrs. and SS energy: 2.720 (S_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: 192
Temperature: 1.100000
Total energy: -446.941078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.941078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.365022 (E_RNA)
where:
Base-Base interactions energy: -297.839
where: short stacking energy: -147.725
Base-Backbone interact. energy: -0.332
local terms energy: -151.194212
where:
bonds (distance) C4'-P energy: -22.743
bonds (distance) P-C4' energy: -31.525
flat angles C4'-P-C4' energy: -35.532
flat angles P-C4'-P energy: -17.160
tors. eta vs tors. theta energy: -44.234
Dist. restrs. and SS energy: 2.424 (S_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: 192
Temperature: 1.150000
Total energy: -459.196096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.196096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.177395 (E_RNA)
where:
Base-Base interactions energy: -311.144
where: short stacking energy: -137.268
Base-Backbone interact. energy: -0.191
local terms energy: -148.842201
where:
bonds (distance) C4'-P energy: -28.339
bonds (distance) P-C4' energy: -29.923
flat angles C4'-P-C4' energy: -30.373
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -38.026
Dist. restrs. and SS energy: 0.981 (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: 2
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -443.861735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.861735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.669356 (E_RNA)
where:
Base-Base interactions energy: -297.241
where: short stacking energy: -112.404
Base-Backbone interact. energy: -0.245
local terms energy: -149.183193
where:
bonds (distance) C4'-P energy: -30.918
bonds (distance) P-C4' energy: -27.050
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -37.374
Dist. restrs. and SS energy: 2.808 (S_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: 192
Temperature: 1.250000
Total energy: -364.240426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.240426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.314343 (E_RNA)
where:
Base-Base interactions energy: -229.205
where: short stacking energy: -110.225
Base-Backbone interact. energy: 0.578
local terms energy: -137.687337
where:
bonds (distance) C4'-P energy: -31.223
bonds (distance) P-C4' energy: -34.791
flat angles C4'-P-C4' energy: -28.565
flat angles P-C4'-P energy: -16.321
tors. eta vs tors. theta energy: -26.788
Dist. restrs. and SS energy: 2.074 (S_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: 192
Temperature: 1.300000
Total energy: -271.883760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.883760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.367493 (E_RNA)
where:
Base-Base interactions energy: -149.387
where: short stacking energy: -69.694
Base-Backbone interact. energy: 0.367
local terms energy: -125.348000
where:
bonds (distance) C4'-P energy: -29.304
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -30.745
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -15.609
Dist. restrs. and SS energy: 2.484 (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: 7
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -324.318432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.318432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.200954 (E_RNA)
where:
Base-Base interactions energy: -187.114
where: short stacking energy: -90.539
Base-Backbone interact. energy: -0.138
local terms energy: -138.948795
where:
bonds (distance) C4'-P energy: -28.160
bonds (distance) P-C4' energy: -34.452
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -25.616
Dist. restrs. and SS energy: 1.883 (S_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: -586.115458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.115458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.575390 (E_RNA)
where:
Base-Base interactions energy: -408.599
where: short stacking energy: -181.998
Base-Backbone interact. energy: 0.352
local terms energy: -180.652331
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -33.040
flat angles C4'-P-C4' energy: -36.309
flat angles P-C4'-P energy: -27.705
tors. eta vs tors. theta energy: -57.629
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -573.455599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.455599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.361818 (E_RNA)
where:
Base-Base interactions energy: -386.728
where: short stacking energy: -177.181
Base-Backbone interact. energy: -0.018
local terms energy: -188.616368
where:
bonds (distance) C4'-P energy: -35.198
bonds (distance) P-C4' energy: -38.051
flat angles C4'-P-C4' energy: -36.011
flat angles P-C4'-P energy: -25.955
tors. eta vs tors. theta energy: -53.401
Dist. restrs. and SS energy: 1.906 (S_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: 193
Temperature: 1.000000
Total energy: -552.146498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.146498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.151089 (E_RNA)
where:
Base-Base interactions energy: -371.929
where: short stacking energy: -162.563
Base-Backbone interact. energy: -0.764
local terms energy: -182.889636
where:
bonds (distance) C4'-P energy: -36.490
bonds (distance) P-C4' energy: -29.362
flat angles C4'-P-C4' energy: -36.113
flat angles P-C4'-P energy: -28.042
tors. eta vs tors. theta energy: -52.883
Dist. restrs. and SS energy: 3.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -514.170335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.170335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.494736 (E_RNA)
where:
Base-Base interactions energy: -339.636
where: short stacking energy: -145.103
Base-Backbone interact. energy: -0.205
local terms energy: -175.653118
where:
bonds (distance) C4'-P energy: -33.277
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -32.457
flat angles P-C4'-P energy: -28.290
tors. eta vs tors. theta energy: -48.763
Dist. restrs. and SS energy: 1.324 (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: 5
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -442.529415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.529415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.366847 (E_RNA)
where:
Base-Base interactions energy: -295.208
where: short stacking energy: -135.009
Base-Backbone interact. energy: -0.493
local terms energy: -151.452547
where:
bonds (distance) C4'-P energy: -26.347
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -35.986
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -36.675
Dist. restrs. and SS energy: 3.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -430.925706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.925706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.965143 (E_RNA)
where:
Base-Base interactions energy: -285.446
where: short stacking energy: -126.698
Base-Backbone interact. energy: -0.140
local terms energy: -147.378600
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -27.240
flat angles C4'-P-C4' energy: -29.301
flat angles P-C4'-P energy: -25.698
tors. eta vs tors. theta energy: -39.220
Dist. restrs. and SS energy: 2.039 (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: 2
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -475.198019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.198019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.294319 (E_RNA)
where:
Base-Base interactions energy: -326.667
where: short stacking energy: -123.336
Base-Backbone interact. energy: 0.271
local terms energy: -150.897660
where:
bonds (distance) C4'-P energy: -23.957
bonds (distance) P-C4' energy: -35.057
flat angles C4'-P-C4' energy: -25.528
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -41.940
Dist. restrs. and SS energy: 2.096 (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: 193
Temperature: 1.250000
Total energy: -373.930276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.930276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.492518 (E_RNA)
where:
Base-Base interactions energy: -252.843
where: short stacking energy: -113.030
Base-Backbone interact. energy: -0.429
local terms energy: -123.220748
where:
bonds (distance) C4'-P energy: -22.274
bonds (distance) P-C4' energy: -25.811
flat angles C4'-P-C4' energy: -35.512
flat angles P-C4'-P energy: -10.001
tors. eta vs tors. theta energy: -29.623
Dist. restrs. and SS energy: 2.562 (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: 3
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -265.847238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.847238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.673244 (E_RNA)
where:
Base-Base interactions energy: -152.279
where: short stacking energy: -85.676
Base-Backbone interact. energy: -0.910
local terms energy: -114.484179
where:
bonds (distance) C4'-P energy: -29.776
bonds (distance) P-C4' energy: -32.417
flat angles C4'-P-C4' energy: -20.111
flat angles P-C4'-P energy: -12.777
tors. eta vs tors. theta energy: -19.404
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -295.855541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.855541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.770379 (E_RNA)
where:
Base-Base interactions energy: -170.690
where: short stacking energy: -73.739
Base-Backbone interact. energy: -0.533
local terms energy: -126.547316
where:
bonds (distance) C4'-P energy: -26.977
bonds (distance) P-C4' energy: -31.804
flat angles C4'-P-C4' energy: -23.690
flat angles P-C4'-P energy: -24.612
tors. eta vs tors. theta energy: -19.464
Dist. restrs. and SS energy: 1.915 (S_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: 194
Temperature: 0.900000
Total energy: -590.876948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.876948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.811360 (E_RNA)
where:
Base-Base interactions energy: -406.332
where: short stacking energy: -183.559
Base-Backbone interact. energy: -0.754
local terms energy: -186.725427
where:
bonds (distance) C4'-P energy: -31.747
bonds (distance) P-C4' energy: -34.472
flat angles C4'-P-C4' energy: -38.981
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -57.719
Dist. restrs. and SS energy: 2.934 (S_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: 194
Temperature: 0.950000
Total energy: -579.403029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.403029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.613419 (E_RNA)
where:
Base-Base interactions energy: -402.731
where: short stacking energy: -181.056
Base-Backbone interact. energy: -0.013
local terms energy: -178.869073
where:
bonds (distance) C4'-P energy: -28.970
bonds (distance) P-C4' energy: -39.606
flat angles C4'-P-C4' energy: -37.000
flat angles P-C4'-P energy: -19.284
tors. eta vs tors. theta energy: -54.009
Dist. restrs. and SS energy: 2.210 (S_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: 194
Temperature: 1.000000
Total energy: -543.429246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.429246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.633578 (E_RNA)
where:
Base-Base interactions energy: -374.404
where: short stacking energy: -162.528
Base-Backbone interact. energy: -0.637
local terms energy: -169.592280
where:
bonds (distance) C4'-P energy: -31.853
bonds (distance) P-C4' energy: -31.645
flat angles C4'-P-C4' energy: -34.366
flat angles P-C4'-P energy: -24.837
tors. eta vs tors. theta energy: -46.891
Dist. restrs. and SS energy: 1.204 (S_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: 194
Temperature: 1.050000
Total energy: -505.673828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.673828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.403192 (E_RNA)
where:
Base-Base interactions energy: -349.308
where: short stacking energy: -146.778
Base-Backbone interact. energy: -0.354
local terms energy: -158.740697
where:
bonds (distance) C4'-P energy: -30.744
bonds (distance) P-C4' energy: -30.817
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -44.388
Dist. restrs. and SS energy: 2.729 (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: 5
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -431.449968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.449968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.083893 (E_RNA)
where:
Base-Base interactions energy: -280.162
where: short stacking energy: -126.746
Base-Backbone interact. energy: -1.156
local terms energy: -153.766086
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -34.881
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -36.507
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -426.501555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.501555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.008455 (E_RNA)
where:
Base-Base interactions energy: -287.042
where: short stacking energy: -125.102
Base-Backbone interact. energy: 0.997
local terms energy: -142.963875
where:
bonds (distance) C4'-P energy: -33.777
bonds (distance) P-C4' energy: -33.600
flat angles C4'-P-C4' energy: -28.054
flat angles P-C4'-P energy: -14.977
tors. eta vs tors. theta energy: -32.556
Dist. restrs. and SS energy: 2.507 (S_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: 194
Temperature: 1.200000
Total energy: -474.134531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.134531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.551248 (E_RNA)
where:
Base-Base interactions energy: -333.999
where: short stacking energy: -148.416
Base-Backbone interact. energy: 1.201
local terms energy: -143.752965
where:
bonds (distance) C4'-P energy: -18.598
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -33.331
flat angles P-C4'-P energy: -15.013
tors. eta vs tors. theta energy: -45.721
Dist. restrs. and SS energy: 2.417 (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: 8
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -330.252280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.252280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.889134 (E_RNA)
where:
Base-Base interactions energy: -224.313
where: short stacking energy: -94.805
Base-Backbone interact. energy: -0.337
local terms energy: -107.239337
where:
bonds (distance) C4'-P energy: -22.004
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -16.141
tors. eta vs tors. theta energy: -22.527
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -354.005905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.005905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.741515 (E_RNA)
where:
Base-Base interactions energy: -216.608
where: short stacking energy: -97.949
Base-Backbone interact. energy: -0.388
local terms energy: -139.745678
where:
bonds (distance) C4'-P energy: -30.620
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -23.912
flat angles P-C4'-P energy: -22.642
tors. eta vs tors. theta energy: -33.118
Dist. restrs. and SS energy: 2.736 (S_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: 194
Temperature: 1.350000
Total energy: -259.267408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.267408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.741382 (E_RNA)
where:
Base-Base interactions energy: -145.742
where: short stacking energy: -72.097
Base-Backbone interact. energy: -0.029
local terms energy: -115.969991
where:
bonds (distance) C4'-P energy: -26.850
bonds (distance) P-C4' energy: -33.079
flat angles C4'-P-C4' energy: -25.072
flat angles P-C4'-P energy: -15.060
tors. eta vs tors. theta energy: -15.908
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -590.957345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.957345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.432225 (E_RNA)
where:
Base-Base interactions energy: -408.192
where: short stacking energy: -172.221
Base-Backbone interact. energy: -0.502
local terms energy: -185.737783
where:
bonds (distance) C4'-P energy: -30.699
bonds (distance) P-C4' energy: -32.679
flat angles C4'-P-C4' energy: -38.979
flat angles P-C4'-P energy: -27.043
tors. eta vs tors. theta energy: -56.338
Dist. restrs. and SS energy: 3.475 (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: 6
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -584.208519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.208519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.053245 (E_RNA)
where:
Base-Base interactions energy: -400.981
where: short stacking energy: -187.772
Base-Backbone interact. energy: -0.002
local terms energy: -185.069743
where:
bonds (distance) C4'-P energy: -32.185
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -38.634
flat angles P-C4'-P energy: -25.609
tors. eta vs tors. theta energy: -57.947
Dist. restrs. and SS energy: 1.845 (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: 1
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -550.152069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.152069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.855199 (E_RNA)
where:
Base-Base interactions energy: -379.596
where: short stacking energy: -171.089
Base-Backbone interact. energy: -0.400
local terms energy: -173.533702
where:
bonds (distance) C4'-P energy: -36.193
bonds (distance) P-C4' energy: -26.877
flat angles C4'-P-C4' energy: -39.651
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -48.377
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -511.785631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.785631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.293939 (E_RNA)
where:
Base-Base interactions energy: -367.285
where: short stacking energy: -158.146
Base-Backbone interact. energy: -0.820
local terms energy: -146.189206
where:
bonds (distance) C4'-P energy: -24.783
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -21.298
flat angles P-C4'-P energy: -25.068
tors. eta vs tors. theta energy: -46.051
Dist. restrs. and SS energy: 2.508 (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: 195
Temperature: 1.100000
Total energy: -471.576197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.576197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.777462 (E_RNA)
where:
Base-Base interactions energy: -309.958
where: short stacking energy: -132.430
Base-Backbone interact. energy: -0.293
local terms energy: -163.526646
where:
bonds (distance) C4'-P energy: -28.737
bonds (distance) P-C4' energy: -35.375
flat angles C4'-P-C4' energy: -33.011
flat angles P-C4'-P energy: -26.769
tors. eta vs tors. theta energy: -39.635
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -460.023809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.023809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.331860 (E_RNA)
where:
Base-Base interactions energy: -315.217
where: short stacking energy: -142.817
Base-Backbone interact. energy: -0.197
local terms energy: -146.917482
where:
bonds (distance) C4'-P energy: -21.399
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -34.136
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -44.530
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -416.740002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.740002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.907077 (E_RNA)
where:
Base-Base interactions energy: -282.643
where: short stacking energy: -123.115
Base-Backbone interact. energy: -0.144
local terms energy: -139.310754
where:
bonds (distance) C4'-P energy: -21.282
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -34.437
flat angles P-C4'-P energy: -14.747
tors. eta vs tors. theta energy: -35.256
Dist. restrs. and SS energy: 3.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -325.732383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.732383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.880835 (E_RNA)
where:
Base-Base interactions energy: -198.701
where: short stacking energy: -71.715
Base-Backbone interact. energy: 1.485
local terms energy: -131.665210
where:
bonds (distance) C4'-P energy: -30.935
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -22.187
tors. eta vs tors. theta energy: -17.737
Dist. restrs. and SS energy: 3.148 (S_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: 195
Temperature: 1.300000
Total energy: -327.806090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.806090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.021603 (E_RNA)
where:
Base-Base interactions energy: -208.697
where: short stacking energy: -95.703
Base-Backbone interact. energy: -0.387
local terms energy: -119.937364
where:
bonds (distance) C4'-P energy: -25.426
bonds (distance) P-C4' energy: -31.057
flat angles C4'-P-C4' energy: -35.626
flat angles P-C4'-P energy: -12.466
tors. eta vs tors. theta energy: -15.362
Dist. restrs. and SS energy: 1.216 (S_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: 195
Temperature: 1.350000
Total energy: -209.311472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.311472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.402800 (E_RNA)
where:
Base-Base interactions energy: -113.698
where: short stacking energy: -58.305
Base-Backbone interact. energy: 0.564
local terms energy: -101.269081
where:
bonds (distance) C4'-P energy: -25.315
bonds (distance) P-C4' energy: -37.581
flat angles C4'-P-C4' energy: -21.735
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -4.046
Dist. restrs. and SS energy: 5.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -584.123503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.123503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.277839 (E_RNA)
where:
Base-Base interactions energy: -388.279
where: short stacking energy: -177.076
Base-Backbone interact. energy: -0.747
local terms energy: -197.252470
where:
bonds (distance) C4'-P energy: -32.665
bonds (distance) P-C4' energy: -38.143
flat angles C4'-P-C4' energy: -38.492
flat angles P-C4'-P energy: -29.079
tors. eta vs tors. theta energy: -58.873
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -587.414705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.414705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.765167 (E_RNA)
where:
Base-Base interactions energy: -396.577
where: short stacking energy: -180.046
Base-Backbone interact. energy: -0.127
local terms energy: -192.061019
where:
bonds (distance) C4'-P energy: -35.853
bonds (distance) P-C4' energy: -33.505
flat angles C4'-P-C4' energy: -41.064
flat angles P-C4'-P energy: -23.633
tors. eta vs tors. theta energy: -58.007
Dist. restrs. and SS energy: 1.350 (S_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: 196
Temperature: 1.000000
Total energy: -569.426530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.426530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.432574 (E_RNA)
where:
Base-Base interactions energy: -382.807
where: short stacking energy: -179.823
Base-Backbone interact. energy: -0.005
local terms energy: -188.952925
where:
bonds (distance) C4'-P energy: -32.713
bonds (distance) P-C4' energy: -34.100
flat angles C4'-P-C4' energy: -40.369
flat angles P-C4'-P energy: -25.325
tors. eta vs tors. theta energy: -56.446
Dist. restrs. and SS energy: 2.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -524.336358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.336358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.999584 (E_RNA)
where:
Base-Base interactions energy: -368.493
where: short stacking energy: -164.133
Base-Backbone interact. energy: -0.246
local terms energy: -157.260209
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -26.336
flat angles C4'-P-C4' energy: -34.379
flat angles P-C4'-P energy: -25.429
tors. eta vs tors. theta energy: -51.735
Dist. restrs. and SS energy: 1.663 (S_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: 196
Temperature: 1.100000
Total energy: -481.435204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.435204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.966943 (E_RNA)
where:
Base-Base interactions energy: -324.086
where: short stacking energy: -137.142
Base-Backbone interact. energy: -0.251
local terms energy: -161.859472
where:
bonds (distance) C4'-P energy: -34.385
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -25.356
tors. eta vs tors. theta energy: -38.836
Dist. restrs. and SS energy: 2.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -458.150793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.150793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.510391 (E_RNA)
where:
Base-Base interactions energy: -311.820
where: short stacking energy: -133.446
Base-Backbone interact. energy: -0.262
local terms energy: -148.501224
where:
bonds (distance) C4'-P energy: -28.326
bonds (distance) P-C4' energy: -24.818
flat angles C4'-P-C4' energy: -38.080
flat angles P-C4'-P energy: -14.485
tors. eta vs tors. theta energy: -42.792
Dist. restrs. and SS energy: 2.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -438.568341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.568341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.869632 (E_RNA)
where:
Base-Base interactions energy: -283.007
where: short stacking energy: -126.461
Base-Backbone interact. energy: -0.197
local terms energy: -158.665765
where:
bonds (distance) C4'-P energy: -33.658
bonds (distance) P-C4' energy: -32.498
flat angles C4'-P-C4' energy: -37.249
flat angles P-C4'-P energy: -17.856
tors. eta vs tors. theta energy: -37.404
Dist. restrs. and SS energy: 3.301 (S_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: 196
Temperature: 1.250000
Total energy: -326.039535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.039535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.817810 (E_RNA)
where:
Base-Base interactions energy: -209.141
where: short stacking energy: -86.981
Base-Backbone interact. energy: -0.161
local terms energy: -119.859211
where:
bonds (distance) C4'-P energy: -30.840
bonds (distance) P-C4' energy: -33.718
flat angles C4'-P-C4' energy: -27.074
flat angles P-C4'-P energy: -16.440
tors. eta vs tors. theta energy: -11.786
Dist. restrs. and SS energy: 1.778 (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: 8
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -326.826879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.826879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.338574 (E_RNA)
where:
Base-Base interactions energy: -204.972
where: short stacking energy: -108.435
Base-Backbone interact. energy: -0.164
local terms energy: -124.202672
where:
bonds (distance) C4'-P energy: -28.466
bonds (distance) P-C4' energy: -25.585
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -13.972
tors. eta vs tors. theta energy: -24.854
Dist. restrs. and SS energy: 2.512 (S_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: 196
Temperature: 1.350000
Total energy: -208.527354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.527354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.800818 (E_RNA)
where:
Base-Base interactions energy: -124.063
where: short stacking energy: -67.793
Base-Backbone interact. energy: -0.952
local terms energy: -87.786113
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -24.727
flat angles C4'-P-C4' energy: -26.654
flat angles P-C4'-P energy: -2.184
tors. eta vs tors. theta energy: -9.387
Dist. restrs. and SS energy: 4.273 (S_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: 197
Temperature: 0.900000
Total energy: -583.341217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.341217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.641362 (E_RNA)
where:
Base-Base interactions energy: -401.810
where: short stacking energy: -184.303
Base-Backbone interact. energy: -0.372
local terms energy: -183.459446
where:
bonds (distance) C4'-P energy: -32.666
bonds (distance) P-C4' energy: -34.474
flat angles C4'-P-C4' energy: -36.574
flat angles P-C4'-P energy: -26.609
tors. eta vs tors. theta energy: -53.137
Dist. restrs. and SS energy: 2.300 (S_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: -592.857597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.857597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.103373 (E_RNA)
where:
Base-Base interactions energy: -395.233
where: short stacking energy: -179.780
Base-Backbone interact. energy: -0.593
local terms energy: -198.277416
where:
bonds (distance) C4'-P energy: -37.982
bonds (distance) P-C4' energy: -37.015
flat angles C4'-P-C4' energy: -37.647
flat angles P-C4'-P energy: -26.882
tors. eta vs tors. theta energy: -58.753
Dist. restrs. and SS energy: 1.246 (S_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: 197
Temperature: 1.000000
Total energy: -558.656137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.656137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.573461 (E_RNA)
where:
Base-Base interactions energy: -380.978
where: short stacking energy: -166.912
Base-Backbone interact. energy: -0.007
local terms energy: -180.588387
where:
bonds (distance) C4'-P energy: -33.199
bonds (distance) P-C4' energy: -37.152
flat angles C4'-P-C4' energy: -34.116
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -51.715
Dist. restrs. and SS energy: 2.917 (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: 9
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -491.682477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.682477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.677750 (E_RNA)
where:
Base-Base interactions energy: -327.998
where: short stacking energy: -137.289
Base-Backbone interact. energy: -0.175
local terms energy: -165.504769
where:
bonds (distance) C4'-P energy: -32.008
bonds (distance) P-C4' energy: -32.832
flat angles C4'-P-C4' energy: -35.478
flat angles P-C4'-P energy: -19.582
tors. eta vs tors. theta energy: -45.605
Dist. restrs. and SS energy: 1.995 (S_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: 197
Temperature: 1.100000
Total energy: -469.464088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.464088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.328210 (E_RNA)
where:
Base-Base interactions energy: -313.483
where: short stacking energy: -131.326
Base-Backbone interact. energy: -0.720
local terms energy: -157.125303
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -35.473
flat angles C4'-P-C4' energy: -31.917
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -41.147
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -456.571385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.571385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.961254 (E_RNA)
where:
Base-Base interactions energy: -306.005
where: short stacking energy: -134.374
Base-Backbone interact. energy: -0.054
local terms energy: -152.902513
where:
bonds (distance) C4'-P energy: -29.758
bonds (distance) P-C4' energy: -29.160
flat angles C4'-P-C4' energy: -30.467
flat angles P-C4'-P energy: -21.880
tors. eta vs tors. theta energy: -41.637
Dist. restrs. and SS energy: 2.390 (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: 2
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -466.031276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.031276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.660148 (E_RNA)
where:
Base-Base interactions energy: -320.777
where: short stacking energy: -147.024
Base-Backbone interact. energy: -0.144
local terms energy: -148.738815
where:
bonds (distance) C4'-P energy: -24.495
bonds (distance) P-C4' energy: -32.783
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -41.383
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: 8, replica: 8
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -349.745587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.745587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.289345 (E_RNA)
where:
Base-Base interactions energy: -218.342
where: short stacking energy: -112.089
Base-Backbone interact. energy: 2.123
local terms energy: -135.760183
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -32.753
flat angles C4'-P-C4' energy: -25.617
flat angles P-C4'-P energy: -21.704
tors. eta vs tors. theta energy: -28.776
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -284.935526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.935526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.746654 (E_RNA)
where:
Base-Base interactions energy: -177.290
where: short stacking energy: -67.789
Base-Backbone interact. energy: -0.725
local terms energy: -109.732064
where:
bonds (distance) C4'-P energy: -28.957
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -25.003
flat angles P-C4'-P energy: -16.734
tors. eta vs tors. theta energy: -9.509
Dist. restrs. and SS energy: 2.811 (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: 3
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -216.860677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.860677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.019547 (E_RNA)
where:
Base-Base interactions energy: -144.251
where: short stacking energy: -65.118
Base-Backbone interact. energy: 3.967
local terms energy: -83.940781
where:
bonds (distance) C4'-P energy: -25.872
bonds (distance) P-C4' energy: -26.338
flat angles C4'-P-C4' energy: -19.571
flat angles P-C4'-P energy: -5.886
tors. eta vs tors. theta energy: -6.275
Dist. restrs. and SS energy: 7.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -590.888154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.888154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.021469 (E_RNA)
where:
Base-Base interactions energy: -405.808
where: short stacking energy: -178.477
Base-Backbone interact. energy: -0.055
local terms energy: -187.158362
where:
bonds (distance) C4'-P energy: -31.158
bonds (distance) P-C4' energy: -29.398
flat angles C4'-P-C4' energy: -37.271
flat angles P-C4'-P energy: -30.708
tors. eta vs tors. theta energy: -58.624
Dist. restrs. and SS energy: 2.133 (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: 10
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -577.291300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.291300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.665254 (E_RNA)
where:
Base-Base interactions energy: -388.115
where: short stacking energy: -167.389
Base-Backbone interact. energy: 0.452
local terms energy: -192.003019
where:
bonds (distance) C4'-P energy: -33.980
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -39.396
flat angles P-C4'-P energy: -30.921
tors. eta vs tors. theta energy: -54.653
Dist. restrs. and SS energy: 2.374 (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: 1
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -566.360144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.360144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.614503 (E_RNA)
where:
Base-Base interactions energy: -378.960
where: short stacking energy: -167.308
Base-Backbone interact. energy: -0.300
local terms energy: -189.354425
where:
bonds (distance) C4'-P energy: -36.992
bonds (distance) P-C4' energy: -37.414
flat angles C4'-P-C4' energy: -35.964
flat angles P-C4'-P energy: -29.011
tors. eta vs tors. theta energy: -49.974
Dist. restrs. and SS energy: 2.254 (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: 9
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -500.883750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.883750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.336395 (E_RNA)
where:
Base-Base interactions energy: -349.323
where: short stacking energy: -155.471
Base-Backbone interact. energy: -0.562
local terms energy: -153.451113
where:
bonds (distance) C4'-P energy: -33.728
bonds (distance) P-C4' energy: -25.241
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -17.201
tors. eta vs tors. theta energy: -46.103
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -467.488796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.488796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.565344 (E_RNA)
where:
Base-Base interactions energy: -312.719
where: short stacking energy: -133.151
Base-Backbone interact. energy: -0.929
local terms energy: -155.917710
where:
bonds (distance) C4'-P energy: -30.911
bonds (distance) P-C4' energy: -32.131
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -38.812
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -470.922275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.922275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.395023 (E_RNA)
where:
Base-Base interactions energy: -316.579
where: short stacking energy: -140.171
Base-Backbone interact. energy: -0.053
local terms energy: -156.762506
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -35.862
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -43.842
Dist. restrs. and SS energy: 2.473 (S_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: 198
Temperature: 1.200000
Total energy: -443.160761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.160761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.678786 (E_RNA)
where:
Base-Base interactions energy: -312.391
where: short stacking energy: -128.827
Base-Backbone interact. energy: -0.361
local terms energy: -132.926635
where:
bonds (distance) C4'-P energy: -18.555
bonds (distance) P-C4' energy: -20.828
flat angles C4'-P-C4' energy: -27.980
flat angles P-C4'-P energy: -23.042
tors. eta vs tors. theta energy: -42.521
Dist. restrs. and SS energy: 2.518 (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: 8
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -344.264005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.264005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.030845 (E_RNA)
where:
Base-Base interactions energy: -212.956
where: short stacking energy: -100.310
Base-Backbone interact. energy: -1.167
local terms energy: -131.907299
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -32.972
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -15.246
tors. eta vs tors. theta energy: -23.949
Dist. restrs. and SS energy: 1.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -242.501818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.501818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.093230 (E_RNA)
where:
Base-Base interactions energy: -138.728
where: short stacking energy: -63.630
Base-Backbone interact. energy: -0.519
local terms energy: -106.846949
where:
bonds (distance) C4'-P energy: -30.290
bonds (distance) P-C4' energy: -35.410
flat angles C4'-P-C4' energy: -24.350
flat angles P-C4'-P energy: -13.321
tors. eta vs tors. theta energy: -3.476
Dist. restrs. and SS energy: 3.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -253.996021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.996021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.266853 (E_RNA)
where:
Base-Base interactions energy: -146.547
where: short stacking energy: -58.156
Base-Backbone interact. energy: -0.928
local terms energy: -112.792111
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -35.921
flat angles C4'-P-C4' energy: -27.483
flat angles P-C4'-P energy: -13.223
tors. eta vs tors. theta energy: -10.027
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: 1, replica: 6
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -581.547269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.547269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.820266 (E_RNA)
where:
Base-Base interactions energy: -391.099
where: short stacking energy: -187.229
Base-Backbone interact. energy: -0.390
local terms energy: -192.331897
where:
bonds (distance) C4'-P energy: -36.020
bonds (distance) P-C4' energy: -37.677
flat angles C4'-P-C4' energy: -33.847
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -58.989
Dist. restrs. and SS energy: 2.273 (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: 1
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -565.631405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.631405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.210593 (E_RNA)
where:
Base-Base interactions energy: -387.971
where: short stacking energy: -191.428
Base-Backbone interact. energy: 2.914
local terms energy: -184.153834
where:
bonds (distance) C4'-P energy: -30.662
bonds (distance) P-C4' energy: -33.409
flat angles C4'-P-C4' energy: -42.937
flat angles P-C4'-P energy: -21.846
tors. eta vs tors. theta energy: -55.300
Dist. restrs. and SS energy: 3.579 (S_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: -554.353670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.353670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.214453 (E_RNA)
where:
Base-Base interactions energy: -376.005
where: short stacking energy: -167.630
Base-Backbone interact. energy: -0.065
local terms energy: -180.144670
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -37.466
flat angles P-C4'-P energy: -28.714
tors. eta vs tors. theta energy: -54.511
Dist. restrs. and SS energy: 1.861 (S_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: 199
Temperature: 1.050000
Total energy: -513.551251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.551251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.200120 (E_RNA)
where:
Base-Base interactions energy: -344.769
where: short stacking energy: -166.963
Base-Backbone interact. energy: -0.036
local terms energy: -170.395048
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -30.326
flat angles C4'-P-C4' energy: -35.461
flat angles P-C4'-P energy: -26.556
tors. eta vs tors. theta energy: -51.912
Dist. restrs. and SS energy: 1.649 (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: 5
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -447.458820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.458820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.081229 (E_RNA)
where:
Base-Base interactions energy: -296.507
where: short stacking energy: -132.735
Base-Backbone interact. energy: -0.393
local terms energy: -152.181234
where:
bonds (distance) C4'-P energy: -32.918
bonds (distance) P-C4' energy: -35.472
flat angles C4'-P-C4' energy: -31.885
flat angles P-C4'-P energy: -17.501
tors. eta vs tors. theta energy: -34.405
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -448.257192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.257192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.041598 (E_RNA)
where:
Base-Base interactions energy: -306.889
where: short stacking energy: -127.632
Base-Backbone interact. energy: 0.325
local terms energy: -144.477391
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -29.857
flat angles C4'-P-C4' energy: -33.566
flat angles P-C4'-P energy: -16.423
tors. eta vs tors. theta energy: -35.715
Dist. restrs. and SS energy: 2.784 (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: 4
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -446.192431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.192431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.877919 (E_RNA)
where:
Base-Base interactions energy: -286.102
where: short stacking energy: -122.444
Base-Backbone interact. energy: -0.516
local terms energy: -161.260057
where:
bonds (distance) C4'-P energy: -31.911
bonds (distance) P-C4' energy: -36.400
flat angles C4'-P-C4' energy: -29.504
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -39.918
Dist. restrs. and SS energy: 1.685 (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: 8
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -373.845539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.845539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.216774 (E_RNA)
where:
Base-Base interactions energy: -245.295
where: short stacking energy: -116.706
Base-Backbone interact. energy: -0.500
local terms energy: -131.422534
where:
bonds (distance) C4'-P energy: -25.565
bonds (distance) P-C4' energy: -24.979
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -27.905
Dist. restrs. and SS energy: 3.371 (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: 3
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -207.429573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.429573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.648473 (E_RNA)
where:
Base-Base interactions energy: -117.891
where: short stacking energy: -58.374
Base-Backbone interact. energy: -1.325
local terms energy: -90.433115
where:
bonds (distance) C4'-P energy: -21.476
bonds (distance) P-C4' energy: -21.372
flat angles C4'-P-C4' energy: -34.198
flat angles P-C4'-P energy: -10.950
tors. eta vs tors. theta energy: -2.437
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -230.220655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.220655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.573777 (E_RNA)
where:
Base-Base interactions energy: -125.976
where: short stacking energy: -70.535
Base-Backbone interact. energy: 1.679
local terms energy: -113.277183
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -31.495
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -11.584
tors. eta vs tors. theta energy: -13.513
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: 1, replica: 6
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -559.796333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.796333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.574152 (E_RNA)
where:
Base-Base interactions energy: -375.487
where: short stacking energy: -155.577
Base-Backbone interact. energy: -0.633
local terms energy: -185.454669
where:
bonds (distance) C4'-P energy: -36.018
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -34.784
flat angles P-C4'-P energy: -29.940
tors. eta vs tors. theta energy: -57.392
Dist. restrs. and SS energy: 1.778 (S_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: 200
Temperature: 0.950000
Total energy: -565.488524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.488524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.639689 (E_RNA)
where:
Base-Base interactions energy: -390.309
where: short stacking energy: -171.011
Base-Backbone interact. energy: -0.047
local terms energy: -177.649111
where:
bonds (distance) C4'-P energy: -28.865
bonds (distance) P-C4' energy: -35.283
flat angles C4'-P-C4' energy: -36.195
flat angles P-C4'-P energy: -20.452
tors. eta vs tors. theta energy: -56.854
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -550.926596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.926596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.192521 (E_RNA)
where:
Base-Base interactions energy: -379.678
where: short stacking energy: -157.159
Base-Backbone interact. energy: -1.045
local terms energy: -173.469677
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -34.692
flat angles C4'-P-C4' energy: -38.263
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -51.403
Dist. restrs. and SS energy: 3.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -537.023285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.023285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.132941 (E_RNA)
where:
Base-Base interactions energy: -357.703
where: short stacking energy: -157.351
Base-Backbone interact. energy: -0.004
local terms energy: -181.426737
where:
bonds (distance) C4'-P energy: -29.346
bonds (distance) P-C4' energy: -36.514
flat angles C4'-P-C4' energy: -34.046
flat angles P-C4'-P energy: -28.243
tors. eta vs tors. theta energy: -53.277
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -488.861071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.861071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.699932 (E_RNA)
where:
Base-Base interactions energy: -341.491
where: short stacking energy: -140.891
Base-Backbone interact. energy: -0.115
local terms energy: -152.394868
where:
bonds (distance) C4'-P energy: -25.495
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -26.355
flat angles P-C4'-P energy: -20.913
tors. eta vs tors. theta energy: -48.219
Dist. restrs. and SS energy: 4.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -468.003754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.003754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.234800 (E_RNA)
where:
Base-Base interactions energy: -309.914
where: short stacking energy: -133.348
Base-Backbone interact. energy: -0.558
local terms energy: -160.763312
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -33.908
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -24.658
tors. eta vs tors. theta energy: -41.588
Dist. restrs. and SS energy: 3.231 (S_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: -435.071197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.071197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.393270 (E_RNA)
where:
Base-Base interactions energy: -307.422
where: short stacking energy: -135.653
Base-Backbone interact. energy: -0.192
local terms energy: -130.779003
where:
bonds (distance) C4'-P energy: -17.190
bonds (distance) P-C4' energy: -30.143
flat angles C4'-P-C4' energy: -25.989
flat angles P-C4'-P energy: -17.985
tors. eta vs tors. theta energy: -39.472
Dist. restrs. and SS energy: 3.322 (S_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: 200
Temperature: 1.250000
Total energy: -352.948454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.948454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.618543 (E_RNA)
where:
Base-Base interactions energy: -231.936
where: short stacking energy: -107.633
Base-Backbone interact. energy: 0.883
local terms energy: -123.698964
where:
bonds (distance) C4'-P energy: -21.988
bonds (distance) P-C4' energy: -29.731
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -25.700
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -282.452427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.452427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.961095 (E_RNA)
where:
Base-Base interactions energy: -188.743
where: short stacking energy: -85.129
Base-Backbone interact. energy: 0.590
local terms energy: -96.807769
where:
bonds (distance) C4'-P energy: -24.228
bonds (distance) P-C4' energy: -27.079
flat angles C4'-P-C4' energy: -17.411
flat angles P-C4'-P energy: -8.556
tors. eta vs tors. theta energy: -19.535
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -180.380145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.380145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.594255 (E_RNA)
where:
Base-Base interactions energy: -84.655
where: short stacking energy: -35.576
Base-Backbone interact. energy: 0.289
local terms energy: -101.227864
where:
bonds (distance) C4'-P energy: -28.406
bonds (distance) P-C4' energy: -26.618
flat angles C4'-P-C4' energy: -22.634
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -5.961
Dist. restrs. and SS energy: 5.214 (S_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: -571.109607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.109607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.635037 (E_RNA)
where:
Base-Base interactions energy: -388.110
where: short stacking energy: -164.635
Base-Backbone interact. energy: -0.629
local terms energy: -183.896482
where:
bonds (distance) C4'-P energy: -23.788
bonds (distance) P-C4' energy: -40.597
flat angles C4'-P-C4' energy: -35.283
flat angles P-C4'-P energy: -27.999
tors. eta vs tors. theta energy: -56.229
Dist. restrs. and SS energy: 1.525 (S_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: 201
Temperature: 0.950000
Total energy: -576.860601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.860601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.639236 (E_RNA)
where:
Base-Base interactions energy: -396.583
where: short stacking energy: -173.991
Base-Backbone interact. energy: -0.067
local terms energy: -181.989521
where:
bonds (distance) C4'-P energy: -32.983
bonds (distance) P-C4' energy: -37.299
flat angles C4'-P-C4' energy: -35.457
flat angles P-C4'-P energy: -25.257
tors. eta vs tors. theta energy: -50.993
Dist. restrs. and SS energy: 1.779 (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: 10
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -548.724762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.724762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.109163 (E_RNA)
where:
Base-Base interactions energy: -371.123
where: short stacking energy: -175.896
Base-Backbone interact. energy: 1.200
local terms energy: -180.185877
where:
bonds (distance) C4'-P energy: -33.663
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -38.136
flat angles P-C4'-P energy: -26.424
tors. eta vs tors. theta energy: -52.653
Dist. restrs. and SS energy: 1.384 (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: 9
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -531.457452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.457452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.214743 (E_RNA)
where:
Base-Base interactions energy: -363.190
where: short stacking energy: -168.171
Base-Backbone interact. energy: -0.219
local terms energy: -169.805729
where:
bonds (distance) C4'-P energy: -29.617
bonds (distance) P-C4' energy: -23.195
flat angles C4'-P-C4' energy: -35.923
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -57.820
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -503.020843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.020843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.880071 (E_RNA)
where:
Base-Base interactions energy: -363.394
where: short stacking energy: -151.438
Base-Backbone interact. energy: -0.220
local terms energy: -144.008081
where:
bonds (distance) C4'-P energy: -31.617
bonds (distance) P-C4' energy: -22.467
flat angles C4'-P-C4' energy: -25.504
flat angles P-C4'-P energy: -19.120
tors. eta vs tors. theta energy: -45.300
Dist. restrs. and SS energy: 3.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -470.905481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.905481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.902596 (E_RNA)
where:
Base-Base interactions energy: -314.632
where: short stacking energy: -144.356
Base-Backbone interact. energy: -0.361
local terms energy: -157.909834
where:
bonds (distance) C4'-P energy: -34.114
bonds (distance) P-C4' energy: -32.199
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -39.124
Dist. restrs. and SS energy: 1.997 (S_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: -444.845773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.845773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.088103 (E_RNA)
where:
Base-Base interactions energy: -301.456
where: short stacking energy: -134.972
Base-Backbone interact. energy: 1.373
local terms energy: -147.004983
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -34.924
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -16.991
tors. eta vs tors. theta energy: -39.288
Dist. restrs. and SS energy: 2.242 (S_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: 201
Temperature: 1.250000
Total energy: -387.956290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.956290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.299534 (E_RNA)
where:
Base-Base interactions energy: -243.991
where: short stacking energy: -107.817
Base-Backbone interact. energy: 0.077
local terms energy: -146.385229
where:
bonds (distance) C4'-P energy: -27.201
bonds (distance) P-C4' energy: -35.171
flat angles C4'-P-C4' energy: -29.688
flat angles P-C4'-P energy: -23.190
tors. eta vs tors. theta energy: -31.135
Dist. restrs. and SS energy: 2.343 (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: 7
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -247.217771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.217771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.562379 (E_RNA)
where:
Base-Base interactions energy: -144.634
where: short stacking energy: -67.919
Base-Backbone interact. energy: -0.274
local terms energy: -105.653580
where:
bonds (distance) C4'-P energy: -31.886
bonds (distance) P-C4' energy: -29.204
flat angles C4'-P-C4' energy: -26.205
flat angles P-C4'-P energy: -8.375
tors. eta vs tors. theta energy: -9.984
Dist. restrs. and SS energy: 3.345 (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: 3
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -184.352989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.352989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.917025 (E_RNA)
where:
Base-Base interactions energy: -99.878
where: short stacking energy: -56.499
Base-Backbone interact. energy: -0.363
local terms energy: -86.676582
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -20.736
flat angles P-C4'-P energy: -18.325
tors. eta vs tors. theta energy: 4.083
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -575.695547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.695547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.163542 (E_RNA)
where:
Base-Base interactions energy: -387.008
where: short stacking energy: -177.238
Base-Backbone interact. energy: 1.322
local terms energy: -192.476940
where:
bonds (distance) C4'-P energy: -36.131
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -38.175
flat angles P-C4'-P energy: -28.393
tors. eta vs tors. theta energy: -58.825
Dist. restrs. and SS energy: 2.468 (S_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: 202
Temperature: 0.950000
Total energy: -569.394120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.394120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.615234 (E_RNA)
where:
Base-Base interactions energy: -378.269
where: short stacking energy: -161.691
Base-Backbone interact. energy: -0.612
local terms energy: -192.734019
where:
bonds (distance) C4'-P energy: -32.451
bonds (distance) P-C4' energy: -39.667
flat angles C4'-P-C4' energy: -41.631
flat angles P-C4'-P energy: -26.085
tors. eta vs tors. theta energy: -52.900
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -558.477985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.477985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.211587 (E_RNA)
where:
Base-Base interactions energy: -386.348
where: short stacking energy: -165.631
Base-Backbone interact. energy: -0.059
local terms energy: -173.919833
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -39.313
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -52.007
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -520.964334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.964334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.199700 (E_RNA)
where:
Base-Base interactions energy: -354.462
where: short stacking energy: -158.570
Base-Backbone interact. energy: -0.782
local terms energy: -167.956131
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -32.939
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -24.097
tors. eta vs tors. theta energy: -54.386
Dist. restrs. and SS energy: 2.235 (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: 5
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -482.609435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.609435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.493785 (E_RNA)
where:
Base-Base interactions energy: -319.695
where: short stacking energy: -143.510
Base-Backbone interact. energy: -0.666
local terms energy: -166.281186
where:
bonds (distance) C4'-P energy: -35.591
bonds (distance) P-C4' energy: -34.768
flat angles C4'-P-C4' energy: -33.332
flat angles P-C4'-P energy: -21.595
tors. eta vs tors. theta energy: -40.996
Dist. restrs. and SS energy: 2.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -482.424665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.424665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.214720 (E_RNA)
where:
Base-Base interactions energy: -327.977
where: short stacking energy: -148.924
Base-Backbone interact. energy: -1.942
local terms energy: -155.295742
where:
bonds (distance) C4'-P energy: -25.814
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -34.802
flat angles P-C4'-P energy: -25.120
tors. eta vs tors. theta energy: -44.749
Dist. restrs. and SS energy: 2.790 (S_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: 202
Temperature: 1.200000
Total energy: -399.146091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.146091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.716722 (E_RNA)
where:
Base-Base interactions energy: -257.824
where: short stacking energy: -110.707
Base-Backbone interact. energy: -0.549
local terms energy: -142.343233
where:
bonds (distance) C4'-P energy: -28.283
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -30.040
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -36.064
Dist. restrs. and SS energy: 1.571 (S_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: -446.206402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.206402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.069647 (E_RNA)
where:
Base-Base interactions energy: -301.155
where: short stacking energy: -123.653
Base-Backbone interact. energy: 0.166
local terms energy: -147.080532
where:
bonds (distance) C4'-P energy: -21.039
bonds (distance) P-C4' energy: -28.128
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -27.192
tors. eta vs tors. theta energy: -37.176
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -241.488242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.488242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.269558 (E_RNA)
where:
Base-Base interactions energy: -137.161
where: short stacking energy: -61.776
Base-Backbone interact. energy: 0.693
local terms energy: -114.801495
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -33.674
flat angles C4'-P-C4' energy: -26.445
flat angles P-C4'-P energy: -21.803
tors. eta vs tors. theta energy: -3.827
Dist. restrs. and SS energy: 9.781 (S_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: 202
Temperature: 1.350000
Total energy: -184.829224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.829224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.630779 (E_RNA)
where:
Base-Base interactions energy: -89.180
where: short stacking energy: -43.031
Base-Backbone interact. energy: -1.055
local terms energy: -98.395645
where:
bonds (distance) C4'-P energy: -25.983
bonds (distance) P-C4' energy: -33.082
flat angles C4'-P-C4' energy: -25.675
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -1.388
Dist. restrs. and SS energy: 3.802 (S_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: 203
Temperature: 0.900000
Total energy: -588.159451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.159451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.266161 (E_RNA)
where:
Base-Base interactions energy: -392.859
where: short stacking energy: -177.029
Base-Backbone interact. energy: -0.002
local terms energy: -197.404987
where:
bonds (distance) C4'-P energy: -39.334
bonds (distance) P-C4' energy: -34.322
flat angles C4'-P-C4' energy: -36.300
flat angles P-C4'-P energy: -27.219
tors. eta vs tors. theta energy: -60.230
Dist. restrs. and SS energy: 2.107 (S_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: 203
Temperature: 0.950000
Total energy: -560.202708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.202708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.989430 (E_RNA)
where:
Base-Base interactions energy: -386.149
where: short stacking energy: -165.538
Base-Backbone interact. energy: -0.763
local terms energy: -176.076612
where:
bonds (distance) C4'-P energy: -35.439
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -35.001
flat angles P-C4'-P energy: -24.299
tors. eta vs tors. theta energy: -52.606
Dist. restrs. and SS energy: 2.787 (S_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: 203
Temperature: 1.000000
Total energy: -554.884832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.884832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.715042 (E_RNA)
where:
Base-Base interactions energy: -377.393
where: short stacking energy: -167.558
Base-Backbone interact. energy: 0.312
local terms energy: -180.380584
where:
bonds (distance) C4'-P energy: -34.442
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -35.978
flat angles P-C4'-P energy: -25.426
tors. eta vs tors. theta energy: -53.689
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -513.703811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.703811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.133169 (E_RNA)
where:
Base-Base interactions energy: -341.534
where: short stacking energy: -151.325
Base-Backbone interact. energy: -0.168
local terms energy: -174.431448
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -32.298
flat angles C4'-P-C4' energy: -36.993
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -49.783
Dist. restrs. and SS energy: 2.429 (S_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: 203
Temperature: 1.100000
Total energy: -486.179250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.179250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.003534 (E_RNA)
where:
Base-Base interactions energy: -332.971
where: short stacking energy: -143.566
Base-Backbone interact. energy: -0.621
local terms energy: -157.411969
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -38.772
flat angles C4'-P-C4' energy: -24.897
flat angles P-C4'-P energy: -26.882
tors. eta vs tors. theta energy: -43.229
Dist. restrs. and SS energy: 4.824 (S_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: 203
Temperature: 1.150000
Total energy: -490.360473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.360473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.962617 (E_RNA)
where:
Base-Base interactions energy: -318.278
where: short stacking energy: -150.924
Base-Backbone interact. energy: 2.356
local terms energy: -176.040522
where:
bonds (distance) C4'-P energy: -33.866
bonds (distance) P-C4' energy: -34.354
flat angles C4'-P-C4' energy: -33.372
flat angles P-C4'-P energy: -25.929
tors. eta vs tors. theta energy: -48.519
Dist. restrs. and SS energy: 1.602 (S_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: 203
Temperature: 1.200000
Total energy: -425.185170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.185170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.652752 (E_RNA)
where:
Base-Base interactions energy: -271.048
where: short stacking energy: -132.891
Base-Backbone interact. energy: -0.167
local terms energy: -155.437546
where:
bonds (distance) C4'-P energy: -32.354
bonds (distance) P-C4' energy: -29.892
flat angles C4'-P-C4' energy: -37.792
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -36.033
Dist. restrs. and SS energy: 1.468 (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: 4
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -457.491445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.491445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.839606 (E_RNA)
where:
Base-Base interactions energy: -301.972
where: short stacking energy: -125.819
Base-Backbone interact. energy: 0.388
local terms energy: -159.255057
where:
bonds (distance) C4'-P energy: -31.802
bonds (distance) P-C4' energy: -26.515
flat angles C4'-P-C4' energy: -33.148
flat angles P-C4'-P energy: -27.318
tors. eta vs tors. theta energy: -40.473
Dist. restrs. and SS energy: 3.348 (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: 7
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -276.949047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.949047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.352755 (E_RNA)
where:
Base-Base interactions energy: -176.363
where: short stacking energy: -78.457
Base-Backbone interact. energy: -1.367
local terms energy: -106.623174
where:
bonds (distance) C4'-P energy: -32.425
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -14.462
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -12.915
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: 10, replica: 3
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -212.135159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.135159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.307299 (E_RNA)
where:
Base-Base interactions energy: -102.920
where: short stacking energy: -51.476
Base-Backbone interact. energy: -1.179
local terms energy: -112.208457
where:
bonds (distance) C4'-P energy: -41.570
bonds (distance) P-C4' energy: -32.485
flat angles C4'-P-C4' energy: -25.212
flat angles P-C4'-P energy: -13.025
tors. eta vs tors. theta energy: 0.085
Dist. restrs. and SS energy: 4.172 (S_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: -584.239599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.239599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.341540 (E_RNA)
where:
Base-Base interactions energy: -389.436
where: short stacking energy: -175.826
Base-Backbone interact. energy: -0.003
local terms energy: -196.903447
where:
bonds (distance) C4'-P energy: -38.978
bonds (distance) P-C4' energy: -34.319
flat angles C4'-P-C4' energy: -36.158
flat angles P-C4'-P energy: -27.219
tors. eta vs tors. theta energy: -60.230
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -562.037198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.037198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.254282 (E_RNA)
where:
Base-Base interactions energy: -390.278
where: short stacking energy: -165.319
Base-Backbone interact. energy: -1.093
local terms energy: -173.883900
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -31.966
flat angles C4'-P-C4' energy: -38.048
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -53.480
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -535.197157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.197157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.552313 (E_RNA)
where:
Base-Base interactions energy: -372.587
where: short stacking energy: -151.000
Base-Backbone interact. energy: -0.099
local terms energy: -164.866542
where:
bonds (distance) C4'-P energy: -28.964
bonds (distance) P-C4' energy: -29.670
flat angles C4'-P-C4' energy: -35.657
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -49.117
Dist. restrs. and SS energy: 2.355 (S_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: 204
Temperature: 1.050000
Total energy: -519.291888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.291888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.828773 (E_RNA)
where:
Base-Base interactions energy: -348.414
where: short stacking energy: -150.996
Base-Backbone interact. energy: -0.954
local terms energy: -172.461322
where:
bonds (distance) C4'-P energy: -30.065
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -35.774
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -51.712
Dist. restrs. and SS energy: 2.537 (S_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: 204
Temperature: 1.100000
Total energy: -479.087116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.087116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.810450 (E_RNA)
where:
Base-Base interactions energy: -315.215
where: short stacking energy: -134.946
Base-Backbone interact. energy: 0.465
local terms energy: -169.059700
where:
bonds (distance) C4'-P energy: -36.712
bonds (distance) P-C4' energy: -28.439
flat angles C4'-P-C4' energy: -35.791
flat angles P-C4'-P energy: -25.332
tors. eta vs tors. theta energy: -42.786
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: 6, replica: 2
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -440.630370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.630370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.839228 (E_RNA)
where:
Base-Base interactions energy: -291.887
where: short stacking energy: -134.057
Base-Backbone interact. energy: 0.110
local terms energy: -151.062119
where:
bonds (distance) C4'-P energy: -26.936
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -25.465
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -44.475
Dist. restrs. and SS energy: 2.209 (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: 8
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -419.984839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.984839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.311225 (E_RNA)
where:
Base-Base interactions energy: -260.083
where: short stacking energy: -131.561
Base-Backbone interact. energy: -0.513
local terms energy: -161.714755
where:
bonds (distance) C4'-P energy: -31.382
bonds (distance) P-C4' energy: -31.217
flat angles C4'-P-C4' energy: -39.320
flat angles P-C4'-P energy: -25.406
tors. eta vs tors. theta energy: -34.389
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -426.346063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.346063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.701373 (E_RNA)
where:
Base-Base interactions energy: -285.409
where: short stacking energy: -120.528
Base-Backbone interact. energy: 0.066
local terms energy: -143.358836
where:
bonds (distance) C4'-P energy: -23.057
bonds (distance) P-C4' energy: -34.482
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -15.446
tors. eta vs tors. theta energy: -36.656
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -319.557340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.557340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.781933 (E_RNA)
where:
Base-Base interactions energy: -209.870
where: short stacking energy: -96.057
Base-Backbone interact. energy: -0.769
local terms energy: -112.142372
where:
bonds (distance) C4'-P energy: -25.996
bonds (distance) P-C4' energy: -25.791
flat angles C4'-P-C4' energy: -23.046
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -15.740
Dist. restrs. and SS energy: 3.225 (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: 3
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -254.354902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.354902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.075915 (E_RNA)
where:
Base-Base interactions energy: -144.143
where: short stacking energy: -76.818
Base-Backbone interact. energy: -0.613
local terms energy: -111.319729
where:
bonds (distance) C4'-P energy: -32.838
bonds (distance) P-C4' energy: -28.918
flat angles C4'-P-C4' energy: -21.105
flat angles P-C4'-P energy: -17.820
tors. eta vs tors. theta energy: -10.639
Dist. restrs. and SS energy: 1.721 (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: 6
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -580.205725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.205725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.766448 (E_RNA)
where:
Base-Base interactions energy: -398.332
where: short stacking energy: -176.705
Base-Backbone interact. energy: 0.317
local terms energy: -184.893242
where:
bonds (distance) C4'-P energy: -29.383
bonds (distance) P-C4' energy: -32.987
flat angles C4'-P-C4' energy: -39.333
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -58.893
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -552.331710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.331710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.419265 (E_RNA)
where:
Base-Base interactions energy: -367.089
where: short stacking energy: -154.345
Base-Backbone interact. energy: -0.327
local terms energy: -187.004024
where:
bonds (distance) C4'-P energy: -33.762
bonds (distance) P-C4' energy: -40.246
flat angles C4'-P-C4' energy: -33.917
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -55.145
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -541.263310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.263310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.946146 (E_RNA)
where:
Base-Base interactions energy: -359.560
where: short stacking energy: -149.728
Base-Backbone interact. energy: -0.086
local terms energy: -183.299939
where:
bonds (distance) C4'-P energy: -32.781
bonds (distance) P-C4' energy: -35.376
flat angles C4'-P-C4' energy: -37.586
flat angles P-C4'-P energy: -27.378
tors. eta vs tors. theta energy: -50.179
Dist. restrs. and SS energy: 1.683 (S_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: 205
Temperature: 1.050000
Total energy: -512.192517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.192517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.745845 (E_RNA)
where:
Base-Base interactions energy: -355.584
where: short stacking energy: -145.813
Base-Backbone interact. energy: 1.280
local terms energy: -161.441940
where:
bonds (distance) C4'-P energy: -32.849
bonds (distance) P-C4' energy: -34.437
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -43.345
Dist. restrs. and SS energy: 3.553 (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: 9
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -510.650363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.650363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.668633 (E_RNA)
where:
Base-Base interactions energy: -348.007
where: short stacking energy: -150.595
Base-Backbone interact. energy: -0.181
local terms energy: -164.481417
where:
bonds (distance) C4'-P energy: -28.674
bonds (distance) P-C4' energy: -33.381
flat angles C4'-P-C4' energy: -30.219
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -51.598
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -438.877055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.877055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.924123 (E_RNA)
where:
Base-Base interactions energy: -292.118
where: short stacking energy: -137.374
Base-Backbone interact. energy: -0.527
local terms energy: -147.279681
where:
bonds (distance) C4'-P energy: -28.374
bonds (distance) P-C4' energy: -24.718
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -27.315
tors. eta vs tors. theta energy: -36.892
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -411.958625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.958625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.790898 (E_RNA)
where:
Base-Base interactions energy: -260.437
where: short stacking energy: -127.096
Base-Backbone interact. energy: 1.060
local terms energy: -155.413859
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -37.510
flat angles C4'-P-C4' energy: -22.420
flat angles P-C4'-P energy: -26.914
tors. eta vs tors. theta energy: -41.573
Dist. restrs. and SS energy: 2.832 (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: 205
Temperature: 1.250000
Total energy: -432.674813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.674813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.817451 (E_RNA)
where:
Base-Base interactions energy: -286.919
where: short stacking energy: -122.872
Base-Backbone interact. energy: -0.801
local terms energy: -147.534550
where:
bonds (distance) C4'-P energy: -33.705
bonds (distance) P-C4' energy: -37.673
flat angles C4'-P-C4' energy: -27.764
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -25.509
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -373.943986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.943986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.244928 (E_RNA)
where:
Base-Base interactions energy: -246.379
where: short stacking energy: -108.392
Base-Backbone interact. energy: -0.127
local terms energy: -129.739028
where:
bonds (distance) C4'-P energy: -31.320
bonds (distance) P-C4' energy: -21.923
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -28.158
Dist. restrs. and SS energy: 2.301 (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: 205
Temperature: 1.350000
Total energy: -262.064408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.064408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.336644 (E_RNA)
where:
Base-Base interactions energy: -137.201
where: short stacking energy: -66.923
Base-Backbone interact. energy: -0.375
local terms energy: -126.760570
where:
bonds (distance) C4'-P energy: -29.990
bonds (distance) P-C4' energy: -34.514
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -21.371
tors. eta vs tors. theta energy: -12.870
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -564.434079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.434079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.572694 (E_RNA)
where:
Base-Base interactions energy: -388.336
where: short stacking energy: -177.895
Base-Backbone interact. energy: -0.888
local terms energy: -177.635613
where:
bonds (distance) C4'-P energy: -32.605
bonds (distance) P-C4' energy: -33.867
flat angles C4'-P-C4' energy: -36.179
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -52.545
Dist. restrs. and SS energy: 2.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -562.233129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.233129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.955406 (E_RNA)
where:
Base-Base interactions energy: -380.924
where: short stacking energy: -172.620
Base-Backbone interact. energy: -0.299
local terms energy: -183.732717
where:
bonds (distance) C4'-P energy: -35.601
bonds (distance) P-C4' energy: -36.244
flat angles C4'-P-C4' energy: -34.633
flat angles P-C4'-P energy: -20.563
tors. eta vs tors. theta energy: -56.692
Dist. restrs. and SS energy: 2.722 (S_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: 206
Temperature: 1.000000
Total energy: -531.981685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.981685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.478587 (E_RNA)
where:
Base-Base interactions energy: -363.191
where: short stacking energy: -146.914
Base-Backbone interact. energy: -0.018
local terms energy: -170.269432
where:
bonds (distance) C4'-P energy: -34.975
bonds (distance) P-C4' energy: -26.182
flat angles C4'-P-C4' energy: -33.686
flat angles P-C4'-P energy: -26.843
tors. eta vs tors. theta energy: -48.583
Dist. restrs. and SS energy: 1.497 (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: 5
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -504.424393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.424393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.960957 (E_RNA)
where:
Base-Base interactions energy: -339.025
where: short stacking energy: -136.935
Base-Backbone interact. energy: -0.007
local terms energy: -168.929088
where:
bonds (distance) C4'-P energy: -32.470
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -30.587
flat angles P-C4'-P energy: -28.628
tors. eta vs tors. theta energy: -45.136
Dist. restrs. and SS energy: 3.537 (S_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: 206
Temperature: 1.100000
Total energy: -447.396477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.396477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.536724 (E_RNA)
where:
Base-Base interactions energy: -294.264
where: short stacking energy: -135.566
Base-Backbone interact. energy: -0.065
local terms energy: -156.286014
where:
bonds (distance) C4'-P energy: -31.329
bonds (distance) P-C4' energy: -31.320
flat angles C4'-P-C4' energy: -37.319
flat angles P-C4'-P energy: -18.800
tors. eta vs tors. theta energy: -37.517
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -483.189001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.189001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.066201 (E_RNA)
where:
Base-Base interactions energy: -324.552
where: short stacking energy: -128.922
Base-Backbone interact. energy: 0.187
local terms energy: -160.702127
where:
bonds (distance) C4'-P energy: -34.256
bonds (distance) P-C4' energy: -41.178
flat angles C4'-P-C4' energy: -21.508
flat angles P-C4'-P energy: -21.824
tors. eta vs tors. theta energy: -41.935
Dist. restrs. and SS energy: 1.877 (S_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: 206
Temperature: 1.200000
Total energy: -425.197116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.197116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.791336 (E_RNA)
where:
Base-Base interactions energy: -278.963
where: short stacking energy: -122.526
Base-Backbone interact. energy: -0.660
local terms energy: -148.168607
where:
bonds (distance) C4'-P energy: -35.234
bonds (distance) P-C4' energy: -33.734
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -14.625
tors. eta vs tors. theta energy: -34.612
Dist. restrs. and SS energy: 2.594 (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: 206
Temperature: 1.250000
Total energy: -401.114051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.114051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.394971 (E_RNA)
where:
Base-Base interactions energy: -265.921
where: short stacking energy: -117.809
Base-Backbone interact. energy: -0.153
local terms energy: -137.321019
where:
bonds (distance) C4'-P energy: -30.793
bonds (distance) P-C4' energy: -22.998
flat angles C4'-P-C4' energy: -32.291
flat angles P-C4'-P energy: -27.137
tors. eta vs tors. theta energy: -24.101
Dist. restrs. and SS energy: 2.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -366.453042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.453042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.718557 (E_RNA)
where:
Base-Base interactions energy: -234.371
where: short stacking energy: -103.435
Base-Backbone interact. energy: -0.250
local terms energy: -134.097424
where:
bonds (distance) C4'-P energy: -31.560
bonds (distance) P-C4' energy: -32.338
flat angles C4'-P-C4' energy: -25.362
flat angles P-C4'-P energy: -16.946
tors. eta vs tors. theta energy: -27.891
Dist. restrs. and SS energy: 2.266 (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: 3
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -257.862959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.862959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.946857 (E_RNA)
where:
Base-Base interactions energy: -143.920
where: short stacking energy: -65.141
Base-Backbone interact. energy: -0.923
local terms energy: -115.104089
where:
bonds (distance) C4'-P energy: -27.485
bonds (distance) P-C4' energy: -35.439
flat angles C4'-P-C4' energy: -23.884
flat angles P-C4'-P energy: -13.267
tors. eta vs tors. theta energy: -15.029
Dist. restrs. and SS energy: 2.084 (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: 1
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -558.654880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.654880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.820749 (E_RNA)
where:
Base-Base interactions energy: -375.631
where: short stacking energy: -162.915
Base-Backbone interact. energy: -0.150
local terms energy: -184.176523
where:
bonds (distance) C4'-P energy: -32.930
bonds (distance) P-C4' energy: -31.569
flat angles C4'-P-C4' energy: -36.253
flat angles P-C4'-P energy: -31.422
tors. eta vs tors. theta energy: -52.002
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -565.377733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.377733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.083019 (E_RNA)
where:
Base-Base interactions energy: -384.975
where: short stacking energy: -174.285
Base-Backbone interact. energy: 0.156
local terms energy: -183.263899
where:
bonds (distance) C4'-P energy: -30.753
bonds (distance) P-C4' energy: -33.895
flat angles C4'-P-C4' energy: -36.117
flat angles P-C4'-P energy: -26.987
tors. eta vs tors. theta energy: -55.512
Dist. restrs. and SS energy: 2.705 (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: 10
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -516.489402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.489402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.912945 (E_RNA)
where:
Base-Base interactions energy: -353.144
where: short stacking energy: -153.076
Base-Backbone interact. energy: -0.075
local terms energy: -165.694790
where:
bonds (distance) C4'-P energy: -24.538
bonds (distance) P-C4' energy: -35.079
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -46.912
Dist. restrs. and SS energy: 2.424 (S_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: 207
Temperature: 1.050000
Total energy: -473.216461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.216461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.710898 (E_RNA)
where:
Base-Base interactions energy: -310.788
where: short stacking energy: -150.444
Base-Backbone interact. energy: 0.236
local terms energy: -165.159114
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -33.958
flat angles C4'-P-C4' energy: -36.103
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -45.702
Dist. restrs. and SS energy: 2.494 (S_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: 207
Temperature: 1.100000
Total energy: -456.763558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.763558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.318328 (E_RNA)
where:
Base-Base interactions energy: -307.834
where: short stacking energy: -140.401
Base-Backbone interact. energy: -0.597
local terms energy: -154.936418
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -31.308
flat angles P-C4'-P energy: -28.851
tors. eta vs tors. theta energy: -37.075
Dist. restrs. and SS energy: 4.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -458.755638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.755638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.751628 (E_RNA)
where:
Base-Base interactions energy: -311.158
where: short stacking energy: -137.798
Base-Backbone interact. energy: -0.212
local terms energy: -149.381850
where:
bonds (distance) C4'-P energy: -23.276
bonds (distance) P-C4' energy: -23.618
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -45.423
Dist. restrs. and SS energy: 1.996 (S_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: 207
Temperature: 1.200000
Total energy: -388.739149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.739149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.569866 (E_RNA)
where:
Base-Base interactions energy: -265.592
where: short stacking energy: -106.786
Base-Backbone interact. energy: -0.818
local terms energy: -124.160016
where:
bonds (distance) C4'-P energy: -23.371
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -23.892
flat angles P-C4'-P energy: -16.992
tors. eta vs tors. theta energy: -32.434
Dist. restrs. and SS energy: 1.831 (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: 4
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -404.209887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.209887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.202018 (E_RNA)
where:
Base-Base interactions energy: -266.368
where: short stacking energy: -131.529
Base-Backbone interact. energy: -1.097
local terms energy: -139.736801
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -29.411
flat angles C4'-P-C4' energy: -32.994
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -30.439
Dist. restrs. and SS energy: 2.992 (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: 7
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -376.469096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.469096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.373381 (E_RNA)
where:
Base-Base interactions energy: -245.165
where: short stacking energy: -109.865
Base-Backbone interact. energy: 0.096
local terms energy: -134.304280
where:
bonds (distance) C4'-P energy: -31.220
bonds (distance) P-C4' energy: -27.863
flat angles C4'-P-C4' energy: -24.224
flat angles P-C4'-P energy: -19.265
tors. eta vs tors. theta energy: -31.733
Dist. restrs. and SS energy: 2.904 (S_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: 207
Temperature: 1.350000
Total energy: -276.331111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.331111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.038278 (E_RNA)
where:
Base-Base interactions energy: -163.004
where: short stacking energy: -72.177
Base-Backbone interact. energy: -0.353
local terms energy: -114.680955
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -29.192
flat angles P-C4'-P energy: -19.038
tors. eta vs tors. theta energy: -12.497
Dist. restrs. and SS energy: 1.707 (S_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: 208
Temperature: 0.900000
Total energy: -580.955295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.955295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.651999 (E_RNA)
where:
Base-Base interactions energy: -397.567
where: short stacking energy: -173.208
Base-Backbone interact. energy: -0.232
local terms energy: -185.853338
where:
bonds (distance) C4'-P energy: -30.078
bonds (distance) P-C4' energy: -41.024
flat angles C4'-P-C4' energy: -34.510
flat angles P-C4'-P energy: -25.932
tors. eta vs tors. theta energy: -54.310
Dist. restrs. and SS energy: 2.697 (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: 1
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -574.687960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.687960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.750324 (E_RNA)
where:
Base-Base interactions energy: -392.825
where: short stacking energy: -177.256
Base-Backbone interact. energy: -0.364
local terms energy: -185.054835
where:
bonds (distance) C4'-P energy: -39.137
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -35.032
flat angles P-C4'-P energy: -28.395
tors. eta vs tors. theta energy: -53.892
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -525.207592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.207592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.426276 (E_RNA)
where:
Base-Base interactions energy: -352.243
where: short stacking energy: -139.244
Base-Backbone interact. energy: -1.281
local terms energy: -173.901859
where:
bonds (distance) C4'-P energy: -31.253
bonds (distance) P-C4' energy: -37.254
flat angles C4'-P-C4' energy: -36.692
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -43.484
Dist. restrs. and SS energy: 2.219 (S_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: 208
Temperature: 1.050000
Total energy: -492.300791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.300791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.745612 (E_RNA)
where:
Base-Base interactions energy: -327.659
where: short stacking energy: -143.339
Base-Backbone interact. energy: -0.354
local terms energy: -166.732391
where:
bonds (distance) C4'-P energy: -31.009
bonds (distance) P-C4' energy: -31.213
flat angles C4'-P-C4' energy: -40.337
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -41.702
Dist. restrs. and SS energy: 2.445 (S_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: -483.578761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.578761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.747090 (E_RNA)
where:
Base-Base interactions energy: -324.913
where: short stacking energy: -140.152
Base-Backbone interact. energy: -0.460
local terms energy: -161.373917
where:
bonds (distance) C4'-P energy: -33.886
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -19.783
tors. eta vs tors. theta energy: -43.325
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -447.361648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.361648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.693423 (E_RNA)
where:
Base-Base interactions energy: -306.245
where: short stacking energy: -127.489
Base-Backbone interact. energy: -1.225
local terms energy: -142.223660
where:
bonds (distance) C4'-P energy: -19.707
bonds (distance) P-C4' energy: -31.386
flat angles C4'-P-C4' energy: -28.144
flat angles P-C4'-P energy: -25.862
tors. eta vs tors. theta energy: -37.125
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -401.785642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.785642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.493660 (E_RNA)
where:
Base-Base interactions energy: -273.082
where: short stacking energy: -118.540
Base-Backbone interact. energy: -0.240
local terms energy: -131.172021
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -27.594
flat angles C4'-P-C4' energy: -26.397
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -34.346
Dist. restrs. and SS energy: 2.708 (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: 4
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -433.335113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.335113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.137615 (E_RNA)
where:
Base-Base interactions energy: -288.396
where: short stacking energy: -132.027
Base-Backbone interact. energy: -1.515
local terms energy: -146.226706
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -27.574
flat angles C4'-P-C4' energy: -25.988
flat angles P-C4'-P energy: -30.296
tors. eta vs tors. theta energy: -35.579
Dist. restrs. and SS energy: 2.803 (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: 7
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -381.141882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.141882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.550871 (E_RNA)
where:
Base-Base interactions energy: -249.095
where: short stacking energy: -106.982
Base-Backbone interact. energy: -0.496
local terms energy: -132.960128
where:
bonds (distance) C4'-P energy: -31.000
bonds (distance) P-C4' energy: -27.187
flat angles C4'-P-C4' energy: -27.974
flat angles P-C4'-P energy: -24.284
tors. eta vs tors. theta energy: -22.515
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -282.642025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.642025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.980185 (E_RNA)
where:
Base-Base interactions energy: -162.381
where: short stacking energy: -79.273
Base-Backbone interact. energy: -0.236
local terms energy: -122.363959
where:
bonds (distance) C4'-P energy: -17.857
bonds (distance) P-C4' energy: -33.288
flat angles C4'-P-C4' energy: -33.290
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -15.894
Dist. restrs. and SS energy: 2.338 (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: 6
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -574.824109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.824109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.571626 (E_RNA)
where:
Base-Base interactions energy: -383.786
where: short stacking energy: -158.517
Base-Backbone interact. energy: -1.026
local terms energy: -191.760278
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -40.408
flat angles C4'-P-C4' energy: -36.519
flat angles P-C4'-P energy: -28.799
tors. eta vs tors. theta energy: -55.455
Dist. restrs. and SS energy: 1.748 (S_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: 209
Temperature: 0.950000
Total energy: -575.260838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.260838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.025718 (E_RNA)
where:
Base-Base interactions energy: -389.090
where: short stacking energy: -165.002
Base-Backbone interact. energy: 0.656
local terms energy: -188.591141
where:
bonds (distance) C4'-P energy: -32.099
bonds (distance) P-C4' energy: -37.189
flat angles C4'-P-C4' energy: -35.972
flat angles P-C4'-P energy: -29.023
tors. eta vs tors. theta energy: -54.308
Dist. restrs. and SS energy: 1.765 (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: 209
Temperature: 1.000000
Total energy: -523.392686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.392686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.111150 (E_RNA)
where:
Base-Base interactions energy: -358.748
where: short stacking energy: -153.425
Base-Backbone interact. energy: -0.335
local terms energy: -167.027554
where:
bonds (distance) C4'-P energy: -24.817
bonds (distance) P-C4' energy: -36.304
flat angles C4'-P-C4' energy: -35.798
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -44.481
Dist. restrs. and SS energy: 2.718 (S_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: 209
Temperature: 1.050000
Total energy: -539.719304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.719304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.848376 (E_RNA)
where:
Base-Base interactions energy: -380.535
where: short stacking energy: -155.783
Base-Backbone interact. energy: -0.274
local terms energy: -160.038833
where:
bonds (distance) C4'-P energy: -31.604
bonds (distance) P-C4' energy: -27.541
flat angles C4'-P-C4' energy: -34.104
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -48.817
Dist. restrs. and SS energy: 1.129 (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: 2
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -515.703423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.703423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.988929 (E_RNA)
where:
Base-Base interactions energy: -345.501
where: short stacking energy: -159.842
Base-Backbone interact. energy: -0.611
local terms energy: -170.877102
where:
bonds (distance) C4'-P energy: -25.157
bonds (distance) P-C4' energy: -39.019
flat angles C4'-P-C4' energy: -36.765
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -50.331
Dist. restrs. and SS energy: 1.286 (S_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: -400.526301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.526301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.809392 (E_RNA)
where:
Base-Base interactions energy: -257.342
where: short stacking energy: -118.250
Base-Backbone interact. energy: -0.050
local terms energy: -145.416863
where:
bonds (distance) C4'-P energy: -34.557
bonds (distance) P-C4' energy: -26.478
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -30.249
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -443.320661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.320661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.649210 (E_RNA)
where:
Base-Base interactions energy: -282.106
where: short stacking energy: -123.089
Base-Backbone interact. energy: 0.704
local terms energy: -164.353659
where:
bonds (distance) C4'-P energy: -32.404
bonds (distance) P-C4' energy: -34.838
flat angles C4'-P-C4' energy: -37.313
flat angles P-C4'-P energy: -17.150
tors. eta vs tors. theta energy: -42.647
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -425.731562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.731562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.002729 (E_RNA)
where:
Base-Base interactions energy: -292.669
where: short stacking energy: -131.731
Base-Backbone interact. energy: 1.391
local terms energy: -136.725199
where:
bonds (distance) C4'-P energy: -26.903
bonds (distance) P-C4' energy: -24.490
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -17.772
tors. eta vs tors. theta energy: -38.150
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -371.468571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.468571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.455918 (E_RNA)
where:
Base-Base interactions energy: -233.682
where: short stacking energy: -103.029
Base-Backbone interact. energy: -0.711
local terms energy: -139.063396
where:
bonds (distance) C4'-P energy: -29.002
bonds (distance) P-C4' energy: -33.168
flat angles C4'-P-C4' energy: -26.271
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -29.813
Dist. restrs. and SS energy: 1.987 (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: 3
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -258.469056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.469056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.448115 (E_RNA)
where:
Base-Base interactions energy: -147.304
where: short stacking energy: -72.321
Base-Backbone interact. energy: -0.309
local terms energy: -112.834574
where:
bonds (distance) C4'-P energy: -31.949
bonds (distance) P-C4' energy: -27.742
flat angles C4'-P-C4' energy: -16.634
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -16.319
Dist. restrs. and SS energy: 1.979 (S_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: 210
Temperature: 0.900000
Total energy: -583.879261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.879261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.386333 (E_RNA)
where:
Base-Base interactions energy: -389.741
where: short stacking energy: -171.096
Base-Backbone interact. energy: -0.035
local terms energy: -196.609886
where:
bonds (distance) C4'-P energy: -36.289
bonds (distance) P-C4' energy: -39.503
flat angles C4'-P-C4' energy: -37.451
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -57.968
Dist. restrs. and SS energy: 2.507 (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: 6
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -560.985588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.985588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.999577 (E_RNA)
where:
Base-Base interactions energy: -373.483
where: short stacking energy: -147.722
Base-Backbone interact. energy: -0.380
local terms energy: -190.136702
where:
bonds (distance) C4'-P energy: -31.292
bonds (distance) P-C4' energy: -41.165
flat angles C4'-P-C4' energy: -36.125
flat angles P-C4'-P energy: -28.363
tors. eta vs tors. theta energy: -53.192
Dist. restrs. and SS energy: 3.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -545.578842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.578842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.925326 (E_RNA)
where:
Base-Base interactions energy: -385.867
where: short stacking energy: -166.533
Base-Backbone interact. energy: -0.107
local terms energy: -161.951175
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -24.142
flat angles C4'-P-C4' energy: -34.927
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -53.305
Dist. restrs. and SS energy: 2.346 (S_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: -495.570744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.570744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.376113 (E_RNA)
where:
Base-Base interactions energy: -342.293
where: short stacking energy: -145.965
Base-Backbone interact. energy: -0.103
local terms energy: -155.980295
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -25.849
flat angles C4'-P-C4' energy: -33.055
flat angles P-C4'-P energy: -18.869
tors. eta vs tors. theta energy: -49.461
Dist. restrs. and SS energy: 2.805 (S_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: 210
Temperature: 1.100000
Total energy: -508.313033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.313033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.195650 (E_RNA)
where:
Base-Base interactions energy: -359.165
where: short stacking energy: -144.667
Base-Backbone interact. energy: -0.036
local terms energy: -151.993836
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -36.690
flat angles C4'-P-C4' energy: -26.949
flat angles P-C4'-P energy: -10.925
tors. eta vs tors. theta energy: -51.056
Dist. restrs. and SS energy: 2.883 (S_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: 210
Temperature: 1.150000
Total energy: -422.656422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.656422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.245790 (E_RNA)
where:
Base-Base interactions energy: -275.907
where: short stacking energy: -118.086
Base-Backbone interact. energy: -0.363
local terms energy: -148.710524
where:
bonds (distance) C4'-P energy: -34.131
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -36.958
flat angles P-C4'-P energy: -15.906
tors. eta vs tors. theta energy: -33.780
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -471.503681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.503681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.306882 (E_RNA)
where:
Base-Base interactions energy: -333.913
where: short stacking energy: -147.077
Base-Backbone interact. energy: 4.528
local terms energy: -146.922088
where:
bonds (distance) C4'-P energy: -33.224
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -21.227
flat angles P-C4'-P energy: -20.731
tors. eta vs tors. theta energy: -42.989
Dist. restrs. and SS energy: 4.803 (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: 210
Temperature: 1.250000
Total energy: -389.357701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.357701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.793053 (E_RNA)
where:
Base-Base interactions energy: -252.777
where: short stacking energy: -103.076
Base-Backbone interact. energy: -0.276
local terms energy: -137.740199
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -22.116
tors. eta vs tors. theta energy: -29.256
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -393.523238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.523238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.093916 (E_RNA)
where:
Base-Base interactions energy: -263.383
where: short stacking energy: -120.249
Base-Backbone interact. energy: -0.715
local terms energy: -130.995719
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -26.455
flat angles C4'-P-C4' energy: -33.339
flat angles P-C4'-P energy: -16.934
tors. eta vs tors. theta energy: -29.655
Dist. restrs. and SS energy: 1.571 (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: 3
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -292.864015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.864015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.301754 (E_RNA)
where:
Base-Base interactions energy: -179.184
where: short stacking energy: -82.150
Base-Backbone interact. energy: -1.267
local terms energy: -115.850569
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -34.394
flat angles C4'-P-C4' energy: -25.361
flat angles P-C4'-P energy: -16.490
tors. eta vs tors. theta energy: -13.598
Dist. restrs. and SS energy: 3.438 (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: 1
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -585.075683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.075683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.554227 (E_RNA)
where:
Base-Base interactions energy: -393.679
where: short stacking energy: -178.487
Base-Backbone interact. energy: -0.088
local terms energy: -192.787776
where:
bonds (distance) C4'-P energy: -31.351
bonds (distance) P-C4' energy: -34.013
flat angles C4'-P-C4' energy: -40.999
flat angles P-C4'-P energy: -29.156
tors. eta vs tors. theta energy: -57.270
Dist. restrs. and SS energy: 1.479 (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: 6
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -559.629785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.629785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.261995 (E_RNA)
where:
Base-Base interactions energy: -369.764
where: short stacking energy: -165.953
Base-Backbone interact. energy: -0.037
local terms energy: -191.461505
where:
bonds (distance) C4'-P energy: -35.039
bonds (distance) P-C4' energy: -31.942
flat angles C4'-P-C4' energy: -38.164
flat angles P-C4'-P energy: -29.726
tors. eta vs tors. theta energy: -56.590
Dist. restrs. and SS energy: 1.632 (S_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: 211
Temperature: 1.000000
Total energy: -544.030068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.030068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.555480 (E_RNA)
where:
Base-Base interactions energy: -365.112
where: short stacking energy: -161.537
Base-Backbone interact. energy: -0.655
local terms energy: -180.789208
where:
bonds (distance) C4'-P energy: -33.315
bonds (distance) P-C4' energy: -33.192
flat angles C4'-P-C4' energy: -40.837
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -46.328
Dist. restrs. and SS energy: 2.525 (S_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: 211
Temperature: 1.050000
Total energy: -521.162140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.162140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.995677 (E_RNA)
where:
Base-Base interactions energy: -351.975
where: short stacking energy: -149.992
Base-Backbone interact. energy: -0.032
local terms energy: -171.988464
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -32.689
flat angles C4'-P-C4' energy: -31.156
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -52.601
Dist. restrs. and SS energy: 2.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -500.619300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.619300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.514528 (E_RNA)
where:
Base-Base interactions energy: -341.905
where: short stacking energy: -145.260
Base-Backbone interact. energy: 1.197
local terms energy: -161.806299
where:
bonds (distance) C4'-P energy: -32.066
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -34.314
flat angles P-C4'-P energy: -22.839
tors. eta vs tors. theta energy: -45.020
Dist. restrs. and SS energy: 1.895 (S_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: 211
Temperature: 1.150000
Total energy: -416.096695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.096695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.824955 (E_RNA)
where:
Base-Base interactions energy: -276.601
where: short stacking energy: -128.428
Base-Backbone interact. energy: -0.169
local terms energy: -142.054632
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -33.776
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -12.505
tors. eta vs tors. theta energy: -36.466
Dist. restrs. and SS energy: 2.728 (S_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: 211
Temperature: 1.200000
Total energy: -434.155238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.155238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.921125 (E_RNA)
where:
Base-Base interactions energy: -299.978
where: short stacking energy: -116.143
Base-Backbone interact. energy: -0.094
local terms energy: -139.849775
where:
bonds (distance) C4'-P energy: -27.999
bonds (distance) P-C4' energy: -29.883
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -16.034
tors. eta vs tors. theta energy: -35.201
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: 8, replica: 7
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -372.714697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.714697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.281058 (E_RNA)
where:
Base-Base interactions energy: -243.108
where: short stacking energy: -117.504
Base-Backbone interact. energy: -0.358
local terms energy: -131.815509
where:
bonds (distance) C4'-P energy: -27.234
bonds (distance) P-C4' energy: -35.083
flat angles C4'-P-C4' energy: -16.122
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -31.142
Dist. restrs. and SS energy: 2.566 (S_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: 211
Temperature: 1.300000
Total energy: -379.906353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.906353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.417596 (E_RNA)
where:
Base-Base interactions energy: -246.128
where: short stacking energy: -107.396
Base-Backbone interact. energy: 0.685
local terms energy: -135.974584
where:
bonds (distance) C4'-P energy: -23.052
bonds (distance) P-C4' energy: -21.582
flat angles C4'-P-C4' energy: -37.641
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -36.091
Dist. restrs. and SS energy: 1.511 (S_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: 211
Temperature: 1.350000
Total energy: -261.480945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.480945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.190108 (E_RNA)
where:
Base-Base interactions energy: -158.488
where: short stacking energy: -64.906
Base-Backbone interact. energy: -0.622
local terms energy: -104.080144
where:
bonds (distance) C4'-P energy: -20.466
bonds (distance) P-C4' energy: -23.726
flat angles C4'-P-C4' energy: -33.846
flat angles P-C4'-P energy: -21.367
tors. eta vs tors. theta energy: -4.676
Dist. restrs. and SS energy: 1.709 (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: 212
Temperature: 0.900000
Total energy: -586.330658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.330658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.870078 (E_RNA)
where:
Base-Base interactions energy: -391.477
where: short stacking energy: -168.497
Base-Backbone interact. energy: -0.167
local terms energy: -196.226490
where:
bonds (distance) C4'-P energy: -28.870
bonds (distance) P-C4' energy: -38.050
flat angles C4'-P-C4' energy: -37.449
flat angles P-C4'-P energy: -31.930
tors. eta vs tors. theta energy: -59.928
Dist. restrs. and SS energy: 1.539 (S_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: 212
Temperature: 0.950000
Total energy: -565.591690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.591690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.529730 (E_RNA)
where:
Base-Base interactions energy: -388.451
where: short stacking energy: -174.761
Base-Backbone interact. energy: -0.376
local terms energy: -178.702565
where:
bonds (distance) C4'-P energy: -27.226
bonds (distance) P-C4' energy: -37.419
flat angles C4'-P-C4' energy: -32.621
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -56.680
Dist. restrs. and SS energy: 1.938 (S_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: 212
Temperature: 1.000000
Total energy: -541.749781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.749781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.101209 (E_RNA)
where:
Base-Base interactions energy: -363.650
where: short stacking energy: -157.694
Base-Backbone interact. energy: -0.564
local terms energy: -180.886474
where:
bonds (distance) C4'-P energy: -30.179
bonds (distance) P-C4' energy: -36.623
flat angles C4'-P-C4' energy: -35.373
flat angles P-C4'-P energy: -27.008
tors. eta vs tors. theta energy: -51.703
Dist. restrs. and SS energy: 3.351 (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: 2
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -517.178643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.178643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.462020 (E_RNA)
where:
Base-Base interactions energy: -350.988
where: short stacking energy: -151.081
Base-Backbone interact. energy: -0.391
local terms energy: -168.083679
where:
bonds (distance) C4'-P energy: -28.506
bonds (distance) P-C4' energy: -32.341
flat angles C4'-P-C4' energy: -32.892
flat angles P-C4'-P energy: -26.903
tors. eta vs tors. theta energy: -47.443
Dist. restrs. and SS energy: 2.283 (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: 10
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -508.918636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.918636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.727773 (E_RNA)
where:
Base-Base interactions energy: -343.352
where: short stacking energy: -138.190
Base-Backbone interact. energy: -0.307
local terms energy: -167.068816
where:
bonds (distance) C4'-P energy: -30.800
bonds (distance) P-C4' energy: -32.987
flat angles C4'-P-C4' energy: -34.920
flat angles P-C4'-P energy: -20.009
tors. eta vs tors. theta energy: -48.353
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -427.417781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.417781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.574318 (E_RNA)
where:
Base-Base interactions energy: -270.169
where: short stacking energy: -122.399
Base-Backbone interact. energy: -1.934
local terms energy: -157.470748
where:
bonds (distance) C4'-P energy: -27.334
bonds (distance) P-C4' energy: -37.691
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -26.170
tors. eta vs tors. theta energy: -32.523
Dist. restrs. and SS energy: 2.157 (S_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: 212
Temperature: 1.200000
Total energy: -432.227114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.227114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.144621 (E_RNA)
where:
Base-Base interactions energy: -301.640
where: short stacking energy: -114.227
Base-Backbone interact. energy: -0.415
local terms energy: -135.090021
where:
bonds (distance) C4'-P energy: -33.116
bonds (distance) P-C4' energy: -35.209
flat angles C4'-P-C4' energy: -18.748
flat angles P-C4'-P energy: -20.638
tors. eta vs tors. theta energy: -27.379
Dist. restrs. and SS energy: 4.918 (S_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: 212
Temperature: 1.250000
Total energy: -344.229816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.229816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.479905 (E_RNA)
where:
Base-Base interactions energy: -234.315
where: short stacking energy: -108.716
Base-Backbone interact. energy: 1.922
local terms energy: -115.139034
where:
bonds (distance) C4'-P energy: -22.108
bonds (distance) P-C4' energy: -17.440
flat angles C4'-P-C4' energy: -30.994
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -27.762
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -391.873451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.873451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.497426 (E_RNA)
where:
Base-Base interactions energy: -239.139
where: short stacking energy: -125.296
Base-Backbone interact. energy: -0.233
local terms energy: -154.124985
where:
bonds (distance) C4'-P energy: -35.491
bonds (distance) P-C4' energy: -32.396
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -19.960
tors. eta vs tors. theta energy: -36.960
Dist. restrs. and SS energy: 1.624 (S_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: 212
Temperature: 1.350000
Total energy: -276.038085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.038085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.598495 (E_RNA)
where:
Base-Base interactions energy: -171.884
where: short stacking energy: -97.671
Base-Backbone interact. energy: -0.160
local terms energy: -105.554490
where:
bonds (distance) C4'-P energy: -17.003
bonds (distance) P-C4' energy: -36.724
flat angles C4'-P-C4' energy: -24.099
flat angles P-C4'-P energy: -9.846
tors. eta vs tors. theta energy: -17.883
Dist. restrs. and SS energy: 1.560 (S_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: 213
Temperature: 0.900000
Total energy: -574.003286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.003286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.254963 (E_RNA)
where:
Base-Base interactions energy: -389.126
where: short stacking energy: -178.393
Base-Backbone interact. energy: 0.231
local terms energy: -187.575871
where:
bonds (distance) C4'-P energy: -28.783
bonds (distance) P-C4' energy: -38.428
flat angles C4'-P-C4' energy: -34.520
flat angles P-C4'-P energy: -31.637
tors. eta vs tors. theta energy: -54.208
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -553.752109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.752109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.384428 (E_RNA)
where:
Base-Base interactions energy: -372.537
where: short stacking energy: -165.752
Base-Backbone interact. energy: -0.401
local terms energy: -182.445866
where:
bonds (distance) C4'-P energy: -33.655
bonds (distance) P-C4' energy: -39.476
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -31.524
tors. eta vs tors. theta energy: -46.316
Dist. restrs. and SS energy: 1.632 (S_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: -554.660457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.660457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.982070 (E_RNA)
where:
Base-Base interactions energy: -385.537
where: short stacking energy: -156.238
Base-Backbone interact. energy: -0.552
local terms energy: -170.893250
where:
bonds (distance) C4'-P energy: -31.327
bonds (distance) P-C4' energy: -34.965
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -16.165
tors. eta vs tors. theta energy: -55.007
Dist. restrs. and SS energy: 2.322 (S_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: 213
Temperature: 1.050000
Total energy: -505.936274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.936274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.586358 (E_RNA)
where:
Base-Base interactions energy: -355.333
where: short stacking energy: -143.990
Base-Backbone interact. energy: -0.101
local terms energy: -153.152719
where:
bonds (distance) C4'-P energy: -30.651
bonds (distance) P-C4' energy: -29.206
flat angles C4'-P-C4' energy: -33.635
flat angles P-C4'-P energy: -17.587
tors. eta vs tors. theta energy: -42.073
Dist. restrs. and SS energy: 2.650 (S_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: 213
Temperature: 1.100000
Total energy: -500.593619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.593619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.749834 (E_RNA)
where:
Base-Base interactions energy: -331.742
where: short stacking energy: -138.334
Base-Backbone interact. energy: -0.516
local terms energy: -171.491363
where:
bonds (distance) C4'-P energy: -29.445
bonds (distance) P-C4' energy: -35.759
flat angles C4'-P-C4' energy: -37.134
flat angles P-C4'-P energy: -19.921
tors. eta vs tors. theta energy: -49.233
Dist. restrs. and SS energy: 3.156 (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: 213
Temperature: 1.150000
Total energy: -464.724418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.724418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.443826 (E_RNA)
where:
Base-Base interactions energy: -320.551
where: short stacking energy: -137.060
Base-Backbone interact. energy: -0.566
local terms energy: -145.326836
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -38.051
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -13.832
tors. eta vs tors. theta energy: -35.066
Dist. restrs. and SS energy: 1.719 (S_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: 213
Temperature: 1.200000
Total energy: -391.401258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.401258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.762822 (E_RNA)
where:
Base-Base interactions energy: -262.004
where: short stacking energy: -108.672
Base-Backbone interact. energy: -0.250
local terms energy: -131.508433
where:
bonds (distance) C4'-P energy: -31.803
bonds (distance) P-C4' energy: -21.485
flat angles C4'-P-C4' energy: -32.117
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -25.261
Dist. restrs. and SS energy: 2.362 (S_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: -374.012908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.012908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.016737 (E_RNA)
where:
Base-Base interactions energy: -239.639
where: short stacking energy: -104.741
Base-Backbone interact. energy: -0.589
local terms energy: -135.788160
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -30.247
flat angles C4'-P-C4' energy: -28.632
flat angles P-C4'-P energy: -26.306
tors. eta vs tors. theta energy: -21.756
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -345.500570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.500570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.435699 (E_RNA)
where:
Base-Base interactions energy: -216.392
where: short stacking energy: -98.737
Base-Backbone interact. energy: -0.498
local terms energy: -130.545685
where:
bonds (distance) C4'-P energy: -13.009
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -31.107
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -31.562
Dist. restrs. and SS energy: 1.935 (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: 3
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -273.702087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.702087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.939725 (E_RNA)
where:
Base-Base interactions energy: -157.003
where: short stacking energy: -71.325
Base-Backbone interact. energy: 0.766
local terms energy: -119.702528
where:
bonds (distance) C4'-P energy: -22.587
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -18.626
tors. eta vs tors. theta energy: -14.470
Dist. restrs. and SS energy: 2.238 (S_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: 214
Temperature: 0.900000
Total energy: -595.646622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.646622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.315308 (E_RNA)
where:
Base-Base interactions energy: -405.037
where: short stacking energy: -186.020
Base-Backbone interact. energy: 1.759
local terms energy: -195.884428
where:
bonds (distance) C4'-P energy: -34.401
bonds (distance) P-C4' energy: -33.945
flat angles C4'-P-C4' energy: -43.035
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -61.131
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -546.836683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.836683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.436785 (E_RNA)
where:
Base-Base interactions energy: -375.258
where: short stacking energy: -164.340
Base-Backbone interact. energy: -0.312
local terms energy: -173.866988
where:
bonds (distance) C4'-P energy: -27.740
bonds (distance) P-C4' energy: -33.309
flat angles C4'-P-C4' energy: -37.339
flat angles P-C4'-P energy: -24.773
tors. eta vs tors. theta energy: -50.707
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -560.001791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.001791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.728252 (E_RNA)
where:
Base-Base interactions energy: -387.722
where: short stacking energy: -164.315
Base-Backbone interact. energy: -0.005
local terms energy: -174.001084
where:
bonds (distance) C4'-P energy: -33.846
bonds (distance) P-C4' energy: -24.257
flat angles C4'-P-C4' energy: -36.244
flat angles P-C4'-P energy: -24.211
tors. eta vs tors. theta energy: -55.443
Dist. restrs. and SS energy: 1.726 (S_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: 214
Temperature: 1.050000
Total energy: -522.899353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.899353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.236139 (E_RNA)
where:
Base-Base interactions energy: -362.487
where: short stacking energy: -175.626
Base-Backbone interact. energy: -0.074
local terms energy: -162.674787
where:
bonds (distance) C4'-P energy: -23.023
bonds (distance) P-C4' energy: -31.616
flat angles C4'-P-C4' energy: -32.583
flat angles P-C4'-P energy: -26.351
tors. eta vs tors. theta energy: -49.102
Dist. restrs. and SS energy: 2.337 (S_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: 214
Temperature: 1.100000
Total energy: -442.861354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.861354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.629712 (E_RNA)
where:
Base-Base interactions energy: -278.437
where: short stacking energy: -115.924
Base-Backbone interact. energy: -0.317
local terms energy: -167.560817
where:
bonds (distance) C4'-P energy: -33.452
bonds (distance) P-C4' energy: -38.088
flat angles C4'-P-C4' energy: -33.723
flat angles P-C4'-P energy: -25.667
tors. eta vs tors. theta energy: -36.630
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -482.586835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.586835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.608263 (E_RNA)
where:
Base-Base interactions energy: -341.932
where: short stacking energy: -142.683
Base-Backbone interact. energy: -0.132
local terms energy: -142.544279
where:
bonds (distance) C4'-P energy: -14.480
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -35.237
flat angles P-C4'-P energy: -17.450
tors. eta vs tors. theta energy: -49.854
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -410.562449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.562449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.780901 (E_RNA)
where:
Base-Base interactions energy: -272.698
where: short stacking energy: -101.011
Base-Backbone interact. energy: -1.437
local terms energy: -138.645686
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -32.389
flat angles C4'-P-C4' energy: -25.135
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -27.873
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -388.249708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.249708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.818565 (E_RNA)
where:
Base-Base interactions energy: -254.369
where: short stacking energy: -116.954
Base-Backbone interact. energy: -0.884
local terms energy: -134.566382
where:
bonds (distance) C4'-P energy: -29.102
bonds (distance) P-C4' energy: -31.154
flat angles C4'-P-C4' energy: -27.525
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -28.831
Dist. restrs. and SS energy: 1.569 (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: 7
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -336.154241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.154241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.897041 (E_RNA)
where:
Base-Base interactions energy: -225.382
where: short stacking energy: -99.910
Base-Backbone interact. energy: 0.415
local terms energy: -111.929797
where:
bonds (distance) C4'-P energy: -24.954
bonds (distance) P-C4' energy: -25.131
flat angles C4'-P-C4' energy: -20.751
flat angles P-C4'-P energy: -19.419
tors. eta vs tors. theta energy: -21.676
Dist. restrs. and SS energy: 0.743 (S_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: 214
Temperature: 1.350000
Total energy: -282.539542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.539542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.924772 (E_RNA)
where:
Base-Base interactions energy: -163.208
where: short stacking energy: -73.522
Base-Backbone interact. energy: 0.843
local terms energy: -122.558879
where:
bonds (distance) C4'-P energy: -25.960
bonds (distance) P-C4' energy: -39.985
flat angles C4'-P-C4' energy: -34.183
flat angles P-C4'-P energy: -13.729
tors. eta vs tors. theta energy: -8.702
Dist. restrs. and SS energy: 2.385 (S_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: 215
Temperature: 0.900000
Total energy: -586.560773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.560773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.549356 (E_RNA)
where:
Base-Base interactions energy: -394.152
where: short stacking energy: -184.451
Base-Backbone interact. energy: 0.292
local terms energy: -196.807390
where:
bonds (distance) C4'-P energy: -39.632
bonds (distance) P-C4' energy: -34.016
flat angles C4'-P-C4' energy: -37.788
flat angles P-C4'-P energy: -27.881
tors. eta vs tors. theta energy: -57.491
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -544.095831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.095831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.565855 (E_RNA)
where:
Base-Base interactions energy: -360.556
where: short stacking energy: -164.826
Base-Backbone interact. energy: -0.637
local terms energy: -186.807249
where:
bonds (distance) C4'-P energy: -34.617
bonds (distance) P-C4' energy: -34.942
flat angles C4'-P-C4' energy: -34.937
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -56.684
Dist. restrs. and SS energy: 3.470 (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: 6
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -559.659182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.659182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.113148 (E_RNA)
where:
Base-Base interactions energy: -385.815
where: short stacking energy: -165.557
Base-Backbone interact. energy: -0.114
local terms energy: -175.184403
where:
bonds (distance) C4'-P energy: -27.837
bonds (distance) P-C4' energy: -36.873
flat angles C4'-P-C4' energy: -34.957
flat angles P-C4'-P energy: -19.321
tors. eta vs tors. theta energy: -56.197
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -545.023030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.023030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.567261 (E_RNA)
where:
Base-Base interactions energy: -369.613
where: short stacking energy: -155.142
Base-Backbone interact. energy: -0.121
local terms energy: -177.832400
where:
bonds (distance) C4'-P energy: -34.823
bonds (distance) P-C4' energy: -35.185
flat angles C4'-P-C4' energy: -36.749
flat angles P-C4'-P energy: -21.129
tors. eta vs tors. theta energy: -49.947
Dist. restrs. and SS energy: 2.544 (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: 5
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -453.401144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.401144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.700782 (E_RNA)
where:
Base-Base interactions energy: -311.270
where: short stacking energy: -120.808
Base-Backbone interact. energy: 1.082
local terms energy: -147.512175
where:
bonds (distance) C4'-P energy: -20.511
bonds (distance) P-C4' energy: -32.260
flat angles C4'-P-C4' energy: -32.131
flat angles P-C4'-P energy: -26.725
tors. eta vs tors. theta energy: -35.885
Dist. restrs. and SS energy: 4.300 (S_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: 215
Temperature: 1.150000
Total energy: -510.320511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.320511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.682053 (E_RNA)
where:
Base-Base interactions energy: -353.987
where: short stacking energy: -151.325
Base-Backbone interact. energy: -1.082
local terms energy: -157.613080
where:
bonds (distance) C4'-P energy: -22.392
bonds (distance) P-C4' energy: -30.499
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -26.478
tors. eta vs tors. theta energy: -45.220
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -407.159144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.159144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.196024 (E_RNA)
where:
Base-Base interactions energy: -265.785
where: short stacking energy: -126.162
Base-Backbone interact. energy: -0.892
local terms energy: -143.770508
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -37.107
flat angles C4'-P-C4' energy: -31.303
flat angles P-C4'-P energy: -15.965
tors. eta vs tors. theta energy: -34.986
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -379.130946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.130946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.469478 (E_RNA)
where:
Base-Base interactions energy: -256.310
where: short stacking energy: -110.555
Base-Backbone interact. energy: -1.204
local terms energy: -123.954862
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -33.302
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -30.810
Dist. restrs. and SS energy: 2.339 (S_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: 215
Temperature: 1.300000
Total energy: -350.958523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.958523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.982443 (E_RNA)
where:
Base-Base interactions energy: -222.708
where: short stacking energy: -109.174
Base-Backbone interact. energy: -0.104
local terms energy: -130.170674
where:
bonds (distance) C4'-P energy: -24.189
bonds (distance) P-C4' energy: -26.149
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -19.462
tors. eta vs tors. theta energy: -29.367
Dist. restrs. and SS energy: 2.024 (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: 3
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -268.232821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.232821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.716932 (E_RNA)
where:
Base-Base interactions energy: -161.381
where: short stacking energy: -84.930
Base-Backbone interact. energy: 0.080
local terms energy: -109.415750
where:
bonds (distance) C4'-P energy: -28.713
bonds (distance) P-C4' energy: -28.721
flat angles C4'-P-C4' energy: -24.873
flat angles P-C4'-P energy: -12.503
tors. eta vs tors. theta energy: -14.606
Dist. restrs. and SS energy: 2.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -550.290885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.290885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.742484 (E_RNA)
where:
Base-Base interactions energy: -363.929
where: short stacking energy: -161.686
Base-Backbone interact. energy: -0.406
local terms energy: -188.407349
where:
bonds (distance) C4'-P energy: -32.238
bonds (distance) P-C4' energy: -35.195
flat angles C4'-P-C4' energy: -36.855
flat angles P-C4'-P energy: -27.668
tors. eta vs tors. theta energy: -56.450
Dist. restrs. and SS energy: 2.452 (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: 1
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -578.224980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.224980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.557029 (E_RNA)
where:
Base-Base interactions energy: -388.103
where: short stacking energy: -178.647
Base-Backbone interact. energy: -0.008
local terms energy: -192.446292
where:
bonds (distance) C4'-P energy: -30.618
bonds (distance) P-C4' energy: -37.441
flat angles C4'-P-C4' energy: -37.327
flat angles P-C4'-P energy: -30.443
tors. eta vs tors. theta energy: -56.617
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -544.142059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.142059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.736438 (E_RNA)
where:
Base-Base interactions energy: -372.780
where: short stacking energy: -160.434
Base-Backbone interact. energy: -0.036
local terms energy: -173.919801
where:
bonds (distance) C4'-P energy: -33.170
bonds (distance) P-C4' energy: -27.640
flat angles C4'-P-C4' energy: -33.209
flat angles P-C4'-P energy: -29.486
tors. eta vs tors. theta energy: -50.415
Dist. restrs. and SS energy: 2.594 (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: 6
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -559.748702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.639325 (E_RNA)
where:
Base-Base interactions energy: -386.171
where: short stacking energy: -170.875
Base-Backbone interact. energy: -0.255
local terms energy: -175.213164
where:
bonds (distance) C4'-P energy: -27.858
bonds (distance) P-C4' energy: -37.377
flat angles C4'-P-C4' energy: -33.890
flat angles P-C4'-P energy: -20.208
tors. eta vs tors. theta energy: -55.881
Dist. restrs. and SS energy: 1.891 (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: 2
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -507.481075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.481075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.797744 (E_RNA)
where:
Base-Base interactions energy: -350.932
where: short stacking energy: -157.060
Base-Backbone interact. energy: -0.061
local terms energy: -158.805160
where:
bonds (distance) C4'-P energy: -32.373
bonds (distance) P-C4' energy: -22.814
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -46.772
Dist. restrs. and SS energy: 2.317 (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: 5
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -430.268668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.268668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.223346 (E_RNA)
where:
Base-Base interactions energy: -294.041
where: short stacking energy: -122.287
Base-Backbone interact. energy: -0.162
local terms energy: -141.020848
where:
bonds (distance) C4'-P energy: -28.597
bonds (distance) P-C4' energy: -20.060
flat angles C4'-P-C4' energy: -34.962
flat angles P-C4'-P energy: -24.140
tors. eta vs tors. theta energy: -33.262
Dist. restrs. and SS energy: 4.955 (S_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: 216
Temperature: 1.200000
Total energy: -379.691628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.691628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.473809 (E_RNA)
where:
Base-Base interactions energy: -245.626
where: short stacking energy: -98.534
Base-Backbone interact. energy: -1.544
local terms energy: -134.304004
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -18.707
Dist. restrs. and SS energy: 1.782 (S_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: 216
Temperature: 1.250000
Total energy: -375.966199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.966199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.127544 (E_RNA)
where:
Base-Base interactions energy: -243.300
where: short stacking energy: -116.905
Base-Backbone interact. energy: -1.138
local terms energy: -133.689495
where:
bonds (distance) C4'-P energy: -24.660
bonds (distance) P-C4' energy: -33.126
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -16.406
tors. eta vs tors. theta energy: -28.773
Dist. restrs. and SS energy: 2.161 (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: 3
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -257.829483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.829483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.576433 (E_RNA)
where:
Base-Base interactions energy: -142.864
where: short stacking energy: -70.502
Base-Backbone interact. energy: -0.349
local terms energy: -117.363292
where:
bonds (distance) C4'-P energy: -29.916
bonds (distance) P-C4' energy: -31.117
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -22.465
tors. eta vs tors. theta energy: -7.111
Dist. restrs. and SS energy: 2.747 (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: 4
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -346.317189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.317189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.439543 (E_RNA)
where:
Base-Base interactions energy: -217.570
where: short stacking energy: -104.474
Base-Backbone interact. energy: 1.152
local terms energy: -132.021376
where:
bonds (distance) C4'-P energy: -33.804
bonds (distance) P-C4' energy: -30.346
flat angles C4'-P-C4' energy: -23.427
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -22.059
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -543.681704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.681704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.330002 (E_RNA)
where:
Base-Base interactions energy: -369.207
where: short stacking energy: -149.413
Base-Backbone interact. energy: -0.807
local terms energy: -176.315282
where:
bonds (distance) C4'-P energy: -33.879
bonds (distance) P-C4' energy: -35.164
flat angles C4'-P-C4' energy: -38.379
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -48.092
Dist. restrs. and SS energy: 2.648 (S_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: 217
Temperature: 0.950000
Total energy: -571.232517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.232517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.449822 (E_RNA)
where:
Base-Base interactions energy: -391.607
where: short stacking energy: -176.552
Base-Backbone interact. energy: 0.741
local terms energy: -182.583363
where:
bonds (distance) C4'-P energy: -30.512
bonds (distance) P-C4' energy: -32.609
flat angles C4'-P-C4' energy: -38.329
flat angles P-C4'-P energy: -21.976
tors. eta vs tors. theta energy: -59.157
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -530.644513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.644513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.041584 (E_RNA)
where:
Base-Base interactions energy: -363.180
where: short stacking energy: -145.355
Base-Backbone interact. energy: -0.098
local terms energy: -170.763739
where:
bonds (distance) C4'-P energy: -30.550
bonds (distance) P-C4' energy: -34.580
flat angles C4'-P-C4' energy: -37.501
flat angles P-C4'-P energy: -22.076
tors. eta vs tors. theta energy: -46.057
Dist. restrs. and SS energy: 3.397 (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: 6
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -560.903061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.903061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.366172 (E_RNA)
where:
Base-Base interactions energy: -384.147
where: short stacking energy: -165.851
Base-Backbone interact. energy: -0.002
local terms energy: -178.217254
where:
bonds (distance) C4'-P energy: -35.745
bonds (distance) P-C4' energy: -21.813
flat angles C4'-P-C4' energy: -35.806
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -60.527
Dist. restrs. and SS energy: 1.463 (S_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: 217
Temperature: 1.100000
Total energy: -527.868089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.868089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.541309 (E_RNA)
where:
Base-Base interactions energy: -359.968
where: short stacking energy: -156.806
Base-Backbone interact. energy: 1.638
local terms energy: -172.211289
where:
bonds (distance) C4'-P energy: -31.502
bonds (distance) P-C4' energy: -24.437
flat angles C4'-P-C4' energy: -39.180
flat angles P-C4'-P energy: -23.678
tors. eta vs tors. theta energy: -53.414
Dist. restrs. and SS energy: 2.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -400.383723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.383723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.170149 (E_RNA)
where:
Base-Base interactions energy: -269.003
where: short stacking energy: -125.431
Base-Backbone interact. energy: 0.032
local terms energy: -133.199043
where:
bonds (distance) C4'-P energy: -24.702
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -33.040
flat angles P-C4'-P energy: -16.155
tors. eta vs tors. theta energy: -28.846
Dist. restrs. and SS energy: 1.786 (S_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: 217
Temperature: 1.200000
Total energy: -349.130800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.130800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.289366 (E_RNA)
where:
Base-Base interactions energy: -217.973
where: short stacking energy: -81.660
Base-Backbone interact. energy: -0.866
local terms energy: -137.450599
where:
bonds (distance) C4'-P energy: -30.232
bonds (distance) P-C4' energy: -35.427
flat angles C4'-P-C4' energy: -31.045
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -17.196
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: 8, replica: 8
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -382.368697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.368697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.864113 (E_RNA)
where:
Base-Base interactions energy: -255.022
where: short stacking energy: -103.233
Base-Backbone interact. energy: -0.333
local terms energy: -130.508548
where:
bonds (distance) C4'-P energy: -26.273
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -33.895
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -21.741
Dist. restrs. and SS energy: 3.495 (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: 3
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -288.798485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.798485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.935692 (E_RNA)
where:
Base-Base interactions energy: -165.256
where: short stacking energy: -83.817
Base-Backbone interact. energy: 1.148
local terms energy: -127.826872
where:
bonds (distance) C4'-P energy: -28.496
bonds (distance) P-C4' energy: -33.875
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -15.509
tors. eta vs tors. theta energy: -16.159
Dist. restrs. and SS energy: 3.137 (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: 4
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -312.630115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.630115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.566986 (E_RNA)
where:
Base-Base interactions energy: -196.901
where: short stacking energy: -87.871
Base-Backbone interact. energy: 0.405
local terms energy: -118.070893
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -15.987
tors. eta vs tors. theta energy: -13.625
Dist. restrs. and SS energy: 1.937 (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: 1
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -588.123384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.123384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.896838 (E_RNA)
where:
Base-Base interactions energy: -394.854
where: short stacking energy: -178.510
Base-Backbone interact. energy: -0.155
local terms energy: -194.887182
where:
bonds (distance) C4'-P energy: -31.327
bonds (distance) P-C4' energy: -37.198
flat angles C4'-P-C4' energy: -41.445
flat angles P-C4'-P energy: -27.527
tors. eta vs tors. theta energy: -57.390
Dist. restrs. and SS energy: 1.773 (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: 9
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -555.360887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.360887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.528895 (E_RNA)
where:
Base-Base interactions energy: -375.606
where: short stacking energy: -160.615
Base-Backbone interact. energy: -0.590
local terms energy: -181.332272
where:
bonds (distance) C4'-P energy: -31.928
bonds (distance) P-C4' energy: -34.863
flat angles C4'-P-C4' energy: -35.053
flat angles P-C4'-P energy: -26.135
tors. eta vs tors. theta energy: -53.352
Dist. restrs. and SS energy: 2.168 (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: 6
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -561.920692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.920692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.751346 (E_RNA)
where:
Base-Base interactions energy: -383.643
where: short stacking energy: -169.503
Base-Backbone interact. energy: 0.857
local terms energy: -180.965998
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -33.145
flat angles C4'-P-C4' energy: -34.856
flat angles P-C4'-P energy: -28.743
tors. eta vs tors. theta energy: -54.969
Dist. restrs. and SS energy: 1.831 (S_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: 218
Temperature: 1.050000
Total energy: -509.812603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.812603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.412535 (E_RNA)
where:
Base-Base interactions energy: -332.920
where: short stacking energy: -142.507
Base-Backbone interact. energy: -0.571
local terms energy: -178.921284
where:
bonds (distance) C4'-P energy: -31.009
bonds (distance) P-C4' energy: -35.872
flat angles C4'-P-C4' energy: -39.237
flat angles P-C4'-P energy: -24.913
tors. eta vs tors. theta energy: -47.890
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -506.774284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.774284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.222925 (E_RNA)
where:
Base-Base interactions energy: -348.551
where: short stacking energy: -140.239
Base-Backbone interact. energy: -0.261
local terms energy: -162.378570
where:
bonds (distance) C4'-P energy: -31.543
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -14.546
tors. eta vs tors. theta energy: -51.675
Dist. restrs. and SS energy: 2.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -384.746970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.746970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.162800 (E_RNA)
where:
Base-Base interactions energy: -255.501
where: short stacking energy: -111.711
Base-Backbone interact. energy: 1.101
local terms energy: -132.762144
where:
bonds (distance) C4'-P energy: -34.170
bonds (distance) P-C4' energy: -26.546
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -13.615
tors. eta vs tors. theta energy: -25.908
Dist. restrs. and SS energy: 2.416 (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: 8
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -378.260316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.260316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.961901 (E_RNA)
where:
Base-Base interactions energy: -263.826
where: short stacking energy: -114.390
Base-Backbone interact. energy: 0.399
local terms energy: -117.534515
where:
bonds (distance) C4'-P energy: -25.082
bonds (distance) P-C4' energy: -29.965
flat angles C4'-P-C4' energy: -24.955
flat angles P-C4'-P energy: -15.557
tors. eta vs tors. theta energy: -21.976
Dist. restrs. and SS energy: 2.702 (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: 5
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -347.580488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.580488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.973082 (E_RNA)
where:
Base-Base interactions energy: -212.113
where: short stacking energy: -93.313
Base-Backbone interact. energy: -0.052
local terms energy: -139.807533
where:
bonds (distance) C4'-P energy: -35.696
bonds (distance) P-C4' energy: -41.421
flat angles C4'-P-C4' energy: -28.116
flat angles P-C4'-P energy: -18.369
tors. eta vs tors. theta energy: -16.206
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: 9, replica: 4
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -288.648649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.648649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.426633 (E_RNA)
where:
Base-Base interactions energy: -177.040
where: short stacking energy: -75.545
Base-Backbone interact. energy: 3.457
local terms energy: -116.843348
where:
bonds (distance) C4'-P energy: -29.401
bonds (distance) P-C4' energy: -21.332
flat angles C4'-P-C4' energy: -29.317
flat angles P-C4'-P energy: -23.036
tors. eta vs tors. theta energy: -13.758
Dist. restrs. and SS energy: 1.778 (S_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: 218
Temperature: 1.350000
Total energy: -270.907962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.907962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.496383 (E_RNA)
where:
Base-Base interactions energy: -167.618
where: short stacking energy: -74.791
Base-Backbone interact. energy: -0.974
local terms energy: -104.904531
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -30.800
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -13.287
tors. eta vs tors. theta energy: -10.312
Dist. restrs. and SS energy: 2.588 (S_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: 219
Temperature: 0.900000
Total energy: -594.128428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.128428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.057100 (E_RNA)
where:
Base-Base interactions energy: -409.717
where: short stacking energy: -172.538
Base-Backbone interact. energy: -0.049
local terms energy: -186.291160
where:
bonds (distance) C4'-P energy: -26.712
bonds (distance) P-C4' energy: -31.639
flat angles C4'-P-C4' energy: -37.934
flat angles P-C4'-P energy: -28.963
tors. eta vs tors. theta energy: -61.043
Dist. restrs. and SS energy: 1.929 (S_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: 219
Temperature: 0.950000
Total energy: -568.275986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.275986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.440497 (E_RNA)
where:
Base-Base interactions energy: -399.485
where: short stacking energy: -167.117
Base-Backbone interact. energy: -0.340
local terms energy: -170.615076
where:
bonds (distance) C4'-P energy: -31.438
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -55.222
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -533.961171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.961171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.337529 (E_RNA)
where:
Base-Base interactions energy: -357.263
where: short stacking energy: -164.510
Base-Backbone interact. energy: -0.022
local terms energy: -179.052883
where:
bonds (distance) C4'-P energy: -30.343
bonds (distance) P-C4' energy: -34.609
flat angles C4'-P-C4' energy: -38.229
flat angles P-C4'-P energy: -23.037
tors. eta vs tors. theta energy: -52.835
Dist. restrs. and SS energy: 2.376 (S_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: 219
Temperature: 1.050000
Total energy: -518.346242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.346242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.898770 (E_RNA)
where:
Base-Base interactions energy: -349.179
where: short stacking energy: -159.465
Base-Backbone interact. energy: -0.315
local terms energy: -170.405036
where:
bonds (distance) C4'-P energy: -34.173
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -35.679
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -47.511
Dist. restrs. and SS energy: 1.553 (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: 10
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -492.714387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.714387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.812721 (E_RNA)
where:
Base-Base interactions energy: -334.392
where: short stacking energy: -143.938
Base-Backbone interact. energy: -0.546
local terms energy: -159.874935
where:
bonds (distance) C4'-P energy: -35.979
bonds (distance) P-C4' energy: -28.569
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -21.284
tors. eta vs tors. theta energy: -43.840
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -424.058915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.058915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.828149 (E_RNA)
where:
Base-Base interactions energy: -282.008
where: short stacking energy: -115.936
Base-Backbone interact. energy: -0.162
local terms energy: -143.748175
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -27.768
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -20.639
tors. eta vs tors. theta energy: -32.701
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -394.047945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.047945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.706292 (E_RNA)
where:
Base-Base interactions energy: -251.095
where: short stacking energy: -114.507
Base-Backbone interact. energy: -0.819
local terms energy: -144.792839
where:
bonds (distance) C4'-P energy: -32.735
bonds (distance) P-C4' energy: -30.873
flat angles C4'-P-C4' energy: -29.634
flat angles P-C4'-P energy: -18.845
tors. eta vs tors. theta energy: -32.706
Dist. restrs. and SS energy: 2.658 (S_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: 219
Temperature: 1.250000
Total energy: -332.680286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.680286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.681650 (E_RNA)
where:
Base-Base interactions energy: -227.106
where: short stacking energy: -90.638
Base-Backbone interact. energy: 6.229
local terms energy: -113.805014
where:
bonds (distance) C4'-P energy: -32.502
bonds (distance) P-C4' energy: -30.967
flat angles C4'-P-C4' energy: -12.988
flat angles P-C4'-P energy: -11.557
tors. eta vs tors. theta energy: -25.792
Dist. restrs. and SS energy: 2.001 (S_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: 219
Temperature: 1.300000
Total energy: -285.390956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.390956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.657825 (E_RNA)
where:
Base-Base interactions energy: -169.440
where: short stacking energy: -98.872
Base-Backbone interact. energy: 0.073
local terms energy: -119.291129
where:
bonds (distance) C4'-P energy: -33.559
bonds (distance) P-C4' energy: -21.916
flat angles C4'-P-C4' energy: -28.975
flat angles P-C4'-P energy: -18.877
tors. eta vs tors. theta energy: -15.964
Dist. restrs. and SS energy: 3.267 (S_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: 219
Temperature: 1.350000
Total energy: -272.324869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.324869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.892602 (E_RNA)
where:
Base-Base interactions energy: -166.363
where: short stacking energy: -87.607
Base-Backbone interact. energy: 1.304
local terms energy: -108.833802
where:
bonds (distance) C4'-P energy: -21.153
bonds (distance) P-C4' energy: -34.139
flat angles C4'-P-C4' energy: -25.607
flat angles P-C4'-P energy: -13.756
tors. eta vs tors. theta energy: -14.178
Dist. restrs. and SS energy: 1.568 (S_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: 220
Temperature: 0.900000
Total energy: -593.024231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.024231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.130612 (E_RNA)
where:
Base-Base interactions energy: -405.341
where: short stacking energy: -175.941
Base-Backbone interact. energy: -0.050
local terms energy: -189.740298
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -36.515
flat angles C4'-P-C4' energy: -38.849
flat angles P-C4'-P energy: -26.650
tors. eta vs tors. theta energy: -58.576
Dist. restrs. and SS energy: 2.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -573.129155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.129155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.433847 (E_RNA)
where:
Base-Base interactions energy: -385.162
where: short stacking energy: -178.075
Base-Backbone interact. energy: 2.080
local terms energy: -192.351286
where:
bonds (distance) C4'-P energy: -32.959
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -39.508
flat angles P-C4'-P energy: -31.351
tors. eta vs tors. theta energy: -59.752
Dist. restrs. and SS energy: 2.305 (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: 2
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -511.527335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.527335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.060095 (E_RNA)
where:
Base-Base interactions energy: -350.386
where: short stacking energy: -156.093
Base-Backbone interact. energy: -0.314
local terms energy: -164.384519
where:
bonds (distance) C4'-P energy: -31.187
bonds (distance) P-C4' energy: -30.981
flat angles C4'-P-C4' energy: -35.902
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -42.020
Dist. restrs. and SS energy: 2.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -493.907463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.907463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.815805 (E_RNA)
where:
Base-Base interactions energy: -338.975
where: short stacking energy: -143.687
Base-Backbone interact. energy: -0.075
local terms energy: -157.765751
where:
bonds (distance) C4'-P energy: -28.690
bonds (distance) P-C4' energy: -32.166
flat angles C4'-P-C4' energy: -32.904
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -41.347
Dist. restrs. and SS energy: 2.908 (S_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: 220
Temperature: 1.100000
Total energy: -492.799218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.799218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.897379 (E_RNA)
where:
Base-Base interactions energy: -325.122
where: short stacking energy: -145.171
Base-Backbone interact. energy: -0.025
local terms energy: -169.750714
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -32.840
flat angles C4'-P-C4' energy: -35.322
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -49.881
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -396.719095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.719095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.514695 (E_RNA)
where:
Base-Base interactions energy: -264.500
where: short stacking energy: -121.629
Base-Backbone interact. energy: -0.272
local terms energy: -135.081344
where:
bonds (distance) C4'-P energy: -26.831
bonds (distance) P-C4' energy: -22.154
flat angles C4'-P-C4' energy: -35.176
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -28.261
Dist. restrs. and SS energy: 2.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -400.598356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.598356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.469924 (E_RNA)
where:
Base-Base interactions energy: -260.681
where: short stacking energy: -132.305
Base-Backbone interact. energy: -0.246
local terms energy: -142.542859
where:
bonds (distance) C4'-P energy: -14.059
bonds (distance) P-C4' energy: -37.654
flat angles C4'-P-C4' energy: -34.774
flat angles P-C4'-P energy: -16.883
tors. eta vs tors. theta energy: -39.173
Dist. restrs. and SS energy: 2.872 (S_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: 220
Temperature: 1.250000
Total energy: -342.328941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.328941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.696343 (E_RNA)
where:
Base-Base interactions energy: -203.898
where: short stacking energy: -83.299
Base-Backbone interact. energy: -0.086
local terms energy: -142.030282
where:
bonds (distance) C4'-P energy: -33.302
bonds (distance) P-C4' energy: -31.330
flat angles C4'-P-C4' energy: -34.135
flat angles P-C4'-P energy: -17.787
tors. eta vs tors. theta energy: -25.477
Dist. restrs. and SS energy: 3.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -284.774990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.774990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.818979 (E_RNA)
where:
Base-Base interactions energy: -161.224
where: short stacking energy: -67.998
Base-Backbone interact. energy: -0.344
local terms energy: -125.251269
where:
bonds (distance) C4'-P energy: -31.127
bonds (distance) P-C4' energy: -30.644
flat angles C4'-P-C4' energy: -25.275
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -14.260
Dist. restrs. and SS energy: 2.044 (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: 4
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -292.194637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.194637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.760748 (E_RNA)
where:
Base-Base interactions energy: -181.374
where: short stacking energy: -76.014
Base-Backbone interact. energy: -0.815
local terms energy: -112.571662
where:
bonds (distance) C4'-P energy: -13.170
bonds (distance) P-C4' energy: -38.104
flat angles C4'-P-C4' energy: -26.389
flat angles P-C4'-P energy: -18.791
tors. eta vs tors. theta energy: -16.117
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -589.725023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.725023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.868956 (E_RNA)
where:
Base-Base interactions energy: -412.953
where: short stacking energy: -182.795
Base-Backbone interact. energy: -0.336
local terms energy: -178.804816
where:
bonds (distance) C4'-P energy: -27.984
bonds (distance) P-C4' energy: -32.683
flat angles C4'-P-C4' energy: -34.744
flat angles P-C4'-P energy: -24.678
tors. eta vs tors. theta energy: -58.716
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -584.185411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.185411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.521175 (E_RNA)
where:
Base-Base interactions energy: -402.589
where: short stacking energy: -172.067
Base-Backbone interact. energy: -0.161
local terms energy: -182.770607
where:
bonds (distance) C4'-P energy: -25.864
bonds (distance) P-C4' energy: -36.946
flat angles C4'-P-C4' energy: -34.976
flat angles P-C4'-P energy: -29.777
tors. eta vs tors. theta energy: -55.208
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -524.912797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.912797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.119308 (E_RNA)
where:
Base-Base interactions energy: -355.232
where: short stacking energy: -150.877
Base-Backbone interact. energy: -0.057
local terms energy: -171.831225
where:
bonds (distance) C4'-P energy: -33.245
bonds (distance) P-C4' energy: -36.138
flat angles C4'-P-C4' energy: -29.500
flat angles P-C4'-P energy: -24.868
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 2.207 (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: 221
Temperature: 1.050000
Total energy: -516.873696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.873696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.050831 (E_RNA)
where:
Base-Base interactions energy: -357.029
where: short stacking energy: -153.861
Base-Backbone interact. energy: -2.149
local terms energy: -160.873060
where:
bonds (distance) C4'-P energy: -31.767
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -30.156
flat angles P-C4'-P energy: -19.169
tors. eta vs tors. theta energy: -48.871
Dist. restrs. and SS energy: 3.177 (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: 10
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -498.164486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.164486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.189321 (E_RNA)
where:
Base-Base interactions energy: -342.420
where: short stacking energy: -156.289
Base-Backbone interact. energy: -0.082
local terms energy: -157.687473
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -37.889
flat angles P-C4'-P energy: -20.215
tors. eta vs tors. theta energy: -45.484
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -424.453457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.453457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.032990 (E_RNA)
where:
Base-Base interactions energy: -284.892
where: short stacking energy: -112.875
Base-Backbone interact. energy: -0.106
local terms energy: -142.034959
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -33.397
flat angles C4'-P-C4' energy: -24.854
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -33.802
Dist. restrs. and SS energy: 2.580 (S_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: 221
Temperature: 1.200000
Total energy: -400.719072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.719072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.491387 (E_RNA)
where:
Base-Base interactions energy: -262.702
where: short stacking energy: -116.227
Base-Backbone interact. energy: 0.981
local terms energy: -141.770389
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -34.055
flat angles C4'-P-C4' energy: -25.625
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -29.953
Dist. restrs. and SS energy: 2.772 (S_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: 221
Temperature: 1.250000
Total energy: -331.887893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.887893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.686227 (E_RNA)
where:
Base-Base interactions energy: -181.415
where: short stacking energy: -86.829
Base-Backbone interact. energy: -0.756
local terms energy: -152.515805
where:
bonds (distance) C4'-P energy: -38.028
bonds (distance) P-C4' energy: -31.513
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -26.335
tors. eta vs tors. theta energy: -25.649
Dist. restrs. and SS energy: 2.798 (S_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: 221
Temperature: 1.300000
Total energy: -336.004277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.004277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.455289 (E_RNA)
where:
Base-Base interactions energy: -208.934
where: short stacking energy: -95.047
Base-Backbone interact. energy: -0.854
local terms energy: -128.666774
where:
bonds (distance) C4'-P energy: -22.371
bonds (distance) P-C4' energy: -34.652
flat angles C4'-P-C4' energy: -27.232
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -20.684
Dist. restrs. and SS energy: 2.451 (S_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: 221
Temperature: 1.350000
Total energy: -298.126806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.126806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.472610 (E_RNA)
where:
Base-Base interactions energy: -185.404
where: short stacking energy: -87.706
Base-Backbone interact. energy: -0.357
local terms energy: -115.929088
where:
bonds (distance) C4'-P energy: -26.405
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -8.566
tors. eta vs tors. theta energy: -16.974
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -586.000741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.000741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.290650 (E_RNA)
where:
Base-Base interactions energy: -392.600
where: short stacking energy: -179.055
Base-Backbone interact. energy: -0.793
local terms energy: -195.897332
where:
bonds (distance) C4'-P energy: -36.582
bonds (distance) P-C4' energy: -35.417
flat angles C4'-P-C4' energy: -38.911
flat angles P-C4'-P energy: -30.142
tors. eta vs tors. theta energy: -54.845
Dist. restrs. and SS energy: 3.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -560.428024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.428024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.826641 (E_RNA)
where:
Base-Base interactions energy: -377.311
where: short stacking energy: -164.996
Base-Backbone interact. energy: -0.032
local terms energy: -185.483292
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -35.168
flat angles C4'-P-C4' energy: -34.463
flat angles P-C4'-P energy: -29.542
tors. eta vs tors. theta energy: -55.564
Dist. restrs. and SS energy: 2.399 (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: 9
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -522.333252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.333252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.633802 (E_RNA)
where:
Base-Base interactions energy: -363.474
where: short stacking energy: -143.173
Base-Backbone interact. energy: 0.039
local terms energy: -161.198419
where:
bonds (distance) C4'-P energy: -33.612
bonds (distance) P-C4' energy: -25.463
flat angles C4'-P-C4' energy: -31.040
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -48.071
Dist. restrs. and SS energy: 2.301 (S_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: 222
Temperature: 1.050000
Total energy: -507.777789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.777789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.714050 (E_RNA)
where:
Base-Base interactions energy: -338.447
where: short stacking energy: -140.326
Base-Backbone interact. energy: -0.358
local terms energy: -171.908614
where:
bonds (distance) C4'-P energy: -37.543
bonds (distance) P-C4' energy: -36.979
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -25.485
tors. eta vs tors. theta energy: -39.863
Dist. restrs. and SS energy: 2.936 (S_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: 222
Temperature: 1.100000
Total energy: -490.240572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.240572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.862911 (E_RNA)
where:
Base-Base interactions energy: -326.700
where: short stacking energy: -135.083
Base-Backbone interact. energy: -0.013
local terms energy: -166.149411
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -39.972
flat angles C4'-P-C4' energy: -36.116
flat angles P-C4'-P energy: -23.755
tors. eta vs tors. theta energy: -37.272
Dist. restrs. and SS energy: 2.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -398.177919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.177919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.917842 (E_RNA)
where:
Base-Base interactions energy: -248.778
where: short stacking energy: -123.143
Base-Backbone interact. energy: -1.664
local terms energy: -150.475389
where:
bonds (distance) C4'-P energy: -33.268
bonds (distance) P-C4' energy: -34.303
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -32.072
Dist. restrs. and SS energy: 2.740 (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: 7
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -393.381481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.381481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.125071 (E_RNA)
where:
Base-Base interactions energy: -248.709
where: short stacking energy: -94.810
Base-Backbone interact. energy: -0.520
local terms energy: -146.895734
where:
bonds (distance) C4'-P energy: -33.278
bonds (distance) P-C4' energy: -27.163
flat angles C4'-P-C4' energy: -37.458
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -28.986
Dist. restrs. and SS energy: 2.744 (S_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: 222
Temperature: 1.250000
Total energy: -334.822741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.822741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.431129 (E_RNA)
where:
Base-Base interactions energy: -213.167
where: short stacking energy: -114.417
Base-Backbone interact. energy: -0.303
local terms energy: -122.960527
where:
bonds (distance) C4'-P energy: -32.353
bonds (distance) P-C4' energy: -29.205
flat angles C4'-P-C4' energy: -21.604
flat angles P-C4'-P energy: -20.742
tors. eta vs tors. theta energy: -19.056
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -327.549090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.549090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.204090 (E_RNA)
where:
Base-Base interactions energy: -206.461
where: short stacking energy: -95.737
Base-Backbone interact. energy: 0.077
local terms energy: -124.820131
where:
bonds (distance) C4'-P energy: -31.592
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -30.712
flat angles P-C4'-P energy: -13.437
tors. eta vs tors. theta energy: -21.981
Dist. restrs. and SS energy: 3.655 (S_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: 222
Temperature: 1.350000
Total energy: -290.643794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.643794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.535359 (E_RNA)
where:
Base-Base interactions energy: -176.640
where: short stacking energy: -92.836
Base-Backbone interact. energy: -0.347
local terms energy: -115.547882
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -24.985
flat angles C4'-P-C4' energy: -20.377
flat angles P-C4'-P energy: -26.658
tors. eta vs tors. theta energy: -21.345
Dist. restrs. and SS energy: 1.892 (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: 1
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -589.550959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.550959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.468110 (E_RNA)
where:
Base-Base interactions energy: -404.607
where: short stacking energy: -180.425
Base-Backbone interact. energy: -0.033
local terms energy: -187.134217
where:
bonds (distance) C4'-P energy: -28.707
bonds (distance) P-C4' energy: -33.823
flat angles C4'-P-C4' energy: -39.882
flat angles P-C4'-P energy: -25.977
tors. eta vs tors. theta energy: -58.745
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -551.961247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.961247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.846518 (E_RNA)
where:
Base-Base interactions energy: -384.802
where: short stacking energy: -168.238
Base-Backbone interact. energy: -0.229
local terms energy: -168.816234
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -26.721
flat angles C4'-P-C4' energy: -39.010
flat angles P-C4'-P energy: -26.051
tors. eta vs tors. theta energy: -48.774
Dist. restrs. and SS energy: 1.885 (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: 9
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -544.955905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.955905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.317837 (E_RNA)
where:
Base-Base interactions energy: -360.454
where: short stacking energy: -162.399
Base-Backbone interact. energy: -0.019
local terms energy: -186.845146
where:
bonds (distance) C4'-P energy: -28.528
bonds (distance) P-C4' energy: -38.523
flat angles C4'-P-C4' energy: -38.953
flat angles P-C4'-P energy: -26.870
tors. eta vs tors. theta energy: -53.971
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -508.191016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.191016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.099321 (E_RNA)
where:
Base-Base interactions energy: -339.399
where: short stacking energy: -148.707
Base-Backbone interact. energy: -0.760
local terms energy: -169.939802
where:
bonds (distance) C4'-P energy: -30.184
bonds (distance) P-C4' energy: -35.906
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -48.200
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -508.498638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.498638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.078065 (E_RNA)
where:
Base-Base interactions energy: -343.514
where: short stacking energy: -150.744
Base-Backbone interact. energy: -0.639
local terms energy: -166.925286
where:
bonds (distance) C4'-P energy: -26.840
bonds (distance) P-C4' energy: -33.906
flat angles C4'-P-C4' energy: -35.499
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -47.640
Dist. restrs. and SS energy: 2.579 (S_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: -413.669875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.669875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.384507 (E_RNA)
where:
Base-Base interactions energy: -275.401
where: short stacking energy: -124.121
Base-Backbone interact. energy: 1.210
local terms energy: -143.193323
where:
bonds (distance) C4'-P energy: -30.677
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -25.268
flat angles P-C4'-P energy: -19.494
tors. eta vs tors. theta energy: -36.513
Dist. restrs. and SS energy: 3.715 (S_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: 223
Temperature: 1.200000
Total energy: -392.611298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.611298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.154558 (E_RNA)
where:
Base-Base interactions energy: -253.350
where: short stacking energy: -120.895
Base-Backbone interact. energy: 0.057
local terms energy: -140.862097
where:
bonds (distance) C4'-P energy: -27.000
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -28.345
Dist. restrs. and SS energy: 1.543 (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: 5
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -361.996832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.996832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.035898 (E_RNA)
where:
Base-Base interactions energy: -226.128
where: short stacking energy: -95.919
Base-Backbone interact. energy: 0.180
local terms energy: -139.087921
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -33.705
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -18.614
tors. eta vs tors. theta energy: -30.443
Dist. restrs. and SS energy: 3.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -256.123746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.123746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.188337 (E_RNA)
where:
Base-Base interactions energy: -138.674
where: short stacking energy: -68.094
Base-Backbone interact. energy: -1.435
local terms energy: -119.743757
where:
bonds (distance) C4'-P energy: -30.215
bonds (distance) P-C4' energy: -34.844
flat angles C4'-P-C4' energy: -23.950
flat angles P-C4'-P energy: -21.642
tors. eta vs tors. theta energy: -9.093
Dist. restrs. and SS energy: 3.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -254.194746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.194746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.514383 (E_RNA)
where:
Base-Base interactions energy: -151.287
where: short stacking energy: -59.662
Base-Backbone interact. energy: -0.037
local terms energy: -105.190304
where:
bonds (distance) C4'-P energy: -22.926
bonds (distance) P-C4' energy: -32.820
flat angles C4'-P-C4' energy: -25.354
flat angles P-C4'-P energy: -8.957
tors. eta vs tors. theta energy: -15.133
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -573.442987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.442987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.315684 (E_RNA)
where:
Base-Base interactions energy: -398.959
where: short stacking energy: -166.472
Base-Backbone interact. energy: -0.103
local terms energy: -176.253835
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -38.552
flat angles C4'-P-C4' energy: -32.019
flat angles P-C4'-P energy: -27.586
tors. eta vs tors. theta energy: -50.999
Dist. restrs. and SS energy: 1.873 (S_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: 224
Temperature: 0.950000
Total energy: -578.672163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.672163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.122286 (E_RNA)
where:
Base-Base interactions energy: -393.138
where: short stacking energy: -166.192
Base-Backbone interact. energy: -0.005
local terms energy: -187.980129
where:
bonds (distance) C4'-P energy: -31.194
bonds (distance) P-C4' energy: -35.405
flat angles C4'-P-C4' energy: -38.110
flat angles P-C4'-P energy: -27.471
tors. eta vs tors. theta energy: -55.800
Dist. restrs. and SS energy: 2.450 (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: 9
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -537.875481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.875481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.853641 (E_RNA)
where:
Base-Base interactions energy: -370.230
where: short stacking energy: -163.764
Base-Backbone interact. energy: 1.613
local terms energy: -171.236475
where:
bonds (distance) C4'-P energy: -33.990
bonds (distance) P-C4' energy: -36.215
flat angles C4'-P-C4' energy: -34.403
flat angles P-C4'-P energy: -19.291
tors. eta vs tors. theta energy: -47.337
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -497.618945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.618945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.489568 (E_RNA)
where:
Base-Base interactions energy: -338.182
where: short stacking energy: -130.325
Base-Backbone interact. energy: -0.424
local terms energy: -161.883610
where:
bonds (distance) C4'-P energy: -26.884
bonds (distance) P-C4' energy: -28.305
flat angles C4'-P-C4' energy: -41.410
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -40.204
Dist. restrs. and SS energy: 2.871 (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: 8
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -455.150406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.150406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.248707 (E_RNA)
where:
Base-Base interactions energy: -293.325
where: short stacking energy: -126.974
Base-Backbone interact. energy: -0.290
local terms energy: -163.634028
where:
bonds (distance) C4'-P energy: -29.197
bonds (distance) P-C4' energy: -34.601
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -25.239
tors. eta vs tors. theta energy: -46.124
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -467.031992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.031992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.095047 (E_RNA)
where:
Base-Base interactions energy: -313.250
where: short stacking energy: -142.319
Base-Backbone interact. energy: -0.180
local terms energy: -156.664639
where:
bonds (distance) C4'-P energy: -31.816
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -33.234
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -38.524
Dist. restrs. and SS energy: 3.063 (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: 5
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -342.721121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.721121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.654527 (E_RNA)
where:
Base-Base interactions energy: -221.642
where: short stacking energy: -94.788
Base-Backbone interact. energy: 0.408
local terms energy: -125.420173
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -25.576
flat angles C4'-P-C4' energy: -26.960
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -22.347
Dist. restrs. and SS energy: 3.933 (S_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: 224
Temperature: 1.250000
Total energy: -364.803127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.803127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.680924 (E_RNA)
where:
Base-Base interactions energy: -248.185
where: short stacking energy: -94.999
Base-Backbone interact. energy: 2.181
local terms energy: -119.677422
where:
bonds (distance) C4'-P energy: -35.695
bonds (distance) P-C4' energy: -28.734
flat angles C4'-P-C4' energy: -19.725
flat angles P-C4'-P energy: -13.600
tors. eta vs tors. theta energy: -21.924
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -259.574213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.574213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.718221 (E_RNA)
where:
Base-Base interactions energy: -159.814
where: short stacking energy: -54.154
Base-Backbone interact. energy: -0.505
local terms energy: -103.399026
where:
bonds (distance) C4'-P energy: -32.498
bonds (distance) P-C4' energy: -34.746
flat angles C4'-P-C4' energy: -23.213
flat angles P-C4'-P energy: -12.811
tors. eta vs tors. theta energy: -0.132
Dist. restrs. and SS energy: 4.144 (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: 224
Temperature: 1.350000
Total energy: -256.095202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.095202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.197327 (E_RNA)
where:
Base-Base interactions energy: -139.537
where: short stacking energy: -61.243
Base-Backbone interact. energy: -0.326
local terms energy: -118.334041
where:
bonds (distance) C4'-P energy: -24.579
bonds (distance) P-C4' energy: -36.261
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -8.727
Dist. restrs. and SS energy: 2.102 (S_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: -577.297784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.297784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.523944 (E_RNA)
where:
Base-Base interactions energy: -409.812
where: short stacking energy: -178.104
Base-Backbone interact. energy: -0.458
local terms energy: -169.253729
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -58.533
Dist. restrs. and SS energy: 2.226 (S_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: 225
Temperature: 0.950000
Total energy: -576.856454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.856454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.449137 (E_RNA)
where:
Base-Base interactions energy: -387.887
where: short stacking energy: -172.099
Base-Backbone interact. energy: -0.645
local terms energy: -190.921769
where:
bonds (distance) C4'-P energy: -35.079
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -41.036
flat angles P-C4'-P energy: -28.679
tors. eta vs tors. theta energy: -57.283
Dist. restrs. and SS energy: 2.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -533.903550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.903550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.917732 (E_RNA)
where:
Base-Base interactions energy: -359.059
where: short stacking energy: -163.836
Base-Backbone interact. energy: -0.120
local terms energy: -176.739070
where:
bonds (distance) C4'-P energy: -29.393
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -37.007
flat angles P-C4'-P energy: -27.871
tors. eta vs tors. theta energy: -53.831
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -499.603428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.603428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.733341 (E_RNA)
where:
Base-Base interactions energy: -359.302
where: short stacking energy: -140.398
Base-Backbone interact. energy: 1.308
local terms energy: -143.739054
where:
bonds (distance) C4'-P energy: -27.601
bonds (distance) P-C4' energy: -21.675
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -21.990
tors. eta vs tors. theta energy: -42.356
Dist. restrs. and SS energy: 2.130 (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: 8
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -465.896120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.896120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.444956 (E_RNA)
where:
Base-Base interactions energy: -304.825
where: short stacking energy: -136.184
Base-Backbone interact. energy: -0.582
local terms energy: -163.037853
where:
bonds (distance) C4'-P energy: -30.412
bonds (distance) P-C4' energy: -39.614
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -40.695
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -461.439847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.439847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.094582 (E_RNA)
where:
Base-Base interactions energy: -304.935
where: short stacking energy: -121.558
Base-Backbone interact. energy: -0.666
local terms energy: -158.492994
where:
bonds (distance) C4'-P energy: -36.559
bonds (distance) P-C4' energy: -37.664
flat angles C4'-P-C4' energy: -20.092
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -42.737
Dist. restrs. and SS energy: 2.655 (S_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: 225
Temperature: 1.200000
Total energy: -336.811706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.811706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.531404 (E_RNA)
where:
Base-Base interactions energy: -226.457
where: short stacking energy: -97.419
Base-Backbone interact. energy: 2.419
local terms energy: -123.493575
where:
bonds (distance) C4'-P energy: -21.638
bonds (distance) P-C4' energy: -31.060
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -23.482
Dist. restrs. and SS energy: 10.720 (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: 7
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -353.436532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.436532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.898218 (E_RNA)
where:
Base-Base interactions energy: -224.817
where: short stacking energy: -104.100
Base-Backbone interact. energy: -0.014
local terms energy: -131.067826
where:
bonds (distance) C4'-P energy: -24.709
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -35.201
flat angles P-C4'-P energy: -16.637
tors. eta vs tors. theta energy: -23.809
Dist. restrs. and SS energy: 2.462 (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: 4
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -243.800711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.800711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.166658 (E_RNA)
where:
Base-Base interactions energy: -138.374
where: short stacking energy: -69.859
Base-Backbone interact. energy: -1.105
local terms energy: -111.687840
where:
bonds (distance) C4'-P energy: -28.353
bonds (distance) P-C4' energy: -29.024
flat angles C4'-P-C4' energy: -20.785
flat angles P-C4'-P energy: -17.208
tors. eta vs tors. theta energy: -16.318
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: 10, replica: 3
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -268.787392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.787392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.815990 (E_RNA)
where:
Base-Base interactions energy: -159.120
where: short stacking energy: -88.358
Base-Backbone interact. energy: -0.506
local terms energy: -111.190095
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -20.706
flat angles C4'-P-C4' energy: -33.241
flat angles P-C4'-P energy: -17.150
tors. eta vs tors. theta energy: -21.612
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -582.738193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.738193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.823785 (E_RNA)
where:
Base-Base interactions energy: -394.018
where: short stacking energy: -174.024
Base-Backbone interact. energy: -0.015
local terms energy: -190.790738
where:
bonds (distance) C4'-P energy: -33.615
bonds (distance) P-C4' energy: -36.153
flat angles C4'-P-C4' energy: -38.269
flat angles P-C4'-P energy: -26.575
tors. eta vs tors. theta energy: -56.178
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -567.756129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.756129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.004245 (E_RNA)
where:
Base-Base interactions energy: -381.841
where: short stacking energy: -166.543
Base-Backbone interact. energy: -0.312
local terms energy: -188.961345
where:
bonds (distance) C4'-P energy: -34.303
bonds (distance) P-C4' energy: -38.269
flat angles C4'-P-C4' energy: -35.151
flat angles P-C4'-P energy: -25.418
tors. eta vs tors. theta energy: -55.820
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -527.473928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.473928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.605428 (E_RNA)
where:
Base-Base interactions energy: -350.685
where: short stacking energy: -161.389
Base-Backbone interact. energy: -0.989
local terms energy: -177.931299
where:
bonds (distance) C4'-P energy: -29.855
bonds (distance) P-C4' energy: -30.060
flat angles C4'-P-C4' energy: -35.391
flat angles P-C4'-P energy: -31.199
tors. eta vs tors. theta energy: -51.427
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -507.199434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.199434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.684331 (E_RNA)
where:
Base-Base interactions energy: -345.606
where: short stacking energy: -136.472
Base-Backbone interact. energy: -0.649
local terms energy: -162.771346
where:
bonds (distance) C4'-P energy: -30.569
bonds (distance) P-C4' energy: -38.229
flat angles C4'-P-C4' energy: -26.867
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -42.942
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -465.322354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.322354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.804540 (E_RNA)
where:
Base-Base interactions energy: -320.139
where: short stacking energy: -129.866
Base-Backbone interact. energy: -0.282
local terms energy: -147.383625
where:
bonds (distance) C4'-P energy: -31.148
bonds (distance) P-C4' energy: -34.897
flat angles C4'-P-C4' energy: -26.252
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -34.289
Dist. restrs. and SS energy: 2.482 (S_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: 226
Temperature: 1.150000
Total energy: -459.984581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.984581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.521789 (E_RNA)
where:
Base-Base interactions energy: -308.343
where: short stacking energy: -136.417
Base-Backbone interact. energy: 0.052
local terms energy: -154.230769
where:
bonds (distance) C4'-P energy: -24.517
bonds (distance) P-C4' energy: -30.307
flat angles C4'-P-C4' energy: -32.400
flat angles P-C4'-P energy: -27.716
tors. eta vs tors. theta energy: -39.291
Dist. restrs. and SS energy: 2.537 (S_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: 226
Temperature: 1.200000
Total energy: -384.127644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.127644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.912763 (E_RNA)
where:
Base-Base interactions energy: -254.794
where: short stacking energy: -106.753
Base-Backbone interact. energy: 1.042
local terms energy: -132.160615
where:
bonds (distance) C4'-P energy: -32.508
bonds (distance) P-C4' energy: -27.234
flat angles C4'-P-C4' energy: -20.812
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -30.443
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -331.435069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.435069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.742816 (E_RNA)
where:
Base-Base interactions energy: -212.846
where: short stacking energy: -78.586
Base-Backbone interact. energy: -0.252
local terms energy: -130.644438
where:
bonds (distance) C4'-P energy: -35.728
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -29.820
flat angles P-C4'-P energy: -8.950
tors. eta vs tors. theta energy: -24.732
Dist. restrs. and SS energy: 12.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -268.002588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.002588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.067678 (E_RNA)
where:
Base-Base interactions energy: -158.984
where: short stacking energy: -81.159
Base-Backbone interact. energy: 0.247
local terms energy: -112.330973
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -36.726
flat angles C4'-P-C4' energy: -19.141
flat angles P-C4'-P energy: -15.444
tors. eta vs tors. theta energy: -16.764
Dist. restrs. and SS energy: 3.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -233.471440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.471440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.937334 (E_RNA)
where:
Base-Base interactions energy: -130.416
where: short stacking energy: -68.443
Base-Backbone interact. energy: -0.292
local terms energy: -110.228779
where:
bonds (distance) C4'-P energy: -28.018
bonds (distance) P-C4' energy: -40.377
flat angles C4'-P-C4' energy: -19.330
flat angles P-C4'-P energy: -14.179
tors. eta vs tors. theta energy: -8.326
Dist. restrs. and SS energy: 7.466 (S_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: -571.301537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.301537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.356026 (E_RNA)
where:
Base-Base interactions energy: -378.093
where: short stacking energy: -160.610
Base-Backbone interact. energy: -0.056
local terms energy: -195.206771
where:
bonds (distance) C4'-P energy: -33.905
bonds (distance) P-C4' energy: -37.988
flat angles C4'-P-C4' energy: -35.918
flat angles P-C4'-P energy: -31.885
tors. eta vs tors. theta energy: -55.511
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -570.878424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.878424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.403764 (E_RNA)
where:
Base-Base interactions energy: -388.236
where: short stacking energy: -176.685
Base-Backbone interact. energy: -0.227
local terms energy: -183.940630
where:
bonds (distance) C4'-P energy: -26.075
bonds (distance) P-C4' energy: -37.667
flat angles C4'-P-C4' energy: -34.849
flat angles P-C4'-P energy: -28.460
tors. eta vs tors. theta energy: -56.889
Dist. restrs. and SS energy: 1.525 (S_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: 227
Temperature: 1.000000
Total energy: -518.690963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.690963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.257014 (E_RNA)
where:
Base-Base interactions energy: -353.038
where: short stacking energy: -155.022
Base-Backbone interact. energy: -1.598
local terms energy: -165.621401
where:
bonds (distance) C4'-P energy: -32.345
bonds (distance) P-C4' energy: -32.265
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -50.031
Dist. restrs. and SS energy: 1.566 (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: 2
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -498.187055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.187055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.268020 (E_RNA)
where:
Base-Base interactions energy: -332.834
where: short stacking energy: -140.549
Base-Backbone interact. energy: -0.515
local terms energy: -166.919592
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -36.397
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -44.707
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -490.374763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.374763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.713089 (E_RNA)
where:
Base-Base interactions energy: -338.980
where: short stacking energy: -151.125
Base-Backbone interact. energy: -0.812
local terms energy: -152.920575
where:
bonds (distance) C4'-P energy: -30.975
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -34.355
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -38.556
Dist. restrs. and SS energy: 2.338 (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: 227
Temperature: 1.150000
Total energy: -478.205252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.205252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.462426 (E_RNA)
where:
Base-Base interactions energy: -330.283
where: short stacking energy: -129.304
Base-Backbone interact. energy: -0.806
local terms energy: -149.373412
where:
bonds (distance) C4'-P energy: -28.438
bonds (distance) P-C4' energy: -35.390
flat angles C4'-P-C4' energy: -27.043
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -36.964
Dist. restrs. and SS energy: 2.257 (S_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: 227
Temperature: 1.200000
Total energy: -378.332370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.332370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.248059 (E_RNA)
where:
Base-Base interactions energy: -247.664
where: short stacking energy: -108.788
Base-Backbone interact. energy: -0.475
local terms energy: -134.109613
where:
bonds (distance) C4'-P energy: -22.495
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -26.603
Dist. restrs. and SS energy: 3.916 (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: 3
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -278.754635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.754635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.891417 (E_RNA)
where:
Base-Base interactions energy: -163.845
where: short stacking energy: -92.715
Base-Backbone interact. energy: -0.204
local terms energy: -116.842689
where:
bonds (distance) C4'-P energy: -20.844
bonds (distance) P-C4' energy: -26.227
flat angles C4'-P-C4' energy: -34.278
flat angles P-C4'-P energy: -17.200
tors. eta vs tors. theta energy: -18.295
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -335.758375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.758375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.969599 (E_RNA)
where:
Base-Base interactions energy: -216.983
where: short stacking energy: -84.179
Base-Backbone interact. energy: -0.386
local terms energy: -124.600388
where:
bonds (distance) C4'-P energy: -21.907
bonds (distance) P-C4' energy: -21.521
flat angles C4'-P-C4' energy: -36.373
flat angles P-C4'-P energy: -16.802
tors. eta vs tors. theta energy: -27.998
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: 4
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -244.712681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.712681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.145665 (E_RNA)
where:
Base-Base interactions energy: -150.128
where: short stacking energy: -68.398
Base-Backbone interact. energy: 3.406
local terms energy: -102.423510
where:
bonds (distance) C4'-P energy: -23.683
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -21.509
flat angles P-C4'-P energy: -14.238
tors. eta vs tors. theta energy: -14.267
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: 1, replica: 1
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -564.374996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.374996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.243291 (E_RNA)
where:
Base-Base interactions energy: -390.602
where: short stacking energy: -172.587
Base-Backbone interact. energy: -0.106
local terms energy: -176.107953
where:
bonds (distance) C4'-P energy: -25.290
bonds (distance) P-C4' energy: -32.733
flat angles C4'-P-C4' energy: -35.966
flat angles P-C4'-P energy: -25.375
tors. eta vs tors. theta energy: -56.743
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -559.173202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.173202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.506538 (E_RNA)
where:
Base-Base interactions energy: -388.276
where: short stacking energy: -170.484
Base-Backbone interact. energy: -0.063
local terms energy: -173.167403
where:
bonds (distance) C4'-P energy: -30.672
bonds (distance) P-C4' energy: -31.571
flat angles C4'-P-C4' energy: -36.699
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -54.652
Dist. restrs. and SS energy: 2.333 (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: 9
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -515.406146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.406146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.628125 (E_RNA)
where:
Base-Base interactions energy: -353.118
where: short stacking energy: -149.118
Base-Backbone interact. energy: -0.069
local terms energy: -163.440461
where:
bonds (distance) C4'-P energy: -24.472
bonds (distance) P-C4' energy: -34.123
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -27.272
tors. eta vs tors. theta energy: -46.466
Dist. restrs. and SS energy: 1.222 (S_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: 228
Temperature: 1.050000
Total energy: -497.936180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.936180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.156663 (E_RNA)
where:
Base-Base interactions energy: -330.232
where: short stacking energy: -143.524
Base-Backbone interact. energy: -0.204
local terms energy: -169.721008
where:
bonds (distance) C4'-P energy: -31.333
bonds (distance) P-C4' energy: -38.000
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -45.336
Dist. restrs. and SS energy: 2.220 (S_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: 228
Temperature: 1.100000
Total energy: -507.517305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.517305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.677946 (E_RNA)
where:
Base-Base interactions energy: -344.430
where: short stacking energy: -145.638
Base-Backbone interact. energy: 0.173
local terms energy: -166.298986
where:
bonds (distance) C4'-P energy: -29.113
bonds (distance) P-C4' energy: -34.332
flat angles C4'-P-C4' energy: -33.924
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -44.949
Dist. restrs. and SS energy: 2.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -456.182361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.182361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.316604 (E_RNA)
where:
Base-Base interactions energy: -307.153
where: short stacking energy: -142.447
Base-Backbone interact. energy: -0.129
local terms energy: -151.118134
where:
bonds (distance) C4'-P energy: -28.554
bonds (distance) P-C4' energy: -31.356
flat angles C4'-P-C4' energy: -28.119
flat angles P-C4'-P energy: -23.378
tors. eta vs tors. theta energy: -39.711
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -369.551151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.551151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.700058 (E_RNA)
where:
Base-Base interactions energy: -237.894
where: short stacking energy: -107.990
Base-Backbone interact. energy: -0.930
local terms energy: -132.876474
where:
bonds (distance) C4'-P energy: -21.935
bonds (distance) P-C4' energy: -24.959
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -29.891
Dist. restrs. and SS energy: 2.149 (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: 3
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -312.574806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.574806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.130881 (E_RNA)
where:
Base-Base interactions energy: -186.817
where: short stacking energy: -88.240
Base-Backbone interact. energy: -1.817
local terms energy: -126.496753
where:
bonds (distance) C4'-P energy: -32.188
bonds (distance) P-C4' energy: -22.853
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -15.993
Dist. restrs. and SS energy: 2.556 (S_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: 228
Temperature: 1.300000
Total energy: -344.708009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.708009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.695868 (E_RNA)
where:
Base-Base interactions energy: -231.273
where: short stacking energy: -89.865
Base-Backbone interact. energy: -0.354
local terms energy: -117.069287
where:
bonds (distance) C4'-P energy: -21.306
bonds (distance) P-C4' energy: -32.640
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -17.479
tors. eta vs tors. theta energy: -16.823
Dist. restrs. and SS energy: 3.988 (S_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: 228
Temperature: 1.350000
Total energy: -214.147948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.147948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.065993 (E_RNA)
where:
Base-Base interactions energy: -118.836
where: short stacking energy: -67.380
Base-Backbone interact. energy: -0.613
local terms energy: -100.616462
where:
bonds (distance) C4'-P energy: -24.079
bonds (distance) P-C4' energy: -38.920
flat angles C4'-P-C4' energy: -21.446
flat angles P-C4'-P energy: -11.633
tors. eta vs tors. theta energy: -4.538
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: 1, replica: 1
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -574.704437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.704437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.426953 (E_RNA)
where:
Base-Base interactions energy: -393.938
where: short stacking energy: -170.410
Base-Backbone interact. energy: -0.138
local terms energy: -183.350400
where:
bonds (distance) C4'-P energy: -35.178
bonds (distance) P-C4' energy: -35.496
flat angles C4'-P-C4' energy: -36.415
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -54.849
Dist. restrs. and SS energy: 2.723 (S_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: -549.495122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.495122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.068276 (E_RNA)
where:
Base-Base interactions energy: -383.178
where: short stacking energy: -153.459
Base-Backbone interact. energy: -0.189
local terms energy: -169.701465
where:
bonds (distance) C4'-P energy: -26.794
bonds (distance) P-C4' energy: -32.064
flat angles C4'-P-C4' energy: -34.214
flat angles P-C4'-P energy: -29.864
tors. eta vs tors. theta energy: -46.765
Dist. restrs. and SS energy: 3.573 (S_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: 229
Temperature: 1.000000
Total energy: -511.595506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.595506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.836152 (E_RNA)
where:
Base-Base interactions energy: -354.950
where: short stacking energy: -151.672
Base-Backbone interact. energy: 0.392
local terms energy: -159.277354
where:
bonds (distance) C4'-P energy: -27.234
bonds (distance) P-C4' energy: -35.732
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -26.858
tors. eta vs tors. theta energy: -36.919
Dist. restrs. and SS energy: 2.241 (S_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: 229
Temperature: 1.050000
Total energy: -524.996762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.996762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.397485 (E_RNA)
where:
Base-Base interactions energy: -359.428
where: short stacking energy: -143.121
Base-Backbone interact. energy: 0.457
local terms energy: -168.426665
where:
bonds (distance) C4'-P energy: -39.985
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -27.108
tors. eta vs tors. theta energy: -39.765
Dist. restrs. and SS energy: 2.401 (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: 2
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -453.483044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.483044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.801272 (E_RNA)
where:
Base-Base interactions energy: -299.024
where: short stacking energy: -128.963
Base-Backbone interact. energy: -0.981
local terms energy: -156.796858
where:
bonds (distance) C4'-P energy: -35.296
bonds (distance) P-C4' energy: -37.194
flat angles C4'-P-C4' energy: -25.833
flat angles P-C4'-P energy: -26.365
tors. eta vs tors. theta energy: -32.109
Dist. restrs. and SS energy: 3.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -437.891530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.891530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.366572 (E_RNA)
where:
Base-Base interactions energy: -274.386
where: short stacking energy: -122.986
Base-Backbone interact. energy: -0.226
local terms energy: -164.754459
where:
bonds (distance) C4'-P energy: -32.338
bonds (distance) P-C4' energy: -36.736
flat angles C4'-P-C4' energy: -34.376
flat angles P-C4'-P energy: -25.896
tors. eta vs tors. theta energy: -35.409
Dist. restrs. and SS energy: 1.475 (S_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: 229
Temperature: 1.200000
Total energy: -403.223402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.223402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.561854 (E_RNA)
where:
Base-Base interactions energy: -272.144
where: short stacking energy: -112.324
Base-Backbone interact. energy: -0.798
local terms energy: -132.620123
where:
bonds (distance) C4'-P energy: -26.799
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -28.340
flat angles P-C4'-P energy: -23.399
tors. eta vs tors. theta energy: -24.138
Dist. restrs. and SS energy: 2.338 (S_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: 229
Temperature: 1.250000
Total energy: -300.630726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.630726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.299531 (E_RNA)
where:
Base-Base interactions energy: -180.814
where: short stacking energy: -79.340
Base-Backbone interact. energy: -1.701
local terms energy: -122.784567
where:
bonds (distance) C4'-P energy: -27.658
bonds (distance) P-C4' energy: -36.496
flat angles C4'-P-C4' energy: -20.244
flat angles P-C4'-P energy: -19.346
tors. eta vs tors. theta energy: -19.041
Dist. restrs. and SS energy: 4.669 (S_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: 229
Temperature: 1.300000
Total energy: -377.615187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.615187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.641658 (E_RNA)
where:
Base-Base interactions energy: -242.747
where: short stacking energy: -100.987
Base-Backbone interact. energy: -0.802
local terms energy: -136.188467
where:
bonds (distance) C4'-P energy: -29.086
bonds (distance) P-C4' energy: -35.457
flat angles C4'-P-C4' energy: -35.464
flat angles P-C4'-P energy: -11.645
tors. eta vs tors. theta energy: -24.536
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -251.148626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.148626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.582883 (E_RNA)
where:
Base-Base interactions energy: -147.741
where: short stacking energy: -63.394
Base-Backbone interact. energy: -0.160
local terms energy: -107.682046
where:
bonds (distance) C4'-P energy: -31.147
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -26.555
flat angles P-C4'-P energy: -15.657
tors. eta vs tors. theta energy: -4.889
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: 1, replica: 1
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -585.297189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.297189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.513463 (E_RNA)
where:
Base-Base interactions energy: -389.010
where: short stacking energy: -166.367
Base-Backbone interact. energy: -0.934
local terms energy: -198.670107
where:
bonds (distance) C4'-P energy: -37.745
bonds (distance) P-C4' energy: -37.272
flat angles C4'-P-C4' energy: -39.965
flat angles P-C4'-P energy: -26.710
tors. eta vs tors. theta energy: -56.977
Dist. restrs. and SS energy: 2.216 (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: 230
Temperature: 0.950000
Total energy: -562.452287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.452287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.801598 (E_RNA)
where:
Base-Base interactions energy: -380.403
where: short stacking energy: -160.767
Base-Backbone interact. energy: -0.104
local terms energy: -185.294534
where:
bonds (distance) C4'-P energy: -34.800
bonds (distance) P-C4' energy: -31.472
flat angles C4'-P-C4' energy: -38.693
flat angles P-C4'-P energy: -28.535
tors. eta vs tors. theta energy: -51.794
Dist. restrs. and SS energy: 3.349 (S_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: 230
Temperature: 1.000000
Total energy: -537.045873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.045873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.321861 (E_RNA)
where:
Base-Base interactions energy: -375.862
where: short stacking energy: -153.083
Base-Backbone interact. energy: 2.154
local terms energy: -167.613693
where:
bonds (distance) C4'-P energy: -29.569
bonds (distance) P-C4' energy: -38.802
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -25.318
tors. eta vs tors. theta energy: -44.297
Dist. restrs. and SS energy: 4.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -507.169705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.169705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.820837 (E_RNA)
where:
Base-Base interactions energy: -329.164
where: short stacking energy: -157.697
Base-Backbone interact. energy: -0.870
local terms energy: -178.787178
where:
bonds (distance) C4'-P energy: -31.193
bonds (distance) P-C4' energy: -37.457
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -26.107
tors. eta vs tors. theta energy: -48.417
Dist. restrs. and SS energy: 1.651 (S_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: 230
Temperature: 1.100000
Total energy: -425.425850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.425850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.011713 (E_RNA)
where:
Base-Base interactions energy: -281.180
where: short stacking energy: -127.960
Base-Backbone interact. energy: -0.093
local terms energy: -146.738489
where:
bonds (distance) C4'-P energy: -29.553
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -36.008
flat angles P-C4'-P energy: -17.103
tors. eta vs tors. theta energy: -34.422
Dist. restrs. and SS energy: 2.586 (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: 10
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -436.518122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.518122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.045799 (E_RNA)
where:
Base-Base interactions energy: -289.543
where: short stacking energy: -121.712
Base-Backbone interact. energy: -0.372
local terms energy: -149.355169
where:
bonds (distance) C4'-P energy: -27.828
bonds (distance) P-C4' energy: -32.121
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -25.783
tors. eta vs tors. theta energy: -33.964
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -405.754538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.754538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.252872 (E_RNA)
where:
Base-Base interactions energy: -268.744
where: short stacking energy: -119.036
Base-Backbone interact. energy: -0.034
local terms energy: -138.474945
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -27.349
flat angles C4'-P-C4' energy: -26.365
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -32.342
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -305.553469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.553469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.139970 (E_RNA)
where:
Base-Base interactions energy: -189.631
where: short stacking energy: -88.389
Base-Backbone interact. energy: 2.059
local terms energy: -122.567876
where:
bonds (distance) C4'-P energy: -21.646
bonds (distance) P-C4' energy: -35.308
flat angles C4'-P-C4' energy: -28.711
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -16.756
Dist. restrs. and SS energy: 4.587 (S_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: 230
Temperature: 1.300000
Total energy: -310.111349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.111349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.777729 (E_RNA)
where:
Base-Base interactions energy: -191.373
where: short stacking energy: -83.519
Base-Backbone interact. energy: 1.124
local terms energy: -121.842516
where:
bonds (distance) C4'-P energy: -23.551
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -27.574
flat angles P-C4'-P energy: -17.496
tors. eta vs tors. theta energy: -20.523
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -247.533266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.533266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.153940 (E_RNA)
where:
Base-Base interactions energy: -143.720
where: short stacking energy: -61.214
Base-Backbone interact. energy: -0.127
local terms energy: -107.306400
where:
bonds (distance) C4'-P energy: -25.259
bonds (distance) P-C4' energy: -36.186
flat angles C4'-P-C4' energy: -18.311
flat angles P-C4'-P energy: -14.840
tors. eta vs tors. theta energy: -12.710
Dist. restrs. and SS energy: 3.621 (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: 1
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -577.343895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.343895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.285438 (E_RNA)
where:
Base-Base interactions energy: -395.949
where: short stacking energy: -178.844
Base-Backbone interact. energy: -0.020
local terms energy: -183.587955
where:
bonds (distance) C4'-P energy: -35.104
bonds (distance) P-C4' energy: -36.142
flat angles C4'-P-C4' energy: -38.537
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -54.197
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -542.604281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.604281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.428506 (E_RNA)
where:
Base-Base interactions energy: -371.860
where: short stacking energy: -157.091
Base-Backbone interact. energy: -0.120
local terms energy: -173.779981
where:
bonds (distance) C4'-P energy: -32.753
bonds (distance) P-C4' energy: -29.812
flat angles C4'-P-C4' energy: -33.307
flat angles P-C4'-P energy: -27.291
tors. eta vs tors. theta energy: -50.617
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -534.540001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.540001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.536363 (E_RNA)
where:
Base-Base interactions energy: -376.107
where: short stacking energy: -154.462
Base-Backbone interact. energy: -1.070
local terms energy: -161.514501
where:
bonds (distance) C4'-P energy: -24.533
bonds (distance) P-C4' energy: -36.275
flat angles C4'-P-C4' energy: -33.766
flat angles P-C4'-P energy: -21.105
tors. eta vs tors. theta energy: -45.834
Dist. restrs. and SS energy: 2.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -445.826432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.826432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.036283 (E_RNA)
where:
Base-Base interactions energy: -305.600
where: short stacking energy: -129.689
Base-Backbone interact. energy: -0.258
local terms energy: -143.178850
where:
bonds (distance) C4'-P energy: -25.295
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -34.956
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -32.419
Dist. restrs. and SS energy: 3.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -483.003060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.003060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.169774 (E_RNA)
where:
Base-Base interactions energy: -332.250
where: short stacking energy: -128.058
Base-Backbone interact. energy: -1.130
local terms energy: -152.789448
where:
bonds (distance) C4'-P energy: -22.433
bonds (distance) P-C4' energy: -36.422
flat angles C4'-P-C4' energy: -35.685
flat angles P-C4'-P energy: -21.798
tors. eta vs tors. theta energy: -36.453
Dist. restrs. and SS energy: 3.167 (S_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: 231
Temperature: 1.150000
Total energy: -421.135674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.135674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.091429 (E_RNA)
where:
Base-Base interactions energy: -271.923
where: short stacking energy: -127.215
Base-Backbone interact. energy: -0.153
local terms energy: -151.014713
where:
bonds (distance) C4'-P energy: -31.792
bonds (distance) P-C4' energy: -23.383
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -37.828
Dist. restrs. and SS energy: 1.956 (S_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: 231
Temperature: 1.200000
Total energy: -432.271366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.271366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.252219 (E_RNA)
where:
Base-Base interactions energy: -294.131
where: short stacking energy: -118.986
Base-Backbone interact. energy: -0.433
local terms energy: -140.688380
where:
bonds (distance) C4'-P energy: -27.629
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -25.278
flat angles P-C4'-P energy: -19.215
tors. eta vs tors. theta energy: -37.426
Dist. restrs. and SS energy: 2.981 (S_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: 231
Temperature: 1.250000
Total energy: -280.402509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.402509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.884082 (E_RNA)
where:
Base-Base interactions energy: -158.228
where: short stacking energy: -75.964
Base-Backbone interact. energy: -0.506
local terms energy: -124.150169
where:
bonds (distance) C4'-P energy: -29.638
bonds (distance) P-C4' energy: -25.929
flat angles C4'-P-C4' energy: -28.161
flat angles P-C4'-P energy: -23.712
tors. eta vs tors. theta energy: -16.710
Dist. restrs. and SS energy: 2.482 (S_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: -290.303520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.303520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.753692 (E_RNA)
where:
Base-Base interactions energy: -175.026
where: short stacking energy: -81.965
Base-Backbone interact. energy: 1.624
local terms energy: -122.033075
where:
bonds (distance) C4'-P energy: -32.362
bonds (distance) P-C4' energy: -25.832
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -16.466
tors. eta vs tors. theta energy: -15.927
Dist. restrs. and SS energy: 4.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -268.195750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.195750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.839586 (E_RNA)
where:
Base-Base interactions energy: -153.847
where: short stacking energy: -73.866
Base-Backbone interact. energy: -0.207
local terms energy: -118.785030
where:
bonds (distance) C4'-P energy: -32.841
bonds (distance) P-C4' energy: -32.070
flat angles C4'-P-C4' energy: -27.957
flat angles P-C4'-P energy: -13.634
tors. eta vs tors. theta energy: -12.284
Dist. restrs. and SS energy: 4.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -585.102286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.102286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.914956 (E_RNA)
where:
Base-Base interactions energy: -398.781
where: short stacking energy: -174.960
Base-Backbone interact. energy: -0.582
local terms energy: -187.551635
where:
bonds (distance) C4'-P energy: -37.177
bonds (distance) P-C4' energy: -34.568
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -26.960
tors. eta vs tors. theta energy: -55.418
Dist. restrs. and SS energy: 1.813 (S_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: 232
Temperature: 0.950000
Total energy: -557.611677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.611677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.793126 (E_RNA)
where:
Base-Base interactions energy: -392.190
where: short stacking energy: -172.708
Base-Backbone interact. energy: -0.093
local terms energy: -168.509934
where:
bonds (distance) C4'-P energy: -34.231
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -34.886
flat angles P-C4'-P energy: -18.741
tors. eta vs tors. theta energy: -55.743
Dist. restrs. and SS energy: 3.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -548.906958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.906958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.634506 (E_RNA)
where:
Base-Base interactions energy: -375.172
where: short stacking energy: -161.454
Base-Backbone interact. energy: -1.036
local terms energy: -175.426156
where:
bonds (distance) C4'-P energy: -33.174
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -34.997
flat angles P-C4'-P energy: -27.863
tors. eta vs tors. theta energy: -47.285
Dist. restrs. and SS energy: 2.728 (S_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: 232
Temperature: 1.050000
Total energy: -451.573196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.573196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.152409 (E_RNA)
where:
Base-Base interactions energy: -302.944
where: short stacking energy: -129.133
Base-Backbone interact. energy: -1.114
local terms energy: -150.093801
where:
bonds (distance) C4'-P energy: -23.531
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -34.029
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -41.510
Dist. restrs. and SS energy: 2.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -508.481271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.481271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.704834 (E_RNA)
where:
Base-Base interactions energy: -342.340
where: short stacking energy: -156.085
Base-Backbone interact. energy: -0.595
local terms energy: -167.769747
where:
bonds (distance) C4'-P energy: -30.758
bonds (distance) P-C4' energy: -28.957
flat angles C4'-P-C4' energy: -32.498
flat angles P-C4'-P energy: -23.769
tors. eta vs tors. theta energy: -51.788
Dist. restrs. and SS energy: 2.224 (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: 232
Temperature: 1.150000
Total energy: -432.678259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.678259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.655346 (E_RNA)
where:
Base-Base interactions energy: -272.286
where: short stacking energy: -133.155
Base-Backbone interact. energy: -0.206
local terms energy: -163.162462
where:
bonds (distance) C4'-P energy: -33.092
bonds (distance) P-C4' energy: -36.468
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -37.576
Dist. restrs. and SS energy: 2.977 (S_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: 232
Temperature: 1.200000
Total energy: -454.528987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.528987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.891525 (E_RNA)
where:
Base-Base interactions energy: -315.458
where: short stacking energy: -135.886
Base-Backbone interact. energy: -0.206
local terms energy: -141.801683
where:
bonds (distance) C4'-P energy: -20.692
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -18.679
tors. eta vs tors. theta energy: -37.668
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -292.542218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.542218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.550502 (E_RNA)
where:
Base-Base interactions energy: -166.933
where: short stacking energy: -90.947
Base-Backbone interact. energy: 3.150
local terms energy: -130.767748
where:
bonds (distance) C4'-P energy: -33.505
bonds (distance) P-C4' energy: -29.027
flat angles C4'-P-C4' energy: -29.765
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -18.615
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -286.476558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.476558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.875938 (E_RNA)
where:
Base-Base interactions energy: -168.523
where: short stacking energy: -77.066
Base-Backbone interact. energy: -0.620
local terms energy: -123.732900
where:
bonds (distance) C4'-P energy: -22.985
bonds (distance) P-C4' energy: -33.941
flat angles C4'-P-C4' energy: -32.203
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -13.533
Dist. restrs. and SS energy: 6.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -294.265296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.265296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.541407 (E_RNA)
where:
Base-Base interactions energy: -172.313
where: short stacking energy: -75.504
Base-Backbone interact. energy: -0.416
local terms energy: -125.812402
where:
bonds (distance) C4'-P energy: -34.114
bonds (distance) P-C4' energy: -32.531
flat angles C4'-P-C4' energy: -23.500
flat angles P-C4'-P energy: -12.628
tors. eta vs tors. theta energy: -23.038
Dist. restrs. and SS energy: 4.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -597.146385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.146385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.173224 (E_RNA)
where:
Base-Base interactions energy: -401.529
where: short stacking energy: -176.379
Base-Backbone interact. energy: -0.137
local terms energy: -198.535328
where:
bonds (distance) C4'-P energy: -35.683
bonds (distance) P-C4' energy: -34.656
flat angles C4'-P-C4' energy: -35.762
flat angles P-C4'-P energy: -31.692
tors. eta vs tors. theta energy: -60.743
Dist. restrs. and SS energy: 3.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -563.355394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.355394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.699286 (E_RNA)
where:
Base-Base interactions energy: -396.704
where: short stacking energy: -171.137
Base-Backbone interact. energy: -0.550
local terms energy: -169.444467
where:
bonds (distance) C4'-P energy: -30.827
bonds (distance) P-C4' energy: -33.013
flat angles C4'-P-C4' energy: -28.797
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -51.502
Dist. restrs. and SS energy: 3.344 (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: 6
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -507.921519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.921519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.780256 (E_RNA)
where:
Base-Base interactions energy: -346.692
where: short stacking energy: -142.715
Base-Backbone interact. energy: 0.437
local terms energy: -165.525184
where:
bonds (distance) C4'-P energy: -29.775
bonds (distance) P-C4' energy: -35.640
flat angles C4'-P-C4' energy: -31.257
flat angles P-C4'-P energy: -26.753
tors. eta vs tors. theta energy: -42.100
Dist. restrs. and SS energy: 3.859 (S_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: 233
Temperature: 1.050000
Total energy: -540.885647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.885647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.512245 (E_RNA)
where:
Base-Base interactions energy: -375.742
where: short stacking energy: -163.121
Base-Backbone interact. energy: -0.089
local terms energy: -166.681498
where:
bonds (distance) C4'-P energy: -30.968
bonds (distance) P-C4' energy: -31.037
flat angles C4'-P-C4' energy: -33.086
flat angles P-C4'-P energy: -17.905
tors. eta vs tors. theta energy: -53.684
Dist. restrs. and SS energy: 1.627 (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: 233
Temperature: 1.100000
Total energy: -416.498532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.498532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.619132 (E_RNA)
where:
Base-Base interactions energy: -264.961
where: short stacking energy: -118.701
Base-Backbone interact. energy: -0.029
local terms energy: -154.628712
where:
bonds (distance) C4'-P energy: -31.075
bonds (distance) P-C4' energy: -32.661
flat angles C4'-P-C4' energy: -31.259
flat angles P-C4'-P energy: -28.643
tors. eta vs tors. theta energy: -30.991
Dist. restrs. and SS energy: 3.121 (S_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: 233
Temperature: 1.150000
Total energy: -464.278469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.278469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.118898 (E_RNA)
where:
Base-Base interactions energy: -314.482
where: short stacking energy: -138.711
Base-Backbone interact. energy: -0.366
local terms energy: -151.270929
where:
bonds (distance) C4'-P energy: -32.057
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -13.224
tors. eta vs tors. theta energy: -42.654
Dist. restrs. and SS energy: 1.840 (S_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: 233
Temperature: 1.200000
Total energy: -412.150921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.150921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.143926 (E_RNA)
where:
Base-Base interactions energy: -267.077
where: short stacking energy: -129.238
Base-Backbone interact. energy: -0.083
local terms energy: -146.984101
where:
bonds (distance) C4'-P energy: -19.642
bonds (distance) P-C4' energy: -29.616
flat angles C4'-P-C4' energy: -35.004
flat angles P-C4'-P energy: -24.963
tors. eta vs tors. theta energy: -37.759
Dist. restrs. and SS energy: 1.993 (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: 3
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -292.672587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.672587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.127419 (E_RNA)
where:
Base-Base interactions energy: -177.496
where: short stacking energy: -93.344
Base-Backbone interact. energy: 3.087
local terms energy: -120.718581
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -14.430
tors. eta vs tors. theta energy: -21.552
Dist. restrs. and SS energy: 2.455 (S_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: 233
Temperature: 1.300000
Total energy: -313.679125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.679125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.879698 (E_RNA)
where:
Base-Base interactions energy: -197.972
where: short stacking energy: -82.986
Base-Backbone interact. energy: -0.416
local terms energy: -121.491177
where:
bonds (distance) C4'-P energy: -30.598
bonds (distance) P-C4' energy: -29.784
flat angles C4'-P-C4' energy: -23.148
flat angles P-C4'-P energy: -20.799
tors. eta vs tors. theta energy: -17.162
Dist. restrs. and SS energy: 6.201 (S_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: 233
Temperature: 1.350000
Total energy: -288.243441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.243441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.407428 (E_RNA)
where:
Base-Base interactions energy: -168.153
where: short stacking energy: -82.752
Base-Backbone interact. energy: -0.740
local terms energy: -121.515158
where:
bonds (distance) C4'-P energy: -37.753
bonds (distance) P-C4' energy: -23.380
flat angles C4'-P-C4' energy: -24.279
flat angles P-C4'-P energy: -16.432
tors. eta vs tors. theta energy: -19.671
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -581.534131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.534131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.523137 (E_RNA)
where:
Base-Base interactions energy: -389.698
where: short stacking energy: -172.730
Base-Backbone interact. energy: -0.307
local terms energy: -194.617978
where:
bonds (distance) C4'-P energy: -30.438
bonds (distance) P-C4' energy: -38.329
flat angles C4'-P-C4' energy: -38.733
flat angles P-C4'-P energy: -30.736
tors. eta vs tors. theta energy: -56.382
Dist. restrs. and SS energy: 2.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -547.884686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.884686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.604536 (E_RNA)
where:
Base-Base interactions energy: -371.180
where: short stacking energy: -159.997
Base-Backbone interact. energy: -0.638
local terms energy: -177.786966
where:
bonds (distance) C4'-P energy: -33.318
bonds (distance) P-C4' energy: -36.124
flat angles C4'-P-C4' energy: -37.017
flat angles P-C4'-P energy: -25.841
tors. eta vs tors. theta energy: -45.488
Dist. restrs. and SS energy: 1.720 (S_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: 234
Temperature: 1.000000
Total energy: -530.851004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.851004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.775599 (E_RNA)
where:
Base-Base interactions energy: -368.875
where: short stacking energy: -159.774
Base-Backbone interact. energy: 0.735
local terms energy: -165.635598
where:
bonds (distance) C4'-P energy: -34.574
bonds (distance) P-C4' energy: -29.677
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 2.925 (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: 234
Temperature: 1.050000
Total energy: -543.640047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.640047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.927177 (E_RNA)
where:
Base-Base interactions energy: -363.929
where: short stacking energy: -157.598
Base-Backbone interact. energy: -0.279
local terms energy: -181.719324
where:
bonds (distance) C4'-P energy: -30.564
bonds (distance) P-C4' energy: -36.368
flat angles C4'-P-C4' energy: -37.426
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -54.061
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -497.770683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.770683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.017423 (E_RNA)
where:
Base-Base interactions energy: -321.799
where: short stacking energy: -138.673
Base-Backbone interact. energy: 0.540
local terms energy: -177.759040
where:
bonds (distance) C4'-P energy: -38.581
bonds (distance) P-C4' energy: -35.146
flat angles C4'-P-C4' energy: -32.758
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -49.937
Dist. restrs. and SS energy: 1.247 (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: 2
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -394.369747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.369747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.964777 (E_RNA)
where:
Base-Base interactions energy: -260.560
where: short stacking energy: -98.703
Base-Backbone interact. energy: -0.430
local terms energy: -135.975422
where:
bonds (distance) C4'-P energy: -27.314
bonds (distance) P-C4' energy: -32.324
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -18.294
tors. eta vs tors. theta energy: -25.051
Dist. restrs. and SS energy: 2.595 (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: 7
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -413.521420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.521420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.184681 (E_RNA)
where:
Base-Base interactions energy: -270.543
where: short stacking energy: -111.738
Base-Backbone interact. energy: -0.747
local terms energy: -144.894379
where:
bonds (distance) C4'-P energy: -29.979
bonds (distance) P-C4' energy: -30.077
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -27.652
Dist. restrs. and SS energy: 2.663 (S_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: 234
Temperature: 1.250000
Total energy: -281.844561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.844561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.260694 (E_RNA)
where:
Base-Base interactions energy: -158.720
where: short stacking energy: -74.281
Base-Backbone interact. energy: 3.104
local terms energy: -128.644259
where:
bonds (distance) C4'-P energy: -34.780
bonds (distance) P-C4' energy: -32.940
flat angles C4'-P-C4' energy: -28.323
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -11.746
Dist. restrs. and SS energy: 2.416 (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: 234
Temperature: 1.300000
Total energy: -331.770610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.770610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.695547 (E_RNA)
where:
Base-Base interactions energy: -217.011
where: short stacking energy: -95.877
Base-Backbone interact. energy: -0.533
local terms energy: -118.150984
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -23.834
flat angles P-C4'-P energy: -14.814
tors. eta vs tors. theta energy: -23.305
Dist. restrs. and SS energy: 3.925 (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: 4
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -292.344152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.344152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.815348 (E_RNA)
where:
Base-Base interactions energy: -174.394
where: short stacking energy: -76.802
Base-Backbone interact. energy: -0.439
local terms energy: -122.426210
where:
bonds (distance) C4'-P energy: -30.336
bonds (distance) P-C4' energy: -33.976
flat angles C4'-P-C4' energy: -26.180
flat angles P-C4'-P energy: -17.298
tors. eta vs tors. theta energy: -14.636
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -578.215541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.215541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.218797 (E_RNA)
where:
Base-Base interactions energy: -400.653
where: short stacking energy: -179.470
Base-Backbone interact. energy: -0.125
local terms energy: -179.441122
where:
bonds (distance) C4'-P energy: -30.905
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -37.858
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -58.116
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -552.659988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.659988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.255769 (E_RNA)
where:
Base-Base interactions energy: -383.886
where: short stacking energy: -163.853
Base-Backbone interact. energy: -1.011
local terms energy: -170.733769
where:
bonds (distance) C4'-P energy: -34.089
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -37.445
flat angles P-C4'-P energy: -25.422
tors. eta vs tors. theta energy: -45.546
Dist. restrs. and SS energy: 2.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -547.143950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.143950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.453226 (E_RNA)
where:
Base-Base interactions energy: -376.228
where: short stacking energy: -157.796
Base-Backbone interact. energy: 0.824
local terms energy: -174.048553
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -39.271
flat angles C4'-P-C4' energy: -32.597
flat angles P-C4'-P energy: -25.494
tors. eta vs tors. theta energy: -47.985
Dist. restrs. and SS energy: 2.309 (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: 9
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -517.890291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.890291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.510354 (E_RNA)
where:
Base-Base interactions energy: -347.435
where: short stacking energy: -156.017
Base-Backbone interact. energy: -0.188
local terms energy: -173.887785
where:
bonds (distance) C4'-P energy: -35.384
bonds (distance) P-C4' energy: -30.997
flat angles C4'-P-C4' energy: -34.253
flat angles P-C4'-P energy: -24.598
tors. eta vs tors. theta energy: -48.655
Dist. restrs. and SS energy: 3.620 (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: 10
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -476.712004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.712004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.561305 (E_RNA)
where:
Base-Base interactions energy: -332.787
where: short stacking energy: -142.821
Base-Backbone interact. energy: 2.896
local terms energy: -150.624986
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -37.143
flat angles P-C4'-P energy: -18.348
tors. eta vs tors. theta energy: -41.722
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -418.315072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.315072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.245442 (E_RNA)
where:
Base-Base interactions energy: -262.209
where: short stacking energy: -129.960
Base-Backbone interact. energy: -0.296
local terms energy: -157.739796
where:
bonds (distance) C4'-P energy: -30.940
bonds (distance) P-C4' energy: -33.844
flat angles C4'-P-C4' energy: -39.501
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -32.769
Dist. restrs. and SS energy: 1.930 (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: 2
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -384.221326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.221326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.893009 (E_RNA)
where:
Base-Base interactions energy: -261.700
where: short stacking energy: -96.475
Base-Backbone interact. energy: -0.484
local terms energy: -128.708823
where:
bonds (distance) C4'-P energy: -27.587
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -29.688
flat angles P-C4'-P energy: -19.543
tors. eta vs tors. theta energy: -21.726
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: 5
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -307.093837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.093837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.387063 (E_RNA)
where:
Base-Base interactions energy: -198.238
where: short stacking energy: -91.033
Base-Backbone interact. energy: -0.049
local terms energy: -116.314088
where:
bonds (distance) C4'-P energy: -34.081
bonds (distance) P-C4' energy: -20.682
flat angles C4'-P-C4' energy: -25.580
flat angles P-C4'-P energy: -18.588
tors. eta vs tors. theta energy: -17.384
Dist. restrs. and SS energy: 7.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -289.653201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.653201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.703360 (E_RNA)
where:
Base-Base interactions energy: -167.078
where: short stacking energy: -85.186
Base-Backbone interact. energy: -0.484
local terms energy: -124.141014
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -33.914
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -20.438
tors. eta vs tors. theta energy: -12.315
Dist. restrs. and SS energy: 2.050 (S_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: 235
Temperature: 1.350000
Total energy: -287.665848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.665848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.491588 (E_RNA)
where:
Base-Base interactions energy: -181.912
where: short stacking energy: -78.082
Base-Backbone interact. energy: 0.090
local terms energy: -107.669504
where:
bonds (distance) C4'-P energy: -27.157
bonds (distance) P-C4' energy: -25.024
flat angles C4'-P-C4' energy: -26.672
flat angles P-C4'-P energy: -15.743
tors. eta vs tors. theta energy: -13.074
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -577.743992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.743992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.338543 (E_RNA)
where:
Base-Base interactions energy: -397.080
where: short stacking energy: -177.921
Base-Backbone interact. energy: -0.038
local terms energy: -186.770696
where:
bonds (distance) C4'-P energy: -31.315
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -40.204
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -61.184
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.550 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -575.482933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.482933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.996267 (E_RNA)
where:
Base-Base interactions energy: -411.866
where: short stacking energy: -173.557
Base-Backbone interact. energy: -0.103
local terms energy: -167.027088
where:
bonds (distance) C4'-P energy: -27.082
bonds (distance) P-C4' energy: -37.002
flat angles C4'-P-C4' energy: -26.575
flat angles P-C4'-P energy: -23.096
tors. eta vs tors. theta energy: -53.272
Dist. restrs. and SS energy: 3.513 (S_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: 236
Temperature: 1.000000
Total energy: -540.163198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.163198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.318747 (E_RNA)
where:
Base-Base interactions energy: -364.747
where: short stacking energy: -166.426
Base-Backbone interact. energy: -0.264
local terms energy: -179.259659
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -35.841
flat angles C4'-P-C4' energy: -36.566
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -53.517
Dist. restrs. and SS energy: 3.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -546.429087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.429087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.670354 (E_RNA)
where:
Base-Base interactions energy: -377.933
where: short stacking energy: -173.586
Base-Backbone interact. energy: -0.319
local terms energy: -170.417617
where:
bonds (distance) C4'-P energy: -33.407
bonds (distance) P-C4' energy: -26.019
flat angles C4'-P-C4' energy: -37.029
flat angles P-C4'-P energy: -21.341
tors. eta vs tors. theta energy: -52.622
Dist. restrs. and SS energy: 2.241 (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: 10
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -481.175350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.175350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.612090 (E_RNA)
where:
Base-Base interactions energy: -320.428
where: short stacking energy: -138.769
Base-Backbone interact. energy: 4.407
local terms energy: -167.161601
where:
bonds (distance) C4'-P energy: -28.114
bonds (distance) P-C4' energy: -33.271
flat angles C4'-P-C4' energy: -37.174
flat angles P-C4'-P energy: -25.239
tors. eta vs tors. theta energy: -43.363
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -430.129917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.129917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.127096 (E_RNA)
where:
Base-Base interactions energy: -292.229
where: short stacking energy: -137.956
Base-Backbone interact. energy: -0.515
local terms energy: -139.383395
where:
bonds (distance) C4'-P energy: -27.722
bonds (distance) P-C4' energy: -29.458
flat angles C4'-P-C4' energy: -33.337
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -29.517
Dist. restrs. and SS energy: 1.997 (S_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: 236
Temperature: 1.200000
Total energy: -390.431816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.431816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.274386 (E_RNA)
where:
Base-Base interactions energy: -256.993
where: short stacking energy: -113.474
Base-Backbone interact. energy: 1.307
local terms energy: -137.588141
where:
bonds (distance) C4'-P energy: -27.926
bonds (distance) P-C4' energy: -33.651
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -20.043
tors. eta vs tors. theta energy: -25.959
Dist. restrs. and SS energy: 2.843 (S_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: 236
Temperature: 1.250000
Total energy: -320.882207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.882207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.039745 (E_RNA)
where:
Base-Base interactions energy: -196.942
where: short stacking energy: -93.106
Base-Backbone interact. energy: -0.055
local terms energy: -129.042751
where:
bonds (distance) C4'-P energy: -21.863
bonds (distance) P-C4' energy: -35.169
flat angles C4'-P-C4' energy: -23.135
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -25.407
Dist. restrs. and SS energy: 5.158 (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: 3
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -290.594114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.594114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.638483 (E_RNA)
where:
Base-Base interactions energy: -177.910
where: short stacking energy: -81.438
Base-Backbone interact. energy: -0.130
local terms energy: -115.598806
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -26.169
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -15.485
Dist. restrs. and SS energy: 3.044 (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: 4
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -277.042481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.042481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.040704 (E_RNA)
where:
Base-Base interactions energy: -167.664
where: short stacking energy: -81.915
Base-Backbone interact. energy: -0.295
local terms energy: -112.081257
where:
bonds (distance) C4'-P energy: -20.378
bonds (distance) P-C4' energy: -33.871
flat angles C4'-P-C4' energy: -22.681
flat angles P-C4'-P energy: -18.477
tors. eta vs tors. theta energy: -16.674
Dist. restrs. and SS energy: 2.998 (S_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: 237
Temperature: 0.900000
Total energy: -578.734723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.734723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.100383 (E_RNA)
where:
Base-Base interactions energy: -403.778
where: short stacking energy: -171.780
Base-Backbone interact. energy: -0.003
local terms energy: -179.504290
where:
bonds (distance) C4'-P energy: -31.495
bonds (distance) P-C4' energy: -36.394
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -27.595
tors. eta vs tors. theta energy: -51.969
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -570.378813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.378813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.693885 (E_RNA)
where:
Base-Base interactions energy: -395.119
where: short stacking energy: -175.572
Base-Backbone interact. energy: -0.016
local terms energy: -178.558973
where:
bonds (distance) C4'-P energy: -29.625
bonds (distance) P-C4' energy: -34.385
flat angles C4'-P-C4' energy: -37.189
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -53.697
Dist. restrs. and SS energy: 3.315 (S_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: 237
Temperature: 1.000000
Total energy: -543.790987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.790987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.111701 (E_RNA)
where:
Base-Base interactions energy: -366.110
where: short stacking energy: -155.872
Base-Backbone interact. energy: -0.691
local terms energy: -179.311173
where:
bonds (distance) C4'-P energy: -30.196
bonds (distance) P-C4' energy: -33.816
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -29.242
tors. eta vs tors. theta energy: -53.048
Dist. restrs. and SS energy: 2.321 (S_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: 237
Temperature: 1.050000
Total energy: -528.578419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.578419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.057126 (E_RNA)
where:
Base-Base interactions energy: -360.675
where: short stacking energy: -160.634
Base-Backbone interact. energy: -1.204
local terms energy: -169.178342
where:
bonds (distance) C4'-P energy: -29.719
bonds (distance) P-C4' energy: -35.850
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -52.659
Dist. restrs. and SS energy: 2.479 (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: 10
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -467.445818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.445818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.285811 (E_RNA)
where:
Base-Base interactions energy: -321.413
where: short stacking energy: -135.285
Base-Backbone interact. energy: -0.434
local terms energy: -148.482291
where:
bonds (distance) C4'-P energy: -29.974
bonds (distance) P-C4' energy: -27.719
flat angles C4'-P-C4' energy: -33.417
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -37.738
Dist. restrs. and SS energy: 2.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -353.879851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.879851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.543753 (E_RNA)
where:
Base-Base interactions energy: -229.620
where: short stacking energy: -88.428
Base-Backbone interact. energy: -0.961
local terms energy: -125.962597
where:
bonds (distance) C4'-P energy: -29.958
bonds (distance) P-C4' energy: -25.950
flat angles C4'-P-C4' energy: -27.861
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -18.880
Dist. restrs. and SS energy: 2.664 (S_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: 237
Temperature: 1.200000
Total energy: -422.273601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.273601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.088398 (E_RNA)
where:
Base-Base interactions energy: -287.322
where: short stacking energy: -123.913
Base-Backbone interact. energy: 1.051
local terms energy: -137.817471
where:
bonds (distance) C4'-P energy: -29.010
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -26.997
flat angles P-C4'-P energy: -18.107
tors. eta vs tors. theta energy: -34.760
Dist. restrs. and SS energy: 1.815 (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: 5
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -332.815803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.815803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.714680 (E_RNA)
where:
Base-Base interactions energy: -216.374
where: short stacking energy: -91.018
Base-Backbone interact. energy: 1.084
local terms energy: -119.424748
where:
bonds (distance) C4'-P energy: -28.199
bonds (distance) P-C4' energy: -25.288
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -15.573
Dist. restrs. and SS energy: 1.899 (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: 3
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -288.282557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.282557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.969083 (E_RNA)
where:
Base-Base interactions energy: -168.440
where: short stacking energy: -83.867
Base-Backbone interact. energy: -0.570
local terms energy: -120.958719
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -27.308
flat angles C4'-P-C4' energy: -28.499
flat angles P-C4'-P energy: -25.184
tors. eta vs tors. theta energy: -14.162
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -291.631679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.631679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.603469 (E_RNA)
where:
Base-Base interactions energy: -183.274
where: short stacking energy: -85.260
Base-Backbone interact. energy: -1.041
local terms energy: -109.582313
where:
bonds (distance) C4'-P energy: -32.286
bonds (distance) P-C4' energy: -28.474
flat angles C4'-P-C4' energy: -20.091
flat angles P-C4'-P energy: -17.138
tors. eta vs tors. theta energy: -11.594
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -584.038626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.038626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.528687 (E_RNA)
where:
Base-Base interactions energy: -401.332
where: short stacking energy: -173.341
Base-Backbone interact. energy: -0.079
local terms energy: -184.117499
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -35.085
flat angles C4'-P-C4' energy: -38.991
flat angles P-C4'-P energy: -30.022
tors. eta vs tors. theta energy: -56.596
Dist. restrs. and SS energy: 1.490 (S_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: 238
Temperature: 0.950000
Total energy: -558.582312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.582312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.885105 (E_RNA)
where:
Base-Base interactions energy: -393.781
where: short stacking energy: -167.464
Base-Backbone interact. energy: -0.667
local terms energy: -166.436952
where:
bonds (distance) C4'-P energy: -35.972
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -34.489
flat angles P-C4'-P energy: -20.657
tors. eta vs tors. theta energy: -46.528
Dist. restrs. and SS energy: 2.303 (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: 9
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -547.305953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.305953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.446080 (E_RNA)
where:
Base-Base interactions energy: -366.082
where: short stacking energy: -160.537
Base-Backbone interact. energy: -0.405
local terms energy: -181.959152
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -28.293
flat angles C4'-P-C4' energy: -41.291
flat angles P-C4'-P energy: -27.536
tors. eta vs tors. theta energy: -53.565
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -545.445453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.445453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.890629 (E_RNA)
where:
Base-Base interactions energy: -375.361
where: short stacking energy: -169.498
Base-Backbone interact. energy: -0.365
local terms energy: -172.164768
where:
bonds (distance) C4'-P energy: -29.700
bonds (distance) P-C4' energy: -29.347
flat angles C4'-P-C4' energy: -38.384
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -53.448
Dist. restrs. and SS energy: 2.445 (S_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: -500.631089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.631089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.510897 (E_RNA)
where:
Base-Base interactions energy: -330.166
where: short stacking energy: -146.255
Base-Backbone interact. energy: -0.384
local terms energy: -172.960927
where:
bonds (distance) C4'-P energy: -33.165
bonds (distance) P-C4' energy: -27.571
flat angles C4'-P-C4' energy: -39.815
flat angles P-C4'-P energy: -28.503
tors. eta vs tors. theta energy: -43.907
Dist. restrs. and SS energy: 2.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -367.185145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.185145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.120290 (E_RNA)
where:
Base-Base interactions energy: -241.390
where: short stacking energy: -89.841
Base-Backbone interact. energy: -0.203
local terms energy: -128.526757
where:
bonds (distance) C4'-P energy: -37.554
bonds (distance) P-C4' energy: -33.891
flat angles C4'-P-C4' energy: -26.426
flat angles P-C4'-P energy: -7.633
tors. eta vs tors. theta energy: -23.022
Dist. restrs. and SS energy: 2.935 (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: 7
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -414.794208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.794208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.829563 (E_RNA)
where:
Base-Base interactions energy: -283.937
where: short stacking energy: -116.953
Base-Backbone interact. energy: -0.257
local terms energy: -132.635679
where:
bonds (distance) C4'-P energy: -28.836
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -23.094
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -358.222138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.222138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.552105 (E_RNA)
where:
Base-Base interactions energy: -237.855
where: short stacking energy: -108.503
Base-Backbone interact. energy: 0.136
local terms energy: -122.832971
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -30.846
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -22.974
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -292.891066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.891066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.435337 (E_RNA)
where:
Base-Base interactions energy: -174.559
where: short stacking energy: -88.299
Base-Backbone interact. energy: -0.241
local terms energy: -119.635598
where:
bonds (distance) C4'-P energy: -32.015
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -25.128
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -15.888
Dist. restrs. and SS energy: 1.544 (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: 3
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -259.875706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.875706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.133154 (E_RNA)
where:
Base-Base interactions energy: -150.300
where: short stacking energy: -72.552
Base-Backbone interact. energy: -0.488
local terms energy: -113.345106
where:
bonds (distance) C4'-P energy: -28.849
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -31.096
flat angles P-C4'-P energy: -11.903
tors. eta vs tors. theta energy: -11.265
Dist. restrs. and SS energy: 4.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -576.993052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.993052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.492540 (E_RNA)
where:
Base-Base interactions energy: -387.618
where: short stacking energy: -179.558
Base-Backbone interact. energy: -0.120
local terms energy: -193.243467
where:
bonds (distance) C4'-P energy: -32.998
bonds (distance) P-C4' energy: -35.474
flat angles C4'-P-C4' energy: -38.970
flat angles P-C4'-P energy: -26.623
tors. eta vs tors. theta energy: -59.180
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.489 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -555.814662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.814662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.201752 (E_RNA)
where:
Base-Base interactions energy: -369.490
where: short stacking energy: -164.531
Base-Backbone interact. energy: -0.741
local terms energy: -186.970284
where:
bonds (distance) C4'-P energy: -34.284
bonds (distance) P-C4' energy: -34.488
flat angles C4'-P-C4' energy: -36.255
flat angles P-C4'-P energy: -28.580
tors. eta vs tors. theta energy: -53.363
Dist. restrs. and SS energy: 1.387 (S_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: 239
Temperature: 1.000000
Total energy: -567.715988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.715988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.823433 (E_RNA)
where:
Base-Base interactions energy: -390.754
where: short stacking energy: -173.363
Base-Backbone interact. energy: -0.679
local terms energy: -179.408241
where:
bonds (distance) C4'-P energy: -34.962
bonds (distance) P-C4' energy: -31.222
flat angles C4'-P-C4' energy: -31.246
flat angles P-C4'-P energy: -29.088
tors. eta vs tors. theta energy: -52.890
Dist. restrs. and SS energy: 3.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -508.682360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.682360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.766320 (E_RNA)
where:
Base-Base interactions energy: -346.934
where: short stacking energy: -154.640
Base-Backbone interact. energy: -0.320
local terms energy: -164.897032
where:
bonds (distance) C4'-P energy: -27.999
bonds (distance) P-C4' energy: -35.849
flat angles C4'-P-C4' energy: -33.923
flat angles P-C4'-P energy: -21.925
tors. eta vs tors. theta energy: -45.202
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -536.602774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.602774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.834490 (E_RNA)
where:
Base-Base interactions energy: -364.326
where: short stacking energy: -149.475
Base-Backbone interact. energy: -0.081
local terms energy: -175.228898
where:
bonds (distance) C4'-P energy: -30.828
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -38.556
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -51.478
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -446.391990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.391990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.718710 (E_RNA)
where:
Base-Base interactions energy: -293.918
where: short stacking energy: -137.251
Base-Backbone interact. energy: -0.345
local terms energy: -154.455551
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -35.410
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -18.732
tors. eta vs tors. theta energy: -43.163
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -354.153755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.153755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.534803 (E_RNA)
where:
Base-Base interactions energy: -225.063
where: short stacking energy: -83.722
Base-Backbone interact. energy: -1.559
local terms energy: -130.912808
where:
bonds (distance) C4'-P energy: -34.291
bonds (distance) P-C4' energy: -31.154
flat angles C4'-P-C4' energy: -27.609
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -17.984
Dist. restrs. and SS energy: 3.381 (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: 5
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -341.567403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.567403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.348298 (E_RNA)
where:
Base-Base interactions energy: -218.730
where: short stacking energy: -101.509
Base-Backbone interact. energy: 0.410
local terms energy: -126.497337
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -34.213
flat angles C4'-P-C4' energy: -29.043
flat angles P-C4'-P energy: -16.011
tors. eta vs tors. theta energy: -23.573
Dist. restrs. and SS energy: 2.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -300.066776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.066776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.378730 (E_RNA)
where:
Base-Base interactions energy: -171.693
where: short stacking energy: -93.055
Base-Backbone interact. energy: -0.143
local terms energy: -130.542874
where:
bonds (distance) C4'-P energy: -33.646
bonds (distance) P-C4' energy: -30.863
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -11.240
tors. eta vs tors. theta energy: -24.544
Dist. restrs. and SS energy: 2.312 (S_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: 239
Temperature: 1.350000
Total energy: -260.011379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.011379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.063788 (E_RNA)
where:
Base-Base interactions energy: -140.597
where: short stacking energy: -72.576
Base-Backbone interact. energy: -0.254
local terms energy: -120.211974
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -33.598
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -11.990
tors. eta vs tors. theta energy: -19.347
Dist. restrs. and SS energy: 1.052 (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: 1
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -581.339909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.339909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.362437 (E_RNA)
where:
Base-Base interactions energy: -403.053
where: short stacking energy: -184.022
Base-Backbone interact. energy: -0.013
local terms energy: -181.531011
where:
bonds (distance) C4'-P energy: -26.418
bonds (distance) P-C4' energy: -33.971
flat angles C4'-P-C4' energy: -36.273
flat angles P-C4'-P energy: -28.739
tors. eta vs tors. theta energy: -56.129
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -551.876701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.876701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.081157 (E_RNA)
where:
Base-Base interactions energy: -364.151
where: short stacking energy: -164.347
Base-Backbone interact. energy: -0.012
local terms energy: -191.603070
where:
bonds (distance) C4'-P energy: -33.936
bonds (distance) P-C4' energy: -37.728
flat angles C4'-P-C4' energy: -35.722
flat angles P-C4'-P energy: -30.877
tors. eta vs tors. theta energy: -53.340
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -541.143251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.143251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.998183 (E_RNA)
where:
Base-Base interactions energy: -359.984
where: short stacking energy: -173.519
Base-Backbone interact. energy: 1.142
local terms energy: -186.332718
where:
bonds (distance) C4'-P energy: -33.407
bonds (distance) P-C4' energy: -36.431
flat angles C4'-P-C4' energy: -38.396
flat angles P-C4'-P energy: -28.453
tors. eta vs tors. theta energy: -49.646
Dist. restrs. and SS energy: 2.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -498.890070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.890070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.028264 (E_RNA)
where:
Base-Base interactions energy: -323.705
where: short stacking energy: -135.192
Base-Backbone interact. energy: -0.742
local terms energy: -176.582000
where:
bonds (distance) C4'-P energy: -31.839
bonds (distance) P-C4' energy: -36.809
flat angles C4'-P-C4' energy: -36.254
flat angles P-C4'-P energy: -25.895
tors. eta vs tors. theta energy: -45.784
Dist. restrs. and SS energy: 2.138 (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: 240
Temperature: 1.100000
Total energy: -515.721065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.721065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.896394 (E_RNA)
where:
Base-Base interactions energy: -349.248
where: short stacking energy: -157.687
Base-Backbone interact. energy: -0.138
local terms energy: -169.509956
where:
bonds (distance) C4'-P energy: -24.542
bonds (distance) P-C4' energy: -29.058
flat angles C4'-P-C4' energy: -34.488
flat angles P-C4'-P energy: -28.529
tors. eta vs tors. theta energy: -52.892
Dist. restrs. and SS energy: 3.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -461.417165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.417165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.137695 (E_RNA)
where:
Base-Base interactions energy: -294.662
where: short stacking energy: -137.786
Base-Backbone interact. energy: -2.531
local terms energy: -165.944901
where:
bonds (distance) C4'-P energy: -37.129
bonds (distance) P-C4' energy: -33.347
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -18.211
tors. eta vs tors. theta energy: -44.415
Dist. restrs. and SS energy: 1.721 (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: 5
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -367.827289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.827289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.092548 (E_RNA)
where:
Base-Base interactions energy: -238.630
where: short stacking energy: -102.328
Base-Backbone interact. energy: 2.409
local terms energy: -133.871548
where:
bonds (distance) C4'-P energy: -34.601
bonds (distance) P-C4' energy: -24.149
flat angles C4'-P-C4' energy: -29.143
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -26.918
Dist. restrs. and SS energy: 2.265 (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: 2
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -362.227698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.227698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.665740 (E_RNA)
where:
Base-Base interactions energy: -237.168
where: short stacking energy: -104.570
Base-Backbone interact. energy: -0.257
local terms energy: -128.240951
where:
bonds (distance) C4'-P energy: -22.975
bonds (distance) P-C4' energy: -31.946
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -21.583
Dist. restrs. and SS energy: 3.438 (S_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: 240
Temperature: 1.300000
Total energy: -260.948197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.948197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.751104 (E_RNA)
where:
Base-Base interactions energy: -156.220
where: short stacking energy: -75.310
Base-Backbone interact. energy: -0.440
local terms energy: -108.840144
where:
bonds (distance) C4'-P energy: -24.017
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -26.849
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -10.010
Dist. restrs. and SS energy: 3.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -286.746923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.746923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.919586 (E_RNA)
where:
Base-Base interactions energy: -168.278
where: short stacking energy: -75.894
Base-Backbone interact. energy: 0.103
local terms energy: -120.745255
where:
bonds (distance) C4'-P energy: -27.780
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -16.991
tors. eta vs tors. theta energy: -13.344
Dist. restrs. and SS energy: 2.173 (S_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: 241
Temperature: 0.900000
Total energy: -594.578601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.578601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.185477 (E_RNA)
where:
Base-Base interactions energy: -404.766
where: short stacking energy: -174.093
Base-Backbone interact. energy: -0.409
local terms energy: -191.011007
where:
bonds (distance) C4'-P energy: -32.338
bonds (distance) P-C4' energy: -33.264
flat angles C4'-P-C4' energy: -39.895
flat angles P-C4'-P energy: -29.869
tors. eta vs tors. theta energy: -55.646
Dist. restrs. and SS energy: 1.607 (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: 9
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -551.297405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.297405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.252799 (E_RNA)
where:
Base-Base interactions energy: -376.057
where: short stacking energy: -165.200
Base-Backbone interact. energy: -0.187
local terms energy: -177.008913
where:
bonds (distance) C4'-P energy: -22.797
bonds (distance) P-C4' energy: -37.323
flat angles C4'-P-C4' energy: -38.640
flat angles P-C4'-P energy: -21.586
tors. eta vs tors. theta energy: -56.662
Dist. restrs. and SS energy: 1.955 (S_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: 241
Temperature: 1.000000
Total energy: -560.780955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.780955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.461631 (E_RNA)
where:
Base-Base interactions energy: -388.756
where: short stacking energy: -161.432
Base-Backbone interact. energy: -0.057
local terms energy: -175.837296
where:
bonds (distance) C4'-P energy: -26.050
bonds (distance) P-C4' energy: -39.145
flat angles C4'-P-C4' energy: -32.388
flat angles P-C4'-P energy: -26.221
tors. eta vs tors. theta energy: -52.033
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -519.231304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.231304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.672201 (E_RNA)
where:
Base-Base interactions energy: -348.089
where: short stacking energy: -154.096
Base-Backbone interact. energy: -0.930
local terms energy: -171.652799
where:
bonds (distance) C4'-P energy: -28.020
bonds (distance) P-C4' energy: -31.127
flat angles C4'-P-C4' energy: -35.257
flat angles P-C4'-P energy: -26.681
tors. eta vs tors. theta energy: -50.567
Dist. restrs. and SS energy: 1.441 (S_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: 241
Temperature: 1.100000
Total energy: -480.766079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.766079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.355547 (E_RNA)
where:
Base-Base interactions energy: -322.405
where: short stacking energy: -132.749
Base-Backbone interact. energy: -0.583
local terms energy: -160.368007
where:
bonds (distance) C4'-P energy: -29.768
bonds (distance) P-C4' energy: -32.526
flat angles C4'-P-C4' energy: -34.648
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -39.678
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -361.700421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.700421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.874767 (E_RNA)
where:
Base-Base interactions energy: -221.029
where: short stacking energy: -101.757
Base-Backbone interact. energy: -0.187
local terms energy: -143.649333
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -36.980
flat angles C4'-P-C4' energy: -29.030
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -26.090
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -444.368652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.368652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.005889 (E_RNA)
where:
Base-Base interactions energy: -275.259
where: short stacking energy: -129.624
Base-Backbone interact. energy: -0.093
local terms energy: -170.654354
where:
bonds (distance) C4'-P energy: -34.448
bonds (distance) P-C4' energy: -27.499
flat angles C4'-P-C4' energy: -37.459
flat angles P-C4'-P energy: -29.781
tors. eta vs tors. theta energy: -41.467
Dist. restrs. and SS energy: 1.637 (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: 2
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -388.069539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.069539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.642642 (E_RNA)
where:
Base-Base interactions energy: -257.651
where: short stacking energy: -115.482
Base-Backbone interact. energy: -0.505
local terms energy: -132.813390
where:
bonds (distance) C4'-P energy: -28.670
bonds (distance) P-C4' energy: -33.750
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -10.626
tors. eta vs tors. theta energy: -30.188
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -305.185543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.185543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.346935 (E_RNA)
where:
Base-Base interactions energy: -190.862
where: short stacking energy: -80.910
Base-Backbone interact. energy: -0.723
local terms energy: -115.761977
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -29.753
flat angles C4'-P-C4' energy: -23.928
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -15.357
Dist. restrs. and SS energy: 2.161 (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: 4
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -319.909293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.909293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.788309 (E_RNA)
where:
Base-Base interactions energy: -196.962
where: short stacking energy: -95.073
Base-Backbone interact. energy: -1.246
local terms energy: -124.580563
where:
bonds (distance) C4'-P energy: -32.784
bonds (distance) P-C4' energy: -14.784
flat angles C4'-P-C4' energy: -27.289
flat angles P-C4'-P energy: -25.015
tors. eta vs tors. theta energy: -24.708
Dist. restrs. and SS energy: 2.879 (S_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: 242
Temperature: 0.900000
Total energy: -589.975788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.975788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.234839 (E_RNA)
where:
Base-Base interactions energy: -404.894
where: short stacking energy: -183.557
Base-Backbone interact. energy: -0.017
local terms energy: -187.323595
where:
bonds (distance) C4'-P energy: -36.493
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -37.185
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -60.376
Dist. restrs. and SS energy: 2.259 (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: 9
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -554.220435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.220435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.294099 (E_RNA)
where:
Base-Base interactions energy: -376.441
where: short stacking energy: -154.061
Base-Backbone interact. energy: -0.179
local terms energy: -179.674314
where:
bonds (distance) C4'-P energy: -31.638
bonds (distance) P-C4' energy: -34.925
flat angles C4'-P-C4' energy: -36.144
flat angles P-C4'-P energy: -26.009
tors. eta vs tors. theta energy: -50.957
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -541.963607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.963607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.354709 (E_RNA)
where:
Base-Base interactions energy: -386.898
where: short stacking energy: -175.347
Base-Backbone interact. energy: -0.299
local terms energy: -157.947515
where:
bonds (distance) C4'-P energy: -16.011
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -33.473
flat angles P-C4'-P energy: -23.968
tors. eta vs tors. theta energy: -54.490
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -518.523741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.523741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.079501 (E_RNA)
where:
Base-Base interactions energy: -356.636
where: short stacking energy: -142.837
Base-Backbone interact. energy: -0.185
local terms energy: -163.257828
where:
bonds (distance) C4'-P energy: -34.367
bonds (distance) P-C4' energy: -37.563
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -15.925
tors. eta vs tors. theta energy: -45.699
Dist. restrs. and SS energy: 1.556 (S_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: -497.251363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.251363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.666672 (E_RNA)
where:
Base-Base interactions energy: -331.601
where: short stacking energy: -143.414
Base-Backbone interact. energy: -0.266
local terms energy: -167.799466
where:
bonds (distance) C4'-P energy: -22.169
bonds (distance) P-C4' energy: -32.394
flat angles C4'-P-C4' energy: -37.763
flat angles P-C4'-P energy: -24.971
tors. eta vs tors. theta energy: -50.503
Dist. restrs. and SS energy: 2.415 (S_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: 242
Temperature: 1.150000
Total energy: -417.850116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.850116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.987074 (E_RNA)
where:
Base-Base interactions energy: -283.755
where: short stacking energy: -116.903
Base-Backbone interact. energy: -0.488
local terms energy: -134.744282
where:
bonds (distance) C4'-P energy: -31.128
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -17.855
tors. eta vs tors. theta energy: -27.006
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -429.074661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.074661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.051002 (E_RNA)
where:
Base-Base interactions energy: -291.986
where: short stacking energy: -133.936
Base-Backbone interact. energy: -0.894
local terms energy: -138.170745
where:
bonds (distance) C4'-P energy: -22.426
bonds (distance) P-C4' energy: -25.715
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -39.473
Dist. restrs. and SS energy: 1.976 (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: 2
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -364.521477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.521477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.410596 (E_RNA)
where:
Base-Base interactions energy: -237.339
where: short stacking energy: -101.004
Base-Backbone interact. energy: -0.764
local terms energy: -128.307784
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -13.909
tors. eta vs tors. theta energy: -25.005
Dist. restrs. and SS energy: 1.889 (S_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: 242
Temperature: 1.300000
Total energy: -298.413124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.413124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.579180 (E_RNA)
where:
Base-Base interactions energy: -174.151
where: short stacking energy: -94.014
Base-Backbone interact. energy: -0.028
local terms energy: -126.400037
where:
bonds (distance) C4'-P energy: -35.166
bonds (distance) P-C4' energy: -27.910
flat angles C4'-P-C4' energy: -33.837
flat angles P-C4'-P energy: -11.531
tors. eta vs tors. theta energy: -17.956
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -327.446516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.446516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.709031 (E_RNA)
where:
Base-Base interactions energy: -205.513
where: short stacking energy: -100.584
Base-Backbone interact. energy: -0.454
local terms energy: -123.742428
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -14.615
tors. eta vs tors. theta energy: -22.906
Dist. restrs. and SS energy: 2.263 (S_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: 243
Temperature: 0.900000
Total energy: -585.537705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.537705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.340223 (E_RNA)
where:
Base-Base interactions energy: -395.220
where: short stacking energy: -171.549
Base-Backbone interact. energy: -0.184
local terms energy: -192.938044
where:
bonds (distance) C4'-P energy: -35.628
bonds (distance) P-C4' energy: -32.801
flat angles C4'-P-C4' energy: -38.794
flat angles P-C4'-P energy: -27.178
tors. eta vs tors. theta energy: -58.537
Dist. restrs. and SS energy: 2.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -568.934890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.934890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.620445 (E_RNA)
where:
Base-Base interactions energy: -383.123
where: short stacking energy: -169.710
Base-Backbone interact. energy: -1.445
local terms energy: -188.438100
where:
bonds (distance) C4'-P energy: -37.148
bonds (distance) P-C4' energy: -35.568
flat angles C4'-P-C4' energy: -37.759
flat angles P-C4'-P energy: -26.513
tors. eta vs tors. theta energy: -51.450
Dist. restrs. and SS energy: 3.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -558.691733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.691733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.962942 (E_RNA)
where:
Base-Base interactions energy: -381.806
where: short stacking energy: -175.798
Base-Backbone interact. energy: -0.333
local terms energy: -177.823873
where:
bonds (distance) C4'-P energy: -30.668
bonds (distance) P-C4' energy: -32.360
flat angles C4'-P-C4' energy: -34.988
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -57.023
Dist. restrs. and SS energy: 1.271 (S_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: 243
Temperature: 1.050000
Total energy: -508.484627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.484627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.431762 (E_RNA)
where:
Base-Base interactions energy: -339.275
where: short stacking energy: -157.430
Base-Backbone interact. energy: -1.120
local terms energy: -170.037281
where:
bonds (distance) C4'-P energy: -25.797
bonds (distance) P-C4' energy: -35.262
flat angles C4'-P-C4' energy: -34.850
flat angles P-C4'-P energy: -21.136
tors. eta vs tors. theta energy: -52.992
Dist. restrs. and SS energy: 1.947 (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: 243
Temperature: 1.100000
Total energy: -472.136249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.136249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.263972 (E_RNA)
where:
Base-Base interactions energy: -321.969
where: short stacking energy: -134.779
Base-Backbone interact. energy: -0.494
local terms energy: -152.801547
where:
bonds (distance) C4'-P energy: -29.073
bonds (distance) P-C4' energy: -32.256
flat angles C4'-P-C4' energy: -34.146
flat angles P-C4'-P energy: -16.676
tors. eta vs tors. theta energy: -40.651
Dist. restrs. and SS energy: 3.128 (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: 7
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -435.393922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.393922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.964500 (E_RNA)
where:
Base-Base interactions energy: -281.980
where: short stacking energy: -118.606
Base-Backbone interact. energy: -0.080
local terms energy: -155.904662
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -36.407
flat angles P-C4'-P energy: -25.252
tors. eta vs tors. theta energy: -39.370
Dist. restrs. and SS energy: 2.571 (S_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: 243
Temperature: 1.200000
Total energy: -405.906614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.906614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.488742 (E_RNA)
where:
Base-Base interactions energy: -268.358
where: short stacking energy: -129.084
Base-Backbone interact. energy: -0.759
local terms energy: -138.371247
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -35.115
flat angles C4'-P-C4' energy: -32.407
flat angles P-C4'-P energy: -14.027
tors. eta vs tors. theta energy: -31.606
Dist. restrs. and SS energy: 1.582 (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: 2
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -409.408068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.408068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.486167 (E_RNA)
where:
Base-Base interactions energy: -268.831
where: short stacking energy: -110.348
Base-Backbone interact. energy: -0.567
local terms energy: -142.088147
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -23.877
flat angles C4'-P-C4' energy: -40.259
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -30.222
Dist. restrs. and SS energy: 2.078 (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: 3
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -305.589228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.589228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.856352 (E_RNA)
where:
Base-Base interactions energy: -184.788
where: short stacking energy: -93.474
Base-Backbone interact. energy: -1.328
local terms energy: -122.740154
where:
bonds (distance) C4'-P energy: -23.199
bonds (distance) P-C4' energy: -30.474
flat angles C4'-P-C4' energy: -29.358
flat angles P-C4'-P energy: -19.104
tors. eta vs tors. theta energy: -20.605
Dist. restrs. and SS energy: 3.267 (S_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: 243
Temperature: 1.350000
Total energy: -285.045724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.045724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.764246 (E_RNA)
where:
Base-Base interactions energy: -164.311
where: short stacking energy: -73.692
Base-Backbone interact. energy: -1.835
local terms energy: -124.412037
where:
bonds (distance) C4'-P energy: -29.559
bonds (distance) P-C4' energy: -31.868
flat angles C4'-P-C4' energy: -29.058
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -12.139
Dist. restrs. and SS energy: 3.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -584.112822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.112822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.578094 (E_RNA)
where:
Base-Base interactions energy: -398.764
where: short stacking energy: -167.950
Base-Backbone interact. energy: -0.505
local terms energy: -188.108483
where:
bonds (distance) C4'-P energy: -32.885
bonds (distance) P-C4' energy: -35.157
flat angles C4'-P-C4' energy: -43.021
flat angles P-C4'-P energy: -24.640
tors. eta vs tors. theta energy: -52.406
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -579.947208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.947208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.419478 (E_RNA)
where:
Base-Base interactions energy: -394.048
where: short stacking energy: -177.825
Base-Backbone interact. energy: -0.037
local terms energy: -188.334046
where:
bonds (distance) C4'-P energy: -28.614
bonds (distance) P-C4' energy: -37.276
flat angles C4'-P-C4' energy: -34.646
flat angles P-C4'-P energy: -29.943
tors. eta vs tors. theta energy: -57.856
Dist. restrs. and SS energy: 2.472 (S_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: 244
Temperature: 1.000000
Total energy: -536.838983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.838983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.760116 (E_RNA)
where:
Base-Base interactions energy: -364.068
where: short stacking energy: -154.577
Base-Backbone interact. energy: -0.123
local terms energy: -174.569095
where:
bonds (distance) C4'-P energy: -30.926
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -33.415
flat angles P-C4'-P energy: -30.252
tors. eta vs tors. theta energy: -50.747
Dist. restrs. and SS energy: 1.921 (S_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: 244
Temperature: 1.050000
Total energy: -513.504241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.504241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.603533 (E_RNA)
where:
Base-Base interactions energy: -342.883
where: short stacking energy: -151.817
Base-Backbone interact. energy: 0.034
local terms energy: -172.754589
where:
bonds (distance) C4'-P energy: -34.230
bonds (distance) P-C4' energy: -31.704
flat angles C4'-P-C4' energy: -38.187
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -46.045
Dist. restrs. and SS energy: 2.099 (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: 7
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -435.960399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.960399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.998678 (E_RNA)
where:
Base-Base interactions energy: -279.987
where: short stacking energy: -112.110
Base-Backbone interact. energy: -0.282
local terms energy: -157.730165
where:
bonds (distance) C4'-P energy: -25.968
bonds (distance) P-C4' energy: -32.654
flat angles C4'-P-C4' energy: -34.108
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -40.809
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -485.271705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.271705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.775616 (E_RNA)
where:
Base-Base interactions energy: -327.616
where: short stacking energy: -146.028
Base-Backbone interact. energy: 1.150
local terms energy: -160.310485
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -27.132
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -25.275
tors. eta vs tors. theta energy: -48.141
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -393.302809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.302809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.212239 (E_RNA)
where:
Base-Base interactions energy: -256.634
where: short stacking energy: -111.415
Base-Backbone interact. energy: -0.189
local terms energy: -138.389738
where:
bonds (distance) C4'-P energy: -31.632
bonds (distance) P-C4' energy: -26.207
flat angles C4'-P-C4' energy: -35.526
flat angles P-C4'-P energy: -16.141
tors. eta vs tors. theta energy: -28.883
Dist. restrs. and SS energy: 1.909 (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: 5
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -400.339439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.339439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.599469 (E_RNA)
where:
Base-Base interactions energy: -258.813
where: short stacking energy: -117.637
Base-Backbone interact. energy: -0.716
local terms energy: -143.070668
where:
bonds (distance) C4'-P energy: -35.695
bonds (distance) P-C4' energy: -29.431
flat angles C4'-P-C4' energy: -24.292
flat angles P-C4'-P energy: -24.000
tors. eta vs tors. theta energy: -29.652
Dist. restrs. and SS energy: 2.260 (S_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: -310.888735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.888735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.396496 (E_RNA)
where:
Base-Base interactions energy: -183.079
where: short stacking energy: -112.908
Base-Backbone interact. energy: -0.308
local terms energy: -129.009542
where:
bonds (distance) C4'-P energy: -26.737
bonds (distance) P-C4' energy: -33.458
flat angles C4'-P-C4' energy: -33.920
flat angles P-C4'-P energy: -4.896
tors. eta vs tors. theta energy: -30.000
Dist. restrs. and SS energy: 1.508 (S_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: 244
Temperature: 1.350000
Total energy: -316.872264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.872264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.042687 (E_RNA)
where:
Base-Base interactions energy: -203.886
where: short stacking energy: -95.234
Base-Backbone interact. energy: -0.560
local terms energy: -114.597139
where:
bonds (distance) C4'-P energy: -23.943
bonds (distance) P-C4' energy: -20.034
flat angles C4'-P-C4' energy: -31.968
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: -24.812
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -586.045901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.045901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.759210 (E_RNA)
where:
Base-Base interactions energy: -401.236
where: short stacking energy: -181.451
Base-Backbone interact. energy: -0.427
local terms energy: -187.253695
where:
bonds (distance) C4'-P energy: -32.772
bonds (distance) P-C4' energy: -31.136
flat angles C4'-P-C4' energy: -40.645
flat angles P-C4'-P energy: -28.033
tors. eta vs tors. theta energy: -54.668
Dist. restrs. and SS energy: 2.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -565.573297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.573297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.741325 (E_RNA)
where:
Base-Base interactions energy: -384.559
where: short stacking energy: -163.798
Base-Backbone interact. energy: -1.106
local terms energy: -182.076838
where:
bonds (distance) C4'-P energy: -31.480
bonds (distance) P-C4' energy: -36.243
flat angles C4'-P-C4' energy: -33.023
flat angles P-C4'-P energy: -26.679
tors. eta vs tors. theta energy: -54.652
Dist. restrs. and SS energy: 2.168 (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: 1
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -553.774579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.774579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.982178 (E_RNA)
where:
Base-Base interactions energy: -380.683
where: short stacking energy: -167.383
Base-Backbone interact. energy: -0.185
local terms energy: -177.108262
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -35.327
flat angles C4'-P-C4' energy: -37.074
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -54.668
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -522.584235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.584235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.383908 (E_RNA)
where:
Base-Base interactions energy: -348.759
where: short stacking energy: -160.784
Base-Backbone interact. energy: -0.652
local terms energy: -174.972237
where:
bonds (distance) C4'-P energy: -30.513
bonds (distance) P-C4' energy: -33.688
flat angles C4'-P-C4' energy: -38.933
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -48.010
Dist. restrs. and SS energy: 1.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -436.031945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.031945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.183513 (E_RNA)
where:
Base-Base interactions energy: -285.005
where: short stacking energy: -132.260
Base-Backbone interact. energy: -0.022
local terms energy: -152.156606
where:
bonds (distance) C4'-P energy: -29.428
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -34.934
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -40.600
Dist. restrs. and SS energy: 1.152 (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: 10
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -434.229152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.229152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.447992 (E_RNA)
where:
Base-Base interactions energy: -288.291
where: short stacking energy: -126.872
Base-Backbone interact. energy: -0.634
local terms energy: -147.523397
where:
bonds (distance) C4'-P energy: -22.178
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -26.440
tors. eta vs tors. theta energy: -33.839
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -419.812175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.812175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.814366 (E_RNA)
where:
Base-Base interactions energy: -290.718
where: short stacking energy: -116.593
Base-Backbone interact. energy: 0.738
local terms energy: -132.834649
where:
bonds (distance) C4'-P energy: -23.663
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -32.007
flat angles P-C4'-P energy: -18.687
tors. eta vs tors. theta energy: -31.155
Dist. restrs. and SS energy: 3.002 (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: 4
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -319.708389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.708389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.856908 (E_RNA)
where:
Base-Base interactions energy: -185.202
where: short stacking energy: -92.246
Base-Backbone interact. energy: -1.193
local terms energy: -135.504086
where:
bonds (distance) C4'-P energy: -35.515
bonds (distance) P-C4' energy: -34.185
flat angles C4'-P-C4' energy: -28.577
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -12.190
Dist. restrs. and SS energy: 2.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -361.788138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.788138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.085712 (E_RNA)
where:
Base-Base interactions energy: -250.560
where: short stacking energy: -108.685
Base-Backbone interact. energy: -0.500
local terms energy: -113.025245
where:
bonds (distance) C4'-P energy: -18.775
bonds (distance) P-C4' energy: -35.353
flat angles C4'-P-C4' energy: -17.371
flat angles P-C4'-P energy: -11.136
tors. eta vs tors. theta energy: -30.391
Dist. restrs. and SS energy: 2.298 (S_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: 245
Temperature: 1.350000
Total energy: -330.621618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.621618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.415537 (E_RNA)
where:
Base-Base interactions energy: -205.916
where: short stacking energy: -90.902
Base-Backbone interact. energy: 0.502
local terms energy: -127.001642
where:
bonds (distance) C4'-P energy: -29.782
bonds (distance) P-C4' energy: -26.233
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -15.837
tors. eta vs tors. theta energy: -24.164
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -577.584281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.584281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.027786 (E_RNA)
where:
Base-Base interactions energy: -389.680
where: short stacking energy: -162.344
Base-Backbone interact. energy: -0.160
local terms energy: -190.188705
where:
bonds (distance) C4'-P energy: -35.301
bonds (distance) P-C4' energy: -36.318
flat angles C4'-P-C4' energy: -34.371
flat angles P-C4'-P energy: -30.736
tors. eta vs tors. theta energy: -53.462
Dist. restrs. and SS energy: 2.444 (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: 8
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -568.900695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.900695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.836815 (E_RNA)
where:
Base-Base interactions energy: -379.923
where: short stacking energy: -175.470
Base-Backbone interact. energy: -0.308
local terms energy: -191.605775
where:
bonds (distance) C4'-P energy: -33.366
bonds (distance) P-C4' energy: -32.574
flat angles C4'-P-C4' energy: -40.669
flat angles P-C4'-P energy: -31.690
tors. eta vs tors. theta energy: -53.306
Dist. restrs. and SS energy: 2.936 (S_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: 246
Temperature: 1.000000
Total energy: -543.466591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.466591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.463567 (E_RNA)
where:
Base-Base interactions energy: -371.262
where: short stacking energy: -172.582
Base-Backbone interact. energy: -0.709
local terms energy: -177.875245
where:
bonds (distance) C4'-P energy: -31.240
bonds (distance) P-C4' energy: -31.795
flat angles C4'-P-C4' energy: -37.375
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -51.289
Dist. restrs. and SS energy: 2.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.383 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -502.275991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.275991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.458209 (E_RNA)
where:
Base-Base interactions energy: -341.013
where: short stacking energy: -145.994
Base-Backbone interact. energy: -0.305
local terms energy: -162.140180
where:
bonds (distance) C4'-P energy: -32.616
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -38.476
flat angles P-C4'-P energy: -24.762
tors. eta vs tors. theta energy: -36.784
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -445.167734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.167734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.948315 (E_RNA)
where:
Base-Base interactions energy: -296.889
where: short stacking energy: -129.072
Base-Backbone interact. energy: 1.483
local terms energy: -152.541868
where:
bonds (distance) C4'-P energy: -32.939
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -24.202
tors. eta vs tors. theta energy: -34.146
Dist. restrs. and SS energy: 2.781 (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: 7
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -436.014098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.014098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.298432 (E_RNA)
where:
Base-Base interactions energy: -283.824
where: short stacking energy: -130.155
Base-Backbone interact. energy: -0.785
local terms energy: -152.689726
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -33.886
flat angles C4'-P-C4' energy: -28.140
flat angles P-C4'-P energy: -29.273
tors. eta vs tors. theta energy: -35.206
Dist. restrs. and SS energy: 1.284 (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: 4
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -339.352304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.352304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.665947 (E_RNA)
where:
Base-Base interactions energy: -211.923
where: short stacking energy: -85.964
Base-Backbone interact. energy: -1.333
local terms energy: -128.410172
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -30.645
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -21.980
tors. eta vs tors. theta energy: -19.838
Dist. restrs. and SS energy: 2.314 (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: 2
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -392.585662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.585662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.179603 (E_RNA)
where:
Base-Base interactions energy: -257.593
where: short stacking energy: -116.509
Base-Backbone interact. energy: -0.317
local terms energy: -137.269399
where:
bonds (distance) C4'-P energy: -29.300
bonds (distance) P-C4' energy: -30.278
flat angles C4'-P-C4' energy: -34.236
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -29.774
Dist. restrs. and SS energy: 2.594 (S_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: -380.267533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.267533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.863942 (E_RNA)
where:
Base-Base interactions energy: -243.404
where: short stacking energy: -119.699
Base-Backbone interact. energy: 0.086
local terms energy: -139.546607
where:
bonds (distance) C4'-P energy: -30.503
bonds (distance) P-C4' energy: -20.823
flat angles C4'-P-C4' energy: -30.560
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -37.303
Dist. restrs. and SS energy: 2.596 (S_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: 246
Temperature: 1.350000
Total energy: -330.684215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.684215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.722589 (E_RNA)
where:
Base-Base interactions energy: -215.833
where: short stacking energy: -100.007
Base-Backbone interact. energy: -0.789
local terms energy: -116.100294
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -26.037
flat angles C4'-P-C4' energy: -27.574
flat angles P-C4'-P energy: -9.806
tors. eta vs tors. theta energy: -27.827
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -570.326665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.326665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.196515 (E_RNA)
where:
Base-Base interactions energy: -388.385
where: short stacking energy: -167.936
Base-Backbone interact. energy: 1.114
local terms energy: -185.925407
where:
bonds (distance) C4'-P energy: -29.840
bonds (distance) P-C4' energy: -37.268
flat angles C4'-P-C4' energy: -42.075
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -54.902
Dist. restrs. and SS energy: 2.870 (S_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: 247
Temperature: 0.950000
Total energy: -549.826019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.826019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.293097 (E_RNA)
where:
Base-Base interactions energy: -381.116
where: short stacking energy: -163.028
Base-Backbone interact. energy: -0.555
local terms energy: -170.621976
where:
bonds (distance) C4'-P energy: -28.087
bonds (distance) P-C4' energy: -36.328
flat angles C4'-P-C4' energy: -29.443
flat angles P-C4'-P energy: -26.672
tors. eta vs tors. theta energy: -50.092
Dist. restrs. and SS energy: 2.467 (S_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: 247
Temperature: 1.000000
Total energy: -540.977580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.977580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.022778 (E_RNA)
where:
Base-Base interactions energy: -375.107
where: short stacking energy: -165.668
Base-Backbone interact. energy: -0.763
local terms energy: -168.320953
where:
bonds (distance) C4'-P energy: -29.934
bonds (distance) P-C4' energy: -34.217
flat angles C4'-P-C4' energy: -34.339
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -45.427
Dist. restrs. and SS energy: 3.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -499.976508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.976508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.385966 (E_RNA)
where:
Base-Base interactions energy: -331.452
where: short stacking energy: -148.637
Base-Backbone interact. energy: -0.810
local terms energy: -169.123992
where:
bonds (distance) C4'-P energy: -32.132
bonds (distance) P-C4' energy: -32.826
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -48.374
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -469.524124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.524124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.112732 (E_RNA)
where:
Base-Base interactions energy: -326.542
where: short stacking energy: -135.494
Base-Backbone interact. energy: 1.508
local terms energy: -148.078549
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -38.310
Dist. restrs. and SS energy: 3.589 (S_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: 247
Temperature: 1.150000
Total energy: -422.466780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.466780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.480722 (E_RNA)
where:
Base-Base interactions energy: -270.519
where: short stacking energy: -117.114
Base-Backbone interact. energy: 1.770
local terms energy: -155.731989
where:
bonds (distance) C4'-P energy: -27.033
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -36.830
flat angles P-C4'-P energy: -25.535
tors. eta vs tors. theta energy: -38.701
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -338.459999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.459999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.978876 (E_RNA)
where:
Base-Base interactions energy: -212.043
where: short stacking energy: -101.473
Base-Backbone interact. energy: 2.618
local terms energy: -130.553483
where:
bonds (distance) C4'-P energy: -27.243
bonds (distance) P-C4' energy: -33.600
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -18.723
tors. eta vs tors. theta energy: -22.173
Dist. restrs. and SS energy: 1.519 (S_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: 247
Temperature: 1.250000
Total energy: -357.938297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.938297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.878378 (E_RNA)
where:
Base-Base interactions energy: -244.802
where: short stacking energy: -110.271
Base-Backbone interact. energy: -0.078
local terms energy: -114.998658
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -20.908
flat angles C4'-P-C4' energy: -25.572
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -22.189
Dist. restrs. and SS energy: 1.940 (S_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: 247
Temperature: 1.300000
Total energy: -363.990399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.990399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.568405 (E_RNA)
where:
Base-Base interactions energy: -248.534
where: short stacking energy: -113.060
Base-Backbone interact. energy: -0.768
local terms energy: -116.266407
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -21.520
flat angles C4'-P-C4' energy: -26.510
flat angles P-C4'-P energy: -17.533
tors. eta vs tors. theta energy: -24.528
Dist. restrs. and SS energy: 1.578 (S_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: 247
Temperature: 1.350000
Total energy: -295.710376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.710376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.511416 (E_RNA)
where:
Base-Base interactions energy: -184.906
where: short stacking energy: -85.746
Base-Backbone interact. energy: -0.371
local terms energy: -114.234340
where:
bonds (distance) C4'-P energy: -21.560
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -20.721
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -20.255
Dist. restrs. and SS energy: 3.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -575.049137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.049137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.971768 (E_RNA)
where:
Base-Base interactions energy: -386.274
where: short stacking energy: -170.266
Base-Backbone interact. energy: -0.197
local terms energy: -190.500012
where:
bonds (distance) C4'-P energy: -34.881
bonds (distance) P-C4' energy: -38.661
flat angles C4'-P-C4' energy: -37.538
flat angles P-C4'-P energy: -28.864
tors. eta vs tors. theta energy: -50.556
Dist. restrs. and SS energy: 1.923 (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: 8
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -565.502131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.502131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.820634 (E_RNA)
where:
Base-Base interactions energy: -398.837
where: short stacking energy: -163.949
Base-Backbone interact. energy: -0.774
local terms energy: -170.050907
where:
bonds (distance) C4'-P energy: -29.850
bonds (distance) P-C4' energy: -26.588
flat angles C4'-P-C4' energy: -33.321
flat angles P-C4'-P energy: -30.093
tors. eta vs tors. theta energy: -50.199
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -542.336226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.336226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.663438 (E_RNA)
where:
Base-Base interactions energy: -366.925
where: short stacking energy: -157.398
Base-Backbone interact. energy: 0.054
local terms energy: -177.151487
where:
bonds (distance) C4'-P energy: -30.804
bonds (distance) P-C4' energy: -33.995
flat angles C4'-P-C4' energy: -35.057
flat angles P-C4'-P energy: -23.200
tors. eta vs tors. theta energy: -54.094
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -501.050570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.050570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.212045 (E_RNA)
where:
Base-Base interactions energy: -343.867
where: short stacking energy: -145.782
Base-Backbone interact. energy: 3.578
local terms energy: -162.923401
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -40.440
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -42.839
Dist. restrs. and SS energy: 2.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -454.408848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.408848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.233523 (E_RNA)
where:
Base-Base interactions energy: -315.616
where: short stacking energy: -134.956
Base-Backbone interact. energy: -0.156
local terms energy: -140.461349
where:
bonds (distance) C4'-P energy: -29.042
bonds (distance) P-C4' energy: -28.822
flat angles C4'-P-C4' energy: -22.852
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -41.382
Dist. restrs. and SS energy: 1.825 (S_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: 248
Temperature: 1.150000
Total energy: -432.935165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.935165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.737289 (E_RNA)
where:
Base-Base interactions energy: -286.070
where: short stacking energy: -132.698
Base-Backbone interact. energy: 0.803
local terms energy: -149.470359
where:
bonds (distance) C4'-P energy: -31.195
bonds (distance) P-C4' energy: -32.368
flat angles C4'-P-C4' energy: -33.655
flat angles P-C4'-P energy: -15.848
tors. eta vs tors. theta energy: -36.405
Dist. restrs. and SS energy: 1.802 (S_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: 248
Temperature: 1.200000
Total energy: -371.528505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.528505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.306423 (E_RNA)
where:
Base-Base interactions energy: -235.139
where: short stacking energy: -112.213
Base-Backbone interact. energy: -0.868
local terms energy: -137.299756
where:
bonds (distance) C4'-P energy: -34.588
bonds (distance) P-C4' energy: -27.406
flat angles C4'-P-C4' energy: -26.795
flat angles P-C4'-P energy: -20.307
tors. eta vs tors. theta energy: -28.204
Dist. restrs. and SS energy: 1.778 (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: 4
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -325.610734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.610734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.531964 (E_RNA)
where:
Base-Base interactions energy: -201.849
where: short stacking energy: -85.835
Base-Backbone interact. energy: 1.818
local terms energy: -127.500431
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -34.156
flat angles C4'-P-C4' energy: -28.085
flat angles P-C4'-P energy: -14.165
tors. eta vs tors. theta energy: -28.258
Dist. restrs. and SS energy: 1.921 (S_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: 248
Temperature: 1.300000
Total energy: -284.217985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.217985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.564676 (E_RNA)
where:
Base-Base interactions energy: -161.640
where: short stacking energy: -70.806
Base-Backbone interact. energy: -0.316
local terms energy: -124.608102
where:
bonds (distance) C4'-P energy: -35.499
bonds (distance) P-C4' energy: -24.316
flat angles C4'-P-C4' energy: -34.350
flat angles P-C4'-P energy: -14.156
tors. eta vs tors. theta energy: -16.287
Dist. restrs. and SS energy: 2.347 (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: 2
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -345.548308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.548308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.065909 (E_RNA)
where:
Base-Base interactions energy: -227.262
where: short stacking energy: -101.902
Base-Backbone interact. energy: -0.331
local terms energy: -120.472318
where:
bonds (distance) C4'-P energy: -24.720
bonds (distance) P-C4' energy: -23.921
flat angles C4'-P-C4' energy: -30.616
flat angles P-C4'-P energy: -15.088
tors. eta vs tors. theta energy: -26.128
Dist. restrs. and SS energy: 2.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -585.447616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.447616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.523101 (E_RNA)
where:
Base-Base interactions energy: -408.166
where: short stacking energy: -168.580
Base-Backbone interact. energy: -0.101
local terms energy: -179.255501
where:
bonds (distance) C4'-P energy: -29.250
bonds (distance) P-C4' energy: -33.554
flat angles C4'-P-C4' energy: -37.598
flat angles P-C4'-P energy: -25.848
tors. eta vs tors. theta energy: -53.006
Dist. restrs. and SS energy: 2.075 (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: 1
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -572.446529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.446529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.557249 (E_RNA)
where:
Base-Base interactions energy: -386.891
where: short stacking energy: -178.052
Base-Backbone interact. energy: -0.004
local terms energy: -187.662935
where:
bonds (distance) C4'-P energy: -34.924
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -34.597
flat angles P-C4'-P energy: -28.231
tors. eta vs tors. theta energy: -62.091
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -536.926446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.926446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.973668 (E_RNA)
where:
Base-Base interactions energy: -372.042
where: short stacking energy: -164.418
Base-Backbone interact. energy: 0.924
local terms energy: -168.142829
where:
bonds (distance) C4'-P energy: -29.979
bonds (distance) P-C4' energy: -34.736
flat angles C4'-P-C4' energy: -35.911
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -45.683
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -513.441588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.441588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.636421 (E_RNA)
where:
Base-Base interactions energy: -356.031
where: short stacking energy: -144.616
Base-Backbone interact. energy: -0.205
local terms energy: -160.400103
where:
bonds (distance) C4'-P energy: -30.652
bonds (distance) P-C4' energy: -32.482
flat angles C4'-P-C4' energy: -34.909
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -40.730
Dist. restrs. and SS energy: 3.195 (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: 10
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -501.318391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.318391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.545926 (E_RNA)
where:
Base-Base interactions energy: -339.450
where: short stacking energy: -147.845
Base-Backbone interact. energy: -0.444
local terms energy: -163.651738
where:
bonds (distance) C4'-P energy: -33.058
bonds (distance) P-C4' energy: -26.252
flat angles C4'-P-C4' energy: -36.899
flat angles P-C4'-P energy: -26.139
tors. eta vs tors. theta energy: -41.305
Dist. restrs. and SS energy: 2.228 (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: 5
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -398.353174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.353174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.407651 (E_RNA)
where:
Base-Base interactions energy: -260.065
where: short stacking energy: -137.337
Base-Backbone interact. energy: -0.150
local terms energy: -141.192767
where:
bonds (distance) C4'-P energy: -26.543
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -18.575
tors. eta vs tors. theta energy: -34.016
Dist. restrs. and SS energy: 3.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -402.781824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.781824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.394435 (E_RNA)
where:
Base-Base interactions energy: -261.805
where: short stacking energy: -121.549
Base-Backbone interact. energy: -0.591
local terms energy: -141.999007
where:
bonds (distance) C4'-P energy: -27.045
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -20.121
tors. eta vs tors. theta energy: -34.112
Dist. restrs. and SS energy: 1.613 (S_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: -354.708205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.708205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.725523 (E_RNA)
where:
Base-Base interactions energy: -220.828
where: short stacking energy: -96.504
Base-Backbone interact. energy: -0.564
local terms energy: -135.333736
where:
bonds (distance) C4'-P energy: -30.002
bonds (distance) P-C4' energy: -30.883
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -13.570
tors. eta vs tors. theta energy: -31.238
Dist. restrs. and SS energy: 2.017 (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: 3
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -297.672623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.672623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.051215 (E_RNA)
where:
Base-Base interactions energy: -176.236
where: short stacking energy: -75.473
Base-Backbone interact. energy: 1.740
local terms energy: -125.555076
where:
bonds (distance) C4'-P energy: -30.136
bonds (distance) P-C4' energy: -34.531
flat angles C4'-P-C4' energy: -26.379
flat angles P-C4'-P energy: -18.635
tors. eta vs tors. theta energy: -15.874
Dist. restrs. and SS energy: 2.379 (S_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: 249
Temperature: 1.350000
Total energy: -315.043945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.043945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.029153 (E_RNA)
where:
Base-Base interactions energy: -202.774
where: short stacking energy: -87.663
Base-Backbone interact. energy: -0.792
local terms energy: -116.463562
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -27.670
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -13.321
tors. eta vs tors. theta energy: -20.076
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: 1, replica: 9
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -567.679648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.679648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.191005 (E_RNA)
where:
Base-Base interactions energy: -389.235
where: short stacking energy: -172.112
Base-Backbone interact. energy: -0.673
local terms energy: -179.282901
where:
bonds (distance) C4'-P energy: -40.360
bonds (distance) P-C4' energy: -30.388
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -25.737
tors. eta vs tors. theta energy: -51.500
Dist. restrs. and SS energy: 1.511 (S_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: 250
Temperature: 0.950000
Total energy: -566.732209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.732209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.144902 (E_RNA)
where:
Base-Base interactions energy: -386.784
where: short stacking energy: -181.131
Base-Backbone interact. energy: -0.872
local terms energy: -181.527036
where:
bonds (distance) C4'-P energy: -33.180
bonds (distance) P-C4' energy: -31.479
flat angles C4'-P-C4' energy: -37.869
flat angles P-C4'-P energy: -25.120
tors. eta vs tors. theta energy: -53.878
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -519.406162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.406162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.020690 (E_RNA)
where:
Base-Base interactions energy: -367.149
where: short stacking energy: -150.101
Base-Backbone interact. energy: -0.091
local terms energy: -153.780842
where:
bonds (distance) C4'-P energy: -28.772
bonds (distance) P-C4' energy: -29.391
flat angles C4'-P-C4' energy: -29.264
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -44.267
Dist. restrs. and SS energy: 1.615 (S_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: 250
Temperature: 1.050000
Total energy: -535.016969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.016969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.790970 (E_RNA)
where:
Base-Base interactions energy: -361.423
where: short stacking energy: -151.891
Base-Backbone interact. energy: -0.015
local terms energy: -177.352341
where:
bonds (distance) C4'-P energy: -38.088
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -33.875
flat angles P-C4'-P energy: -27.627
tors. eta vs tors. theta energy: -46.709
Dist. restrs. and SS energy: 3.774 (S_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: 250
Temperature: 1.100000
Total energy: -479.346548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.346548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.624429 (E_RNA)
where:
Base-Base interactions energy: -324.380
where: short stacking energy: -140.687
Base-Backbone interact. energy: -0.127
local terms energy: -157.117648
where:
bonds (distance) C4'-P energy: -32.248
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -33.690
flat angles P-C4'-P energy: -24.869
tors. eta vs tors. theta energy: -39.709
Dist. restrs. and SS energy: 2.278 (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: 5
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -423.823678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.823678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.519751 (E_RNA)
where:
Base-Base interactions energy: -276.108
where: short stacking energy: -123.193
Base-Backbone interact. energy: 1.905
local terms energy: -151.316389
where:
bonds (distance) C4'-P energy: -31.268
bonds (distance) P-C4' energy: -36.828
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -15.942
tors. eta vs tors. theta energy: -34.224
Dist. restrs. and SS energy: 1.696 (S_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: 250
Temperature: 1.200000
Total energy: -423.334757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.334757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.578127 (E_RNA)
where:
Base-Base interactions energy: -284.049
where: short stacking energy: -138.448
Base-Backbone interact. energy: -0.083
local terms energy: -141.446433
where:
bonds (distance) C4'-P energy: -24.066
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -35.353
flat angles P-C4'-P energy: -16.370
tors. eta vs tors. theta energy: -35.097
Dist. restrs. and SS energy: 2.243 (S_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: -364.665498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.665498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.271524 (E_RNA)
where:
Base-Base interactions energy: -237.115
where: short stacking energy: -120.361
Base-Backbone interact. energy: 1.284
local terms energy: -131.440855
where:
bonds (distance) C4'-P energy: -18.696
bonds (distance) P-C4' energy: -30.629
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -18.624
tors. eta vs tors. theta energy: -30.265
Dist. restrs. and SS energy: 2.606 (S_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: 250
Temperature: 1.300000
Total energy: -355.593094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.593094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.191693 (E_RNA)
where:
Base-Base interactions energy: -238.848
where: short stacking energy: -118.167
Base-Backbone interact. energy: -0.177
local terms energy: -119.167359
where:
bonds (distance) C4'-P energy: -21.669
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -25.714
Dist. restrs. and SS energy: 2.599 (S_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: 250
Temperature: 1.350000
Total energy: -288.779282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.779282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.744466 (E_RNA)
where:
Base-Base interactions energy: -191.976
where: short stacking energy: -81.493
Base-Backbone interact. energy: -0.380
local terms energy: -99.388711
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -27.090
flat angles C4'-P-C4' energy: -19.561
flat angles P-C4'-P energy: -5.877
tors. eta vs tors. theta energy: -20.561
Dist. restrs. and SS energy: 2.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -570.557242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.557242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.522393 (E_RNA)
where:
Base-Base interactions energy: -386.705
where: short stacking energy: -173.759
Base-Backbone interact. energy: -0.123
local terms energy: -185.694288
where:
bonds (distance) C4'-P energy: -31.501
bonds (distance) P-C4' energy: -41.045
flat angles C4'-P-C4' energy: -38.730
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -52.720
Dist. restrs. and SS energy: 1.965 (S_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: 251
Temperature: 0.950000
Total energy: -560.952445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.952445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.203421 (E_RNA)
where:
Base-Base interactions energy: -377.069
where: short stacking energy: -168.035
Base-Backbone interact. energy: -0.326
local terms energy: -186.467100
where:
bonds (distance) C4'-P energy: -33.971
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -37.482
flat angles P-C4'-P energy: -26.355
tors. eta vs tors. theta energy: -55.729
Dist. restrs. and SS energy: 2.251 (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: 6
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -514.716845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.716845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.359645 (E_RNA)
where:
Base-Base interactions energy: -355.565
where: short stacking energy: -155.156
Base-Backbone interact. energy: -0.446
local terms energy: -160.347807
where:
bonds (distance) C4'-P energy: -26.951
bonds (distance) P-C4' energy: -27.484
flat angles C4'-P-C4' energy: -35.753
flat angles P-C4'-P energy: -26.191
tors. eta vs tors. theta energy: -43.969
Dist. restrs. and SS energy: 1.643 (S_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: 251
Temperature: 1.050000
Total energy: -514.887629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.887629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.292217 (E_RNA)
where:
Base-Base interactions energy: -349.087
where: short stacking energy: -155.211
Base-Backbone interact. energy: -1.204
local terms energy: -167.001180
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -34.466
flat angles C4'-P-C4' energy: -36.598
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -46.424
Dist. restrs. and SS energy: 2.405 (S_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: 251
Temperature: 1.100000
Total energy: -487.539872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.539872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.451281 (E_RNA)
where:
Base-Base interactions energy: -336.993
where: short stacking energy: -138.943
Base-Backbone interact. energy: -0.059
local terms energy: -153.399128
where:
bonds (distance) C4'-P energy: -23.554
bonds (distance) P-C4' energy: -34.956
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -19.489
tors. eta vs tors. theta energy: -42.660
Dist. restrs. and SS energy: 2.911 (S_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: 251
Temperature: 1.150000
Total energy: -404.932299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.932299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.693988 (E_RNA)
where:
Base-Base interactions energy: -267.968
where: short stacking energy: -133.537
Base-Backbone interact. energy: -0.362
local terms energy: -138.364613
where:
bonds (distance) C4'-P energy: -24.767
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -16.641
tors. eta vs tors. theta energy: -33.776
Dist. restrs. and SS energy: 1.762 (S_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: 251
Temperature: 1.200000
Total energy: -367.442096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.442096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.039741 (E_RNA)
where:
Base-Base interactions energy: -233.552
where: short stacking energy: -105.814
Base-Backbone interact. energy: -0.165
local terms energy: -136.405166
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -28.048
flat angles C4'-P-C4' energy: -33.101
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -27.892
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -356.259865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.259865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.087260 (E_RNA)
where:
Base-Base interactions energy: -230.071
where: short stacking energy: -109.682
Base-Backbone interact. energy: 1.411
local terms energy: -130.427631
where:
bonds (distance) C4'-P energy: -26.328
bonds (distance) P-C4' energy: -34.349
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -15.662
tors. eta vs tors. theta energy: -27.070
Dist. restrs. and SS energy: 2.827 (S_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: 251
Temperature: 1.300000
Total energy: -308.426254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.426254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.949245 (E_RNA)
where:
Base-Base interactions energy: -172.338
where: short stacking energy: -87.567
Base-Backbone interact. energy: -0.528
local terms energy: -137.083274
where:
bonds (distance) C4'-P energy: -28.637
bonds (distance) P-C4' energy: -34.881
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -24.598
tors. eta vs tors. theta energy: -14.916
Dist. restrs. and SS energy: 1.523 (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: 3
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -302.758154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.758154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.638834 (E_RNA)
where:
Base-Base interactions energy: -203.114
where: short stacking energy: -98.476
Base-Backbone interact. energy: -0.457
local terms energy: -102.067871
where:
bonds (distance) C4'-P energy: -22.088
bonds (distance) P-C4' energy: -20.791
flat angles C4'-P-C4' energy: -27.881
flat angles P-C4'-P energy: -12.917
tors. eta vs tors. theta energy: -18.391
Dist. restrs. and SS energy: 2.881 (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: 1
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -579.015672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.015672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.070761 (E_RNA)
where:
Base-Base interactions energy: -390.101
where: short stacking energy: -173.386
Base-Backbone interact. energy: -0.038
local terms energy: -193.024037
where:
bonds (distance) C4'-P energy: -38.007
bonds (distance) P-C4' energy: -35.116
flat angles C4'-P-C4' energy: -37.673
flat angles P-C4'-P energy: -29.897
tors. eta vs tors. theta energy: -52.331
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -562.735192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.735192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.551550 (E_RNA)
where:
Base-Base interactions energy: -382.640
where: short stacking energy: -152.667
Base-Backbone interact. energy: -1.293
local terms energy: -181.618820
where:
bonds (distance) C4'-P energy: -35.971
bonds (distance) P-C4' energy: -34.087
flat angles C4'-P-C4' energy: -38.619
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -49.970
Dist. restrs. and SS energy: 2.816 (S_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: 252
Temperature: 1.000000
Total energy: -530.014298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.014298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.657280 (E_RNA)
where:
Base-Base interactions energy: -364.694
where: short stacking energy: -148.640
Base-Backbone interact. energy: -0.192
local terms energy: -166.771479
where:
bonds (distance) C4'-P energy: -30.182
bonds (distance) P-C4' energy: -33.009
flat angles C4'-P-C4' energy: -34.756
flat angles P-C4'-P energy: -25.368
tors. eta vs tors. theta energy: -43.457
Dist. restrs. and SS energy: 1.643 (S_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: 252
Temperature: 1.050000
Total energy: -534.087614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.087614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.030136 (E_RNA)
where:
Base-Base interactions energy: -367.261
where: short stacking energy: -152.072
Base-Backbone interact. energy: -1.096
local terms energy: -173.343617
where:
bonds (distance) C4'-P energy: -29.638
bonds (distance) P-C4' energy: -33.865
flat angles C4'-P-C4' energy: -36.911
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -46.311
Dist. restrs. and SS energy: 3.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.671 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -482.658399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.658399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.016737 (E_RNA)
where:
Base-Base interactions energy: -325.483
where: short stacking energy: -135.194
Base-Backbone interact. energy: -0.743
local terms energy: -159.790500
where:
bonds (distance) C4'-P energy: -30.167
bonds (distance) P-C4' energy: -34.576
flat angles C4'-P-C4' energy: -34.914
flat angles P-C4'-P energy: -20.607
tors. eta vs tors. theta energy: -39.527
Dist. restrs. and SS energy: 3.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -417.960812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.960812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.768331 (E_RNA)
where:
Base-Base interactions energy: -276.140
where: short stacking energy: -117.015
Base-Backbone interact. energy: -0.533
local terms energy: -143.095458
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -24.621
flat angles C4'-P-C4' energy: -36.869
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -33.400
Dist. restrs. and SS energy: 1.808 (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: 7
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -375.843408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.843408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.085629 (E_RNA)
where:
Base-Base interactions energy: -237.673
where: short stacking energy: -110.820
Base-Backbone interact. energy: -0.518
local terms energy: -139.893914
where:
bonds (distance) C4'-P energy: -25.281
bonds (distance) P-C4' energy: -31.772
flat angles C4'-P-C4' energy: -34.243
flat angles P-C4'-P energy: -17.960
tors. eta vs tors. theta energy: -30.639
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -372.750137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.750137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.873985 (E_RNA)
where:
Base-Base interactions energy: -245.004
where: short stacking energy: -107.415
Base-Backbone interact. energy: 0.665
local terms energy: -131.535311
where:
bonds (distance) C4'-P energy: -35.115
bonds (distance) P-C4' energy: -28.916
flat angles C4'-P-C4' energy: -19.516
flat angles P-C4'-P energy: -24.374
tors. eta vs tors. theta energy: -23.615
Dist. restrs. and SS energy: 3.124 (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: 3
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -326.258298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.258298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.013828 (E_RNA)
where:
Base-Base interactions energy: -211.010
where: short stacking energy: -94.677
Base-Backbone interact. energy: 0.990
local terms energy: -117.993546
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -33.980
flat angles C4'-P-C4' energy: -26.637
flat angles P-C4'-P energy: -15.796
tors. eta vs tors. theta energy: -16.545
Dist. restrs. and SS energy: 1.756 (S_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: 252
Temperature: 1.350000
Total energy: -288.606744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.606744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.934672 (E_RNA)
where:
Base-Base interactions energy: -177.452
where: short stacking energy: -84.058
Base-Backbone interact. energy: -0.375
local terms energy: -113.107126
where:
bonds (distance) C4'-P energy: -16.093
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -15.793
tors. eta vs tors. theta energy: -21.637
Dist. restrs. and SS energy: 2.328 (S_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: 253
Temperature: 0.900000
Total energy: -558.655255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.655255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.834692 (E_RNA)
where:
Base-Base interactions energy: -381.070
where: short stacking energy: -162.334
Base-Backbone interact. energy: -0.532
local terms energy: -179.232987
where:
bonds (distance) C4'-P energy: -30.553
bonds (distance) P-C4' energy: -33.435
flat angles C4'-P-C4' energy: -37.456
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -56.662
Dist. restrs. and SS energy: 2.179 (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: 9
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -559.615001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.615001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.877544 (E_RNA)
where:
Base-Base interactions energy: -385.736
where: short stacking energy: -159.787
Base-Backbone interact. energy: 0.126
local terms energy: -176.267496
where:
bonds (distance) C4'-P energy: -24.922
bonds (distance) P-C4' energy: -38.916
flat angles C4'-P-C4' energy: -40.754
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -48.749
Dist. restrs. and SS energy: 2.263 (S_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: -524.754056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.754056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.622001 (E_RNA)
where:
Base-Base interactions energy: -360.564
where: short stacking energy: -155.662
Base-Backbone interact. energy: -0.587
local terms energy: -165.470907
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -37.983
flat angles P-C4'-P energy: -27.994
tors. eta vs tors. theta energy: -47.517
Dist. restrs. and SS energy: 1.868 (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: 8
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -520.673998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.673998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.197960 (E_RNA)
where:
Base-Base interactions energy: -368.430
where: short stacking energy: -143.626
Base-Backbone interact. energy: -0.331
local terms energy: -155.437711
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -34.734
flat angles C4'-P-C4' energy: -33.711
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -39.542
Dist. restrs. and SS energy: 3.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -479.276801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.276801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.848649 (E_RNA)
where:
Base-Base interactions energy: -320.526
where: short stacking energy: -143.681
Base-Backbone interact. energy: -0.124
local terms energy: -162.198074
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -33.166
flat angles C4'-P-C4' energy: -36.770
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -43.854
Dist. restrs. and SS energy: 3.572 (S_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: 253
Temperature: 1.150000
Total energy: -401.483017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.483017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.210804 (E_RNA)
where:
Base-Base interactions energy: -257.433
where: short stacking energy: -134.489
Base-Backbone interact. energy: -0.436
local terms energy: -145.341981
where:
bonds (distance) C4'-P energy: -13.976
bonds (distance) P-C4' energy: -33.936
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -24.924
tors. eta vs tors. theta energy: -42.011
Dist. restrs. and SS energy: 1.728 (S_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: 253
Temperature: 1.200000
Total energy: -375.010148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.010148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.263722 (E_RNA)
where:
Base-Base interactions energy: -228.893
where: short stacking energy: -106.556
Base-Backbone interact. energy: -0.225
local terms energy: -148.146640
where:
bonds (distance) C4'-P energy: -30.052
bonds (distance) P-C4' energy: -31.011
flat angles C4'-P-C4' energy: -31.001
flat angles P-C4'-P energy: -23.495
tors. eta vs tors. theta energy: -32.588
Dist. restrs. and SS energy: 2.254 (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: 253
Temperature: 1.250000
Total energy: -360.389450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.389450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.163724 (E_RNA)
where:
Base-Base interactions energy: -235.227
where: short stacking energy: -101.914
Base-Backbone interact. energy: -0.053
local terms energy: -127.883705
where:
bonds (distance) C4'-P energy: -25.440
bonds (distance) P-C4' energy: -32.311
flat angles C4'-P-C4' energy: -25.289
flat angles P-C4'-P energy: -17.173
tors. eta vs tors. theta energy: -27.671
Dist. restrs. and SS energy: 2.774 (S_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: 253
Temperature: 1.300000
Total energy: -330.288931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.288931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.992154 (E_RNA)
where:
Base-Base interactions energy: -210.054
where: short stacking energy: -97.888
Base-Backbone interact. energy: -0.593
local terms energy: -124.345479
where:
bonds (distance) C4'-P energy: -25.185
bonds (distance) P-C4' energy: -37.631
flat angles C4'-P-C4' energy: -22.627
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -18.421
Dist. restrs. and SS energy: 4.703 (S_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: 253
Temperature: 1.350000
Total energy: -273.600652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.600652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.249360 (E_RNA)
where:
Base-Base interactions energy: -165.990
where: short stacking energy: -76.166
Base-Backbone interact. energy: -0.315
local terms energy: -109.944419
where:
bonds (distance) C4'-P energy: -22.003
bonds (distance) P-C4' energy: -35.087
flat angles C4'-P-C4' energy: -16.130
flat angles P-C4'-P energy: -20.746
tors. eta vs tors. theta energy: -15.979
Dist. restrs. and SS energy: 2.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -568.172969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.172969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.810384 (E_RNA)
where:
Base-Base interactions energy: -386.174
where: short stacking energy: -170.016
Base-Backbone interact. energy: -0.085
local terms energy: -185.551395
where:
bonds (distance) C4'-P energy: -28.450
bonds (distance) P-C4' energy: -41.209
flat angles C4'-P-C4' energy: -42.086
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -51.491
Dist. restrs. and SS energy: 3.637 (S_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: 254
Temperature: 0.950000
Total energy: -551.222590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.222590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.064801 (E_RNA)
where:
Base-Base interactions energy: -385.099
where: short stacking energy: -164.394
Base-Backbone interact. energy: 0.110
local terms energy: -169.076465
where:
bonds (distance) C4'-P energy: -33.361
bonds (distance) P-C4' energy: -27.282
flat angles C4'-P-C4' energy: -31.650
flat angles P-C4'-P energy: -25.035
tors. eta vs tors. theta energy: -51.748
Dist. restrs. and SS energy: 2.842 (S_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: 254
Temperature: 1.000000
Total energy: -540.486573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.486573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.690350 (E_RNA)
where:
Base-Base interactions energy: -369.849
where: short stacking energy: -157.692
Base-Backbone interact. energy: -0.448
local terms energy: -173.761652
where:
bonds (distance) C4'-P energy: -34.216
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -34.308
flat angles P-C4'-P energy: -28.443
tors. eta vs tors. theta energy: -44.420
Dist. restrs. and SS energy: 3.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -509.181319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.181319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.497283 (E_RNA)
where:
Base-Base interactions energy: -350.276
where: short stacking energy: -149.335
Base-Backbone interact. energy: -0.568
local terms energy: -160.652709
where:
bonds (distance) C4'-P energy: -33.946
bonds (distance) P-C4' energy: -35.322
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -14.318
tors. eta vs tors. theta energy: -45.519
Dist. restrs. and SS energy: 2.316 (S_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: -484.915208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.915208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.704234 (E_RNA)
where:
Base-Base interactions energy: -325.857
where: short stacking energy: -143.671
Base-Backbone interact. energy: -0.585
local terms energy: -160.261693
where:
bonds (distance) C4'-P energy: -31.308
bonds (distance) P-C4' energy: -33.080
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -25.112
tors. eta vs tors. theta energy: -40.021
Dist. restrs. and SS energy: 1.789 (S_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: 254
Temperature: 1.150000
Total energy: -402.121889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.121889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.560753 (E_RNA)
where:
Base-Base interactions energy: -263.944
where: short stacking energy: -121.269
Base-Backbone interact. energy: -0.390
local terms energy: -140.226733
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -34.104
flat angles C4'-P-C4' energy: -29.993
flat angles P-C4'-P energy: -15.869
tors. eta vs tors. theta energy: -32.416
Dist. restrs. and SS energy: 2.439 (S_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: 254
Temperature: 1.200000
Total energy: -391.953454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.953454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.347151 (E_RNA)
where:
Base-Base interactions energy: -253.378
where: short stacking energy: -113.874
Base-Backbone interact. energy: -0.566
local terms energy: -140.402848
where:
bonds (distance) C4'-P energy: -29.801
bonds (distance) P-C4' energy: -32.346
flat angles C4'-P-C4' energy: -27.070
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -29.399
Dist. restrs. and SS energy: 2.394 (S_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: 254
Temperature: 1.250000
Total energy: -348.139784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.139784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.880421 (E_RNA)
where:
Base-Base interactions energy: -228.031
where: short stacking energy: -105.216
Base-Backbone interact. energy: -1.127
local terms energy: -123.703641
where:
bonds (distance) C4'-P energy: -22.408
bonds (distance) P-C4' energy: -20.771
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -22.372
tors. eta vs tors. theta energy: -24.826
Dist. restrs. and SS energy: 2.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -332.404323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.404323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.374663 (E_RNA)
where:
Base-Base interactions energy: -216.512
where: short stacking energy: -97.348
Base-Backbone interact. energy: -0.992
local terms energy: -118.870582
where:
bonds (distance) C4'-P energy: -31.150
bonds (distance) P-C4' energy: -18.127
flat angles C4'-P-C4' energy: -25.555
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -23.789
Dist. restrs. and SS energy: 3.970 (S_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: 254
Temperature: 1.350000
Total energy: -260.864189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.864189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.000576 (E_RNA)
where:
Base-Base interactions energy: -150.389
where: short stacking energy: -63.203
Base-Backbone interact. energy: 0.190
local terms energy: -112.078618
where:
bonds (distance) C4'-P energy: -22.891
bonds (distance) P-C4' energy: -28.949
flat angles C4'-P-C4' energy: -29.989
flat angles P-C4'-P energy: -20.353
tors. eta vs tors. theta energy: -9.895
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -564.696035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.696035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.534103 (E_RNA)
where:
Base-Base interactions energy: -373.736
where: short stacking energy: -167.598
Base-Backbone interact. energy: -0.615
local terms energy: -193.182851
where:
bonds (distance) C4'-P energy: -33.591
bonds (distance) P-C4' energy: -40.121
flat angles C4'-P-C4' energy: -38.807
flat angles P-C4'-P energy: -29.352
tors. eta vs tors. theta energy: -51.312
Dist. restrs. and SS energy: 2.838 (S_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: 255
Temperature: 0.950000
Total energy: -552.299954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.299954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.338205 (E_RNA)
where:
Base-Base interactions energy: -369.179
where: short stacking energy: -156.703
Base-Backbone interact. energy: -0.821
local terms energy: -185.108054
where:
bonds (distance) C4'-P energy: -40.517
bonds (distance) P-C4' energy: -32.986
flat angles C4'-P-C4' energy: -37.314
flat angles P-C4'-P energy: -25.576
tors. eta vs tors. theta energy: -48.715
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -519.238678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.238678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.790792 (E_RNA)
where:
Base-Base interactions energy: -358.515
where: short stacking energy: -148.990
Base-Backbone interact. energy: -1.074
local terms energy: -163.533266
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -36.345
flat angles C4'-P-C4' energy: -31.857
flat angles P-C4'-P energy: -26.621
tors. eta vs tors. theta energy: -39.924
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -523.641763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.641763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.251919 (E_RNA)
where:
Base-Base interactions energy: -357.349
where: short stacking energy: -160.904
Base-Backbone interact. energy: -0.349
local terms energy: -167.553745
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -33.862
flat angles C4'-P-C4' energy: -34.205
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -49.125
Dist. restrs. and SS energy: 1.610 (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: 255
Temperature: 1.100000
Total energy: -487.656989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.656989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.389815 (E_RNA)
where:
Base-Base interactions energy: -309.622
where: short stacking energy: -136.818
Base-Backbone interact. energy: -0.775
local terms energy: -179.992324
where:
bonds (distance) C4'-P energy: -27.594
bonds (distance) P-C4' energy: -41.669
flat angles C4'-P-C4' energy: -35.599
flat angles P-C4'-P energy: -30.677
tors. eta vs tors. theta energy: -44.454
Dist. restrs. and SS energy: 2.733 (S_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: 255
Temperature: 1.150000
Total energy: -411.295575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.295575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.580878 (E_RNA)
where:
Base-Base interactions energy: -269.559
where: short stacking energy: -128.646
Base-Backbone interact. energy: -0.209
local terms energy: -142.813063
where:
bonds (distance) C4'-P energy: -27.722
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -17.850
tors. eta vs tors. theta energy: -37.940
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -396.993852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.993852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.597200 (E_RNA)
where:
Base-Base interactions energy: -247.636
where: short stacking energy: -112.855
Base-Backbone interact. energy: -0.393
local terms energy: -152.568694
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -34.686
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -36.927
Dist. restrs. and SS energy: 3.603 (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: 2
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -341.853844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.853844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.827985 (E_RNA)
where:
Base-Base interactions energy: -215.371
where: short stacking energy: -99.482
Base-Backbone interact. energy: -1.191
local terms energy: -129.265790
where:
bonds (distance) C4'-P energy: -29.250
bonds (distance) P-C4' energy: -36.376
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -12.295
tors. eta vs tors. theta energy: -19.824
Dist. restrs. and SS energy: 3.974 (S_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: 255
Temperature: 1.300000
Total energy: -316.436831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.436831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.869280 (E_RNA)
where:
Base-Base interactions energy: -206.825
where: short stacking energy: -85.211
Base-Backbone interact. energy: 0.187
local terms energy: -112.511664
where:
bonds (distance) C4'-P energy: -26.376
bonds (distance) P-C4' energy: -27.163
flat angles C4'-P-C4' energy: -29.660
flat angles P-C4'-P energy: -10.120
tors. eta vs tors. theta energy: -19.192
Dist. restrs. and SS energy: 2.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -283.076844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.076844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.526798 (E_RNA)
where:
Base-Base interactions energy: -163.874
where: short stacking energy: -84.624
Base-Backbone interact. energy: -1.011
local terms energy: -120.641437
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -34.519
flat angles C4'-P-C4' energy: -28.816
flat angles P-C4'-P energy: -9.415
tors. eta vs tors. theta energy: -19.142
Dist. restrs. and SS energy: 2.450 (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: 1
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -565.346563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.346563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.940099 (E_RNA)
where:
Base-Base interactions energy: -393.529
where: short stacking energy: -164.475
Base-Backbone interact. energy: -0.246
local terms energy: -174.164680
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -34.994
flat angles C4'-P-C4' energy: -33.371
flat angles P-C4'-P energy: -27.549
tors. eta vs tors. theta energy: -49.119
Dist. restrs. and SS energy: 2.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -556.024483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.024483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.002823 (E_RNA)
where:
Base-Base interactions energy: -373.382
where: short stacking energy: -164.797
Base-Backbone interact. energy: -0.871
local terms energy: -183.750089
where:
bonds (distance) C4'-P energy: -36.541
bonds (distance) P-C4' energy: -33.656
flat angles C4'-P-C4' energy: -39.253
flat angles P-C4'-P energy: -22.616
tors. eta vs tors. theta energy: -51.684
Dist. restrs. and SS energy: 1.978 (S_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: -531.828086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.828086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.897720 (E_RNA)
where:
Base-Base interactions energy: -347.370
where: short stacking energy: -154.650
Base-Backbone interact. energy: -0.492
local terms energy: -186.035332
where:
bonds (distance) C4'-P energy: -33.616
bonds (distance) P-C4' energy: -38.505
flat angles C4'-P-C4' energy: -32.621
flat angles P-C4'-P energy: -31.348
tors. eta vs tors. theta energy: -49.946
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -513.068454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.068454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.835728 (E_RNA)
where:
Base-Base interactions energy: -355.282
where: short stacking energy: -156.646
Base-Backbone interact. energy: -0.117
local terms energy: -159.901636
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -29.471
flat angles C4'-P-C4' energy: -33.021
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -45.865
Dist. restrs. and SS energy: 1.767 (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: 10
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -511.654088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.654088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.578767 (E_RNA)
where:
Base-Base interactions energy: -348.670
where: short stacking energy: -159.961
Base-Backbone interact. energy: -0.190
local terms energy: -164.718786
where:
bonds (distance) C4'-P energy: -27.743
bonds (distance) P-C4' energy: -32.696
flat angles C4'-P-C4' energy: -34.198
flat angles P-C4'-P energy: -21.117
tors. eta vs tors. theta energy: -48.965
Dist. restrs. and SS energy: 1.925 (S_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: 256
Temperature: 1.150000
Total energy: -407.491177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.491177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.107911 (E_RNA)
where:
Base-Base interactions energy: -258.426
where: short stacking energy: -107.768
Base-Backbone interact. energy: -1.561
local terms energy: -150.121208
where:
bonds (distance) C4'-P energy: -36.494
bonds (distance) P-C4' energy: -26.705
flat angles C4'-P-C4' energy: -36.956
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -27.002
Dist. restrs. and SS energy: 2.617 (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: 7
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -390.516766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.516766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.811658 (E_RNA)
where:
Base-Base interactions energy: -250.746
where: short stacking energy: -115.868
Base-Backbone interact. energy: -0.337
local terms energy: -142.729111
where:
bonds (distance) C4'-P energy: -31.591
bonds (distance) P-C4' energy: -32.042
flat angles C4'-P-C4' energy: -27.316
flat angles P-C4'-P energy: -17.049
tors. eta vs tors. theta energy: -34.731
Dist. restrs. and SS energy: 3.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -367.023639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.023639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.272677 (E_RNA)
where:
Base-Base interactions energy: -252.406
where: short stacking energy: -114.317
Base-Backbone interact. energy: 0.428
local terms energy: -118.294401
where:
bonds (distance) C4'-P energy: -21.501
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -26.857
flat angles P-C4'-P energy: -20.447
tors. eta vs tors. theta energy: -30.108
Dist. restrs. and SS energy: 3.249 (S_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: 256
Temperature: 1.300000
Total energy: -376.541900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.541900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.579916 (E_RNA)
where:
Base-Base interactions energy: -250.076
where: short stacking energy: -105.023
Base-Backbone interact. energy: -0.531
local terms energy: -127.972833
where:
bonds (distance) C4'-P energy: -22.172
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -27.937
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -254.962034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.962034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.663269 (E_RNA)
where:
Base-Base interactions energy: -151.887
where: short stacking energy: -75.105
Base-Backbone interact. energy: 3.746
local terms energy: -108.521990
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -25.492
flat angles C4'-P-C4' energy: -22.459
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -7.564
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -563.484572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.484572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.976982 (E_RNA)
where:
Base-Base interactions energy: -387.427
where: short stacking energy: -178.347
Base-Backbone interact. energy: -0.048
local terms energy: -180.291347
where:
bonds (distance) C4'-P energy: -32.442
bonds (distance) P-C4' energy: -37.275
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -25.806
tors. eta vs tors. theta energy: -52.463
Dist. restrs. and SS energy: 2.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -537.742466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.742466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.450259 (E_RNA)
where:
Base-Base interactions energy: -357.091
where: short stacking energy: -165.124
Base-Backbone interact. energy: -0.017
local terms energy: -182.341880
where:
bonds (distance) C4'-P energy: -34.498
bonds (distance) P-C4' energy: -39.077
flat angles C4'-P-C4' energy: -30.243
flat angles P-C4'-P energy: -25.729
tors. eta vs tors. theta energy: -52.796
Dist. restrs. and SS energy: 1.708 (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: 9
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -528.492549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.492549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.939306 (E_RNA)
where:
Base-Base interactions energy: -367.315
where: short stacking energy: -163.134
Base-Backbone interact. energy: -0.413
local terms energy: -162.211114
where:
bonds (distance) C4'-P energy: -19.897
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -31.764
tors. eta vs tors. theta energy: -44.686
Dist. restrs. and SS energy: 1.447 (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: 10
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -510.515689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.515689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.195968 (E_RNA)
where:
Base-Base interactions energy: -352.684
where: short stacking energy: -146.679
Base-Backbone interact. energy: -0.059
local terms energy: -160.453461
where:
bonds (distance) C4'-P energy: -32.299
bonds (distance) P-C4' energy: -25.984
flat angles C4'-P-C4' energy: -32.987
flat angles P-C4'-P energy: -20.798
tors. eta vs tors. theta energy: -48.385
Dist. restrs. and SS energy: 2.680 (S_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: 257
Temperature: 1.100000
Total energy: -513.571590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.571590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.838564 (E_RNA)
where:
Base-Base interactions energy: -357.496
where: short stacking energy: -150.519
Base-Backbone interact. energy: -0.562
local terms energy: -158.083923
where:
bonds (distance) C4'-P energy: -24.798
bonds (distance) P-C4' energy: -34.484
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -44.155
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -403.997381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.997381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.586091 (E_RNA)
where:
Base-Base interactions energy: -262.380
where: short stacking energy: -126.806
Base-Backbone interact. energy: -0.322
local terms energy: -143.884414
where:
bonds (distance) C4'-P energy: -30.245
bonds (distance) P-C4' energy: -25.138
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -35.024
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -376.444486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.444486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.954393 (E_RNA)
where:
Base-Base interactions energy: -236.003
where: short stacking energy: -106.539
Base-Backbone interact. energy: -0.114
local terms energy: -141.837022
where:
bonds (distance) C4'-P energy: -27.651
bonds (distance) P-C4' energy: -31.225
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -18.130
tors. eta vs tors. theta energy: -35.916
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -372.127861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.127861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.001597 (E_RNA)
where:
Base-Base interactions energy: -245.098
where: short stacking energy: -107.015
Base-Backbone interact. energy: -0.328
local terms energy: -128.575745
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -24.625
flat angles C4'-P-C4' energy: -24.003
flat angles P-C4'-P energy: -18.618
tors. eta vs tors. theta energy: -32.581
Dist. restrs. and SS energy: 1.874 (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: 3
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -338.351171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.351171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.721514 (E_RNA)
where:
Base-Base interactions energy: -217.135
where: short stacking energy: -107.517
Base-Backbone interact. energy: -0.858
local terms energy: -122.728283
where:
bonds (distance) C4'-P energy: -22.000
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -26.312
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -23.956
Dist. restrs. and SS energy: 2.370 (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: 4
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -284.675428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.675428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.307927 (E_RNA)
where:
Base-Base interactions energy: -170.605
where: short stacking energy: -91.164
Base-Backbone interact. energy: -2.239
local terms energy: -114.890006
where:
bonds (distance) C4'-P energy: -24.452
bonds (distance) P-C4' energy: -30.253
flat angles C4'-P-C4' energy: -24.411
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -14.242
Dist. restrs. and SS energy: 2.632 (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: 6
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -558.101747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.101747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.473102 (E_RNA)
where:
Base-Base interactions energy: -375.235
where: short stacking energy: -163.682
Base-Backbone interact. energy: -0.560
local terms energy: -184.677574
where:
bonds (distance) C4'-P energy: -33.685
bonds (distance) P-C4' energy: -32.966
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -30.541
tors. eta vs tors. theta energy: -54.665
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -561.120354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.120354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.704484 (E_RNA)
where:
Base-Base interactions energy: -394.118
where: short stacking energy: -162.954
Base-Backbone interact. energy: -0.387
local terms energy: -173.179454
where:
bonds (distance) C4'-P energy: -35.716
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -24.583
tors. eta vs tors. theta energy: -51.226
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.980 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -538.075664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.075664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.717705 (E_RNA)
where:
Base-Base interactions energy: -353.506
where: short stacking energy: -161.017
Base-Backbone interact. energy: -0.913
local terms energy: -185.297900
where:
bonds (distance) C4'-P energy: -32.329
bonds (distance) P-C4' energy: -38.438
flat angles C4'-P-C4' energy: -37.428
flat angles P-C4'-P energy: -25.338
tors. eta vs tors. theta energy: -51.765
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -521.763777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.763777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.589745 (E_RNA)
where:
Base-Base interactions energy: -356.263
where: short stacking energy: -162.619
Base-Backbone interact. energy: -0.226
local terms energy: -168.101022
where:
bonds (distance) C4'-P energy: -30.723
bonds (distance) P-C4' energy: -33.184
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -50.796
Dist. restrs. and SS energy: 2.826 (S_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: 258
Temperature: 1.100000
Total energy: -526.877272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.877272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.087569 (E_RNA)
where:
Base-Base interactions energy: -363.547
where: short stacking energy: -173.228
Base-Backbone interact. energy: -0.109
local terms energy: -165.465595
where:
bonds (distance) C4'-P energy: -28.863
bonds (distance) P-C4' energy: -29.069
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -24.816
tors. eta vs tors. theta energy: -51.710
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -398.090078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.090078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.718016 (E_RNA)
where:
Base-Base interactions energy: -251.884
where: short stacking energy: -117.249
Base-Backbone interact. energy: -0.331
local terms energy: -148.503517
where:
bonds (distance) C4'-P energy: -28.666
bonds (distance) P-C4' energy: -33.730
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -22.472
tors. eta vs tors. theta energy: -33.206
Dist. restrs. and SS energy: 2.628 (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: 5
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -387.701858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.701858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.797340 (E_RNA)
where:
Base-Base interactions energy: -249.733
where: short stacking energy: -113.375
Base-Backbone interact. energy: -0.607
local terms energy: -139.458048
where:
bonds (distance) C4'-P energy: -33.784
bonds (distance) P-C4' energy: -25.676
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -22.171
tors. eta vs tors. theta energy: -28.985
Dist. restrs. and SS energy: 2.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -399.711154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.711154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.601044 (E_RNA)
where:
Base-Base interactions energy: -263.630
where: short stacking energy: -120.646
Base-Backbone interact. energy: -0.713
local terms energy: -137.258359
where:
bonds (distance) C4'-P energy: -29.947
bonds (distance) P-C4' energy: -32.057
flat angles C4'-P-C4' energy: -28.412
flat angles P-C4'-P energy: -10.624
tors. eta vs tors. theta energy: -36.218
Dist. restrs. and SS energy: 1.890 (S_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: 258
Temperature: 1.300000
Total energy: -337.339210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.339210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.383498 (E_RNA)
where:
Base-Base interactions energy: -216.796
where: short stacking energy: -112.164
Base-Backbone interact. energy: 1.947
local terms energy: -124.534431
where:
bonds (distance) C4'-P energy: -19.196
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -29.068
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -25.573
Dist. restrs. and SS energy: 2.044 (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: 4
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -266.567335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.567335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.435239 (E_RNA)
where:
Base-Base interactions energy: -152.841
where: short stacking energy: -72.029
Base-Backbone interact. energy: -0.442
local terms energy: -115.152051
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -29.948
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -16.958
tors. eta vs tors. theta energy: -12.237
Dist. restrs. and SS energy: 1.868 (S_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: 259
Temperature: 0.900000
Total energy: -548.684602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.684602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.633348 (E_RNA)
where:
Base-Base interactions energy: -368.549
where: short stacking energy: -155.879
Base-Backbone interact. energy: -0.450
local terms energy: -182.633776
where:
bonds (distance) C4'-P energy: -32.897
bonds (distance) P-C4' energy: -36.316
flat angles C4'-P-C4' energy: -40.180
flat angles P-C4'-P energy: -23.780
tors. eta vs tors. theta energy: -49.461
Dist. restrs. and SS energy: 2.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -547.585613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.585613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.776534 (E_RNA)
where:
Base-Base interactions energy: -366.236
where: short stacking energy: -162.151
Base-Backbone interact. energy: -1.813
local terms energy: -181.727385
where:
bonds (distance) C4'-P energy: -32.826
bonds (distance) P-C4' energy: -35.162
flat angles C4'-P-C4' energy: -36.166
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -54.683
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -513.670212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.670212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.909276 (E_RNA)
where:
Base-Base interactions energy: -346.872
where: short stacking energy: -143.886
Base-Backbone interact. energy: -0.160
local terms energy: -168.876828
where:
bonds (distance) C4'-P energy: -30.234
bonds (distance) P-C4' energy: -39.420
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -27.915
tors. eta vs tors. theta energy: -38.144
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -511.074288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.074288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.286665 (E_RNA)
where:
Base-Base interactions energy: -342.490
where: short stacking energy: -152.672
Base-Backbone interact. energy: -0.343
local terms energy: -170.453228
where:
bonds (distance) C4'-P energy: -35.459
bonds (distance) P-C4' energy: -32.557
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -45.831
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -526.405507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.405507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.210987 (E_RNA)
where:
Base-Base interactions energy: -353.126
where: short stacking energy: -165.954
Base-Backbone interact. energy: -0.704
local terms energy: -175.381741
where:
bonds (distance) C4'-P energy: -30.851
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -38.991
flat angles P-C4'-P energy: -26.017
tors. eta vs tors. theta energy: -51.528
Dist. restrs. and SS energy: 2.805 (S_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: 259
Temperature: 1.150000
Total energy: -404.165382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.165382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.187753 (E_RNA)
where:
Base-Base interactions energy: -264.936
where: short stacking energy: -125.143
Base-Backbone interact. energy: 0.754
local terms energy: -142.006206
where:
bonds (distance) C4'-P energy: -26.436
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -30.735
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -394.547037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.547037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.585587 (E_RNA)
where:
Base-Base interactions energy: -268.383
where: short stacking energy: -118.256
Base-Backbone interact. energy: -2.232
local terms energy: -125.970570
where:
bonds (distance) C4'-P energy: -32.367
bonds (distance) P-C4' energy: -20.471
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -7.247
tors. eta vs tors. theta energy: -33.518
Dist. restrs. and SS energy: 2.039 (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: 2
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -408.387298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.387298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.938354 (E_RNA)
where:
Base-Base interactions energy: -270.241
where: short stacking energy: -130.967
Base-Backbone interact. energy: -0.209
local terms energy: -139.488886
where:
bonds (distance) C4'-P energy: -33.818
bonds (distance) P-C4' energy: -25.835
flat angles C4'-P-C4' energy: -26.538
flat angles P-C4'-P energy: -13.507
tors. eta vs tors. theta energy: -39.792
Dist. restrs. and SS energy: 1.551 (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: 3
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -321.803810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.803810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.349943 (E_RNA)
where:
Base-Base interactions energy: -201.387
where: short stacking energy: -95.355
Base-Backbone interact. energy: -1.240
local terms energy: -122.722634
where:
bonds (distance) C4'-P energy: -19.210
bonds (distance) P-C4' energy: -30.301
flat angles C4'-P-C4' energy: -35.747
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -20.459
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -263.083674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.083674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.661869 (E_RNA)
where:
Base-Base interactions energy: -156.531
where: short stacking energy: -74.611
Base-Backbone interact. energy: -0.866
local terms energy: -108.264402
where:
bonds (distance) C4'-P energy: -19.137
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -26.598
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -14.346
Dist. restrs. and SS energy: 2.578 (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: 6
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -540.648732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.648732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.268434 (E_RNA)
where:
Base-Base interactions energy: -359.775
where: short stacking energy: -150.932
Base-Backbone interact. energy: -0.161
local terms energy: -183.332830
where:
bonds (distance) C4'-P energy: -38.445
bonds (distance) P-C4' energy: -34.812
flat angles C4'-P-C4' energy: -36.190
flat angles P-C4'-P energy: -26.413
tors. eta vs tors. theta energy: -47.473
Dist. restrs. and SS energy: 2.620 (S_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: 260
Temperature: 0.950000
Total energy: -519.365750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.365750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.005264 (E_RNA)
where:
Base-Base interactions energy: -338.056
where: short stacking energy: -154.057
Base-Backbone interact. energy: -0.018
local terms energy: -182.931857
where:
bonds (distance) C4'-P energy: -36.028
bonds (distance) P-C4' energy: -36.396
flat angles C4'-P-C4' energy: -40.047
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -46.707
Dist. restrs. and SS energy: 1.640 (S_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: 260
Temperature: 1.000000
Total energy: -535.555138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.555138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.983699 (E_RNA)
where:
Base-Base interactions energy: -358.224
where: short stacking energy: -156.452
Base-Backbone interact. energy: -0.567
local terms energy: -179.192896
where:
bonds (distance) C4'-P energy: -32.108
bonds (distance) P-C4' energy: -36.404
flat angles C4'-P-C4' energy: -38.822
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -50.157
Dist. restrs. and SS energy: 2.429 (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: 1
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -484.488085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.488085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.091004 (E_RNA)
where:
Base-Base interactions energy: -332.913
where: short stacking energy: -133.196
Base-Backbone interact. energy: -0.531
local terms energy: -154.808128
where:
bonds (distance) C4'-P energy: -24.301
bonds (distance) P-C4' energy: -31.193
flat angles C4'-P-C4' energy: -38.722
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -39.558
Dist. restrs. and SS energy: 3.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -517.061148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.061148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.251001 (E_RNA)
where:
Base-Base interactions energy: -364.286
where: short stacking energy: -152.276
Base-Backbone interact. energy: -0.857
local terms energy: -155.515371
where:
bonds (distance) C4'-P energy: -23.083
bonds (distance) P-C4' energy: -29.734
flat angles C4'-P-C4' energy: -33.895
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -47.593
Dist. restrs. and SS energy: 3.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -409.462742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.462742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.481545 (E_RNA)
where:
Base-Base interactions energy: -269.296
where: short stacking energy: -121.905
Base-Backbone interact. energy: -0.907
local terms energy: -142.278501
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -35.076
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -16.902
tors. eta vs tors. theta energy: -29.389
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -441.880025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.880025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.065564 (E_RNA)
where:
Base-Base interactions energy: -290.849
where: short stacking energy: -124.595
Base-Backbone interact. energy: 0.267
local terms energy: -154.483648
where:
bonds (distance) C4'-P energy: -31.963
bonds (distance) P-C4' energy: -34.987
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -20.392
tors. eta vs tors. theta energy: -35.143
Dist. restrs. and SS energy: 3.186 (S_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: 260
Temperature: 1.250000
Total energy: -390.111333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.111333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.562140 (E_RNA)
where:
Base-Base interactions energy: -257.647
where: short stacking energy: -105.449
Base-Backbone interact. energy: -0.581
local terms energy: -133.334326
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -29.974
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -30.341
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -360.116665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.116665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.543381 (E_RNA)
where:
Base-Base interactions energy: -235.533
where: short stacking energy: -102.368
Base-Backbone interact. energy: -0.799
local terms energy: -127.211919
where:
bonds (distance) C4'-P energy: -29.783
bonds (distance) P-C4' energy: -29.293
flat angles C4'-P-C4' energy: -21.224
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -26.771
Dist. restrs. and SS energy: 3.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -254.783555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.783555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.001994 (E_RNA)
where:
Base-Base interactions energy: -152.432
where: short stacking energy: -76.860
Base-Backbone interact. energy: 0.182
local terms energy: -105.162039
where:
bonds (distance) C4'-P energy: -23.850
bonds (distance) P-C4' energy: -24.760
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -9.535
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -559.202937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.202937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.720576 (E_RNA)
where:
Base-Base interactions energy: -379.100
where: short stacking energy: -167.064
Base-Backbone interact. energy: -0.286
local terms energy: -181.334521
where:
bonds (distance) C4'-P energy: -32.680
bonds (distance) P-C4' energy: -30.493
flat angles C4'-P-C4' energy: -36.278
flat angles P-C4'-P energy: -30.881
tors. eta vs tors. theta energy: -51.001
Dist. restrs. and SS energy: 1.518 (S_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: 261
Temperature: 0.950000
Total energy: -539.175599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.175599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.948588 (E_RNA)
where:
Base-Base interactions energy: -369.221
where: short stacking energy: -153.305
Base-Backbone interact. energy: -1.169
local terms energy: -171.558524
where:
bonds (distance) C4'-P energy: -29.134
bonds (distance) P-C4' energy: -32.966
flat angles C4'-P-C4' energy: -38.826
flat angles P-C4'-P energy: -24.812
tors. eta vs tors. theta energy: -45.820
Dist. restrs. and SS energy: 2.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -525.239067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.239067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.617374 (E_RNA)
where:
Base-Base interactions energy: -360.154
where: short stacking energy: -150.646
Base-Backbone interact. energy: 0.395
local terms energy: -167.858085
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -28.841
flat angles C4'-P-C4' energy: -40.015
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -47.199
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -527.827312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.827312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.978608 (E_RNA)
where:
Base-Base interactions energy: -363.021
where: short stacking energy: -153.850
Base-Backbone interact. energy: 0.026
local terms energy: -169.813974
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -31.228
flat angles C4'-P-C4' energy: -35.197
flat angles P-C4'-P energy: -29.655
tors. eta vs tors. theta energy: -46.108
Dist. restrs. and SS energy: 4.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -486.729341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.729341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.560231 (E_RNA)
where:
Base-Base interactions energy: -332.474
where: short stacking energy: -139.191
Base-Backbone interact. energy: -0.896
local terms energy: -155.189924
where:
bonds (distance) C4'-P energy: -32.420
bonds (distance) P-C4' energy: -20.947
flat angles C4'-P-C4' energy: -35.391
flat angles P-C4'-P energy: -22.886
tors. eta vs tors. theta energy: -43.547
Dist. restrs. and SS energy: 1.831 (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: 2
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -418.637579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.637579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.429001 (E_RNA)
where:
Base-Base interactions energy: -275.499
where: short stacking energy: -133.782
Base-Backbone interact. energy: -0.339
local terms energy: -144.591293
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -23.282
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -28.064
tors. eta vs tors. theta energy: -38.049
Dist. restrs. and SS energy: 1.791 (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: 5
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -397.698136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.698136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.692010 (E_RNA)
where:
Base-Base interactions energy: -259.613
where: short stacking energy: -110.718
Base-Backbone interact. energy: -0.328
local terms energy: -139.751158
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -30.523
flat angles C4'-P-C4' energy: -28.002
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -33.238
Dist. restrs. and SS energy: 1.994 (S_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: 261
Temperature: 1.250000
Total energy: -360.306493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.306493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.844484 (E_RNA)
where:
Base-Base interactions energy: -219.476
where: short stacking energy: -107.221
Base-Backbone interact. energy: -1.143
local terms energy: -142.225134
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -33.626
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -20.052
tors. eta vs tors. theta energy: -30.513
Dist. restrs. and SS energy: 2.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -368.000832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.000832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.003178 (E_RNA)
where:
Base-Base interactions energy: -237.356
where: short stacking energy: -97.156
Base-Backbone interact. energy: -0.954
local terms energy: -131.693258
where:
bonds (distance) C4'-P energy: -32.538
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -33.655
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -20.906
Dist. restrs. and SS energy: 2.002 (S_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: 261
Temperature: 1.350000
Total energy: -277.071278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.071278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.401180 (E_RNA)
where:
Base-Base interactions energy: -155.924
where: short stacking energy: -77.589
Base-Backbone interact. energy: -0.367
local terms energy: -124.110089
where:
bonds (distance) C4'-P energy: -29.287
bonds (distance) P-C4' energy: -37.429
flat angles C4'-P-C4' energy: -25.442
flat angles P-C4'-P energy: -15.669
tors. eta vs tors. theta energy: -16.282
Dist. restrs. and SS energy: 3.330 (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: 9
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -563.111005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.111005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.516375 (E_RNA)
where:
Base-Base interactions energy: -379.778
where: short stacking energy: -166.012
Base-Backbone interact. energy: -0.912
local terms energy: -186.826341
where:
bonds (distance) C4'-P energy: -35.950
bonds (distance) P-C4' energy: -37.193
flat angles C4'-P-C4' energy: -37.316
flat angles P-C4'-P energy: -27.597
tors. eta vs tors. theta energy: -48.771
Dist. restrs. and SS energy: 4.405 (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: 6
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -547.801217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.801217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.753364 (E_RNA)
where:
Base-Base interactions energy: -361.903
where: short stacking energy: -175.147
Base-Backbone interact. energy: -0.246
local terms energy: -187.604550
where:
bonds (distance) C4'-P energy: -30.857
bonds (distance) P-C4' energy: -36.870
flat angles C4'-P-C4' energy: -37.632
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -57.041
Dist. restrs. and SS energy: 1.952 (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: 8
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -539.788700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.788700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.628857 (E_RNA)
where:
Base-Base interactions energy: -374.346
where: short stacking energy: -164.749
Base-Backbone interact. energy: -0.943
local terms energy: -168.091702
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -30.220
flat angles C4'-P-C4' energy: -37.919
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -46.608
Dist. restrs. and SS energy: 2.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -518.830771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.830771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.748643 (E_RNA)
where:
Base-Base interactions energy: -343.786
where: short stacking energy: -146.988
Base-Backbone interact. energy: -0.691
local terms energy: -177.271605
where:
bonds (distance) C4'-P energy: -36.057
bonds (distance) P-C4' energy: -30.662
flat angles C4'-P-C4' energy: -37.712
flat angles P-C4'-P energy: -21.052
tors. eta vs tors. theta energy: -51.789
Dist. restrs. and SS energy: 2.918 (S_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: 262
Temperature: 1.100000
Total energy: -487.942961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.942961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.723279 (E_RNA)
where:
Base-Base interactions energy: -338.352
where: short stacking energy: -144.542
Base-Backbone interact. energy: -0.253
local terms energy: -151.118291
where:
bonds (distance) C4'-P energy: -27.288
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -19.010
tors. eta vs tors. theta energy: -41.624
Dist. restrs. and SS energy: 1.780 (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: 2
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -414.491280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.491280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.333487 (E_RNA)
where:
Base-Base interactions energy: -269.923
where: short stacking energy: -123.555
Base-Backbone interact. energy: -1.246
local terms energy: -146.164246
where:
bonds (distance) C4'-P energy: -28.112
bonds (distance) P-C4' energy: -29.007
flat angles C4'-P-C4' energy: -27.910
flat angles P-C4'-P energy: -26.895
tors. eta vs tors. theta energy: -34.241
Dist. restrs. and SS energy: 2.842 (S_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: 262
Temperature: 1.200000
Total energy: -391.565053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.565053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.428577 (E_RNA)
where:
Base-Base interactions energy: -258.957
where: short stacking energy: -117.640
Base-Backbone interact. energy: -0.364
local terms energy: -135.107765
where:
bonds (distance) C4'-P energy: -31.671
bonds (distance) P-C4' energy: -25.567
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -16.299
tors. eta vs tors. theta energy: -31.731
Dist. restrs. and SS energy: 2.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -395.228093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.228093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.302630 (E_RNA)
where:
Base-Base interactions energy: -250.623
where: short stacking energy: -105.829
Base-Backbone interact. energy: -0.715
local terms energy: -147.964173
where:
bonds (distance) C4'-P energy: -30.918
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -34.651
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -31.545
Dist. restrs. and SS energy: 4.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -336.585328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.585328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.669597 (E_RNA)
where:
Base-Base interactions energy: -220.146
where: short stacking energy: -97.578
Base-Backbone interact. energy: -0.632
local terms energy: -117.891747
where:
bonds (distance) C4'-P energy: -31.440
bonds (distance) P-C4' energy: -30.559
flat angles C4'-P-C4' energy: -21.710
flat angles P-C4'-P energy: -11.030
tors. eta vs tors. theta energy: -23.153
Dist. restrs. and SS energy: 2.084 (S_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: 262
Temperature: 1.350000
Total energy: -269.605344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.605344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.584952 (E_RNA)
where:
Base-Base interactions energy: -158.492
where: short stacking energy: -70.480
Base-Backbone interact. energy: -1.550
local terms energy: -111.542757
where:
bonds (distance) C4'-P energy: -29.188
bonds (distance) P-C4' energy: -27.372
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -18.728
tors. eta vs tors. theta energy: -6.695
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -562.762230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.762230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.723012 (E_RNA)
where:
Base-Base interactions energy: -375.058
where: short stacking energy: -168.419
Base-Backbone interact. energy: -0.279
local terms energy: -190.386253
where:
bonds (distance) C4'-P energy: -36.543
bonds (distance) P-C4' energy: -37.282
flat angles C4'-P-C4' energy: -37.959
flat angles P-C4'-P energy: -26.685
tors. eta vs tors. theta energy: -51.917
Dist. restrs. and SS energy: 2.961 (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: 6
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -550.327492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.327492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.054141 (E_RNA)
where:
Base-Base interactions energy: -374.502
where: short stacking energy: -167.208
Base-Backbone interact. energy: -0.114
local terms energy: -177.437802
where:
bonds (distance) C4'-P energy: -33.283
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -33.185
flat angles P-C4'-P energy: -27.618
tors. eta vs tors. theta energy: -51.919
Dist. restrs. and SS energy: 1.727 (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: 8
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -498.561745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.561745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.303972 (E_RNA)
where:
Base-Base interactions energy: -337.071
where: short stacking energy: -123.961
Base-Backbone interact. energy: -1.668
local terms energy: -161.565001
where:
bonds (distance) C4'-P energy: -29.581
bonds (distance) P-C4' energy: -36.249
flat angles C4'-P-C4' energy: -34.836
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -36.865
Dist. restrs. and SS energy: 1.742 (S_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: 263
Temperature: 1.050000
Total energy: -529.609333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.609333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.531247 (E_RNA)
where:
Base-Base interactions energy: -367.642
where: short stacking energy: -148.088
Base-Backbone interact. energy: -1.471
local terms energy: -163.417919
where:
bonds (distance) C4'-P energy: -32.496
bonds (distance) P-C4' energy: -31.709
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -27.578
tors. eta vs tors. theta energy: -40.269
Dist. restrs. and SS energy: 2.922 (S_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: 263
Temperature: 1.100000
Total energy: -481.903617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.903617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.580708 (E_RNA)
where:
Base-Base interactions energy: -316.463
where: short stacking energy: -135.723
Base-Backbone interact. energy: -0.494
local terms energy: -166.624273
where:
bonds (distance) C4'-P energy: -31.571
bonds (distance) P-C4' energy: -31.531
flat angles C4'-P-C4' energy: -34.206
flat angles P-C4'-P energy: -25.020
tors. eta vs tors. theta energy: -44.296
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -401.448653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.448653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.772059 (E_RNA)
where:
Base-Base interactions energy: -267.252
where: short stacking energy: -117.221
Base-Backbone interact. energy: -0.442
local terms energy: -135.077753
where:
bonds (distance) C4'-P energy: -26.696
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -23.664
flat angles P-C4'-P energy: -26.581
tors. eta vs tors. theta energy: -27.148
Dist. restrs. and SS energy: 1.323 (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: 2
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -413.722460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.722460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.084997 (E_RNA)
where:
Base-Base interactions energy: -267.950
where: short stacking energy: -140.008
Base-Backbone interact. energy: -0.300
local terms energy: -147.834738
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -24.431
flat angles C4'-P-C4' energy: -36.860
flat angles P-C4'-P energy: -26.182
tors. eta vs tors. theta energy: -39.726
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -384.000053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.000053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.852730 (E_RNA)
where:
Base-Base interactions energy: -247.380
where: short stacking energy: -106.021
Base-Backbone interact. energy: -0.344
local terms energy: -138.128625
where:
bonds (distance) C4'-P energy: -22.231
bonds (distance) P-C4' energy: -35.594
flat angles C4'-P-C4' energy: -27.049
flat angles P-C4'-P energy: -13.967
tors. eta vs tors. theta energy: -39.287
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -313.539382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.539382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.143781 (E_RNA)
where:
Base-Base interactions energy: -185.352
where: short stacking energy: -95.489
Base-Backbone interact. energy: -0.005
local terms energy: -129.786905
where:
bonds (distance) C4'-P energy: -31.178
bonds (distance) P-C4' energy: -28.219
flat angles C4'-P-C4' energy: -33.972
flat angles P-C4'-P energy: -13.275
tors. eta vs tors. theta energy: -23.143
Dist. restrs. and SS energy: 1.604 (S_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: 263
Temperature: 1.350000
Total energy: -245.779725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.779725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.708673 (E_RNA)
where:
Base-Base interactions energy: -144.741
where: short stacking energy: -68.723
Base-Backbone interact. energy: -0.216
local terms energy: -103.751901
where:
bonds (distance) C4'-P energy: -30.714
bonds (distance) P-C4' energy: -19.610
flat angles C4'-P-C4' energy: -34.957
flat angles P-C4'-P energy: -12.942
tors. eta vs tors. theta energy: -5.528
Dist. restrs. and SS energy: 2.929 (S_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: -569.220952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.220952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.934101 (E_RNA)
where:
Base-Base interactions energy: -389.195
where: short stacking energy: -172.014
Base-Backbone interact. energy: -0.049
local terms energy: -182.690111
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -32.691
flat angles C4'-P-C4' energy: -41.387
flat angles P-C4'-P energy: -25.736
tors. eta vs tors. theta energy: -56.350
Dist. restrs. and SS energy: 2.713 (S_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: 264
Temperature: 0.950000
Total energy: -565.489971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.489971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.250359 (E_RNA)
where:
Base-Base interactions energy: -387.309
where: short stacking energy: -164.790
Base-Backbone interact. energy: 1.164
local terms energy: -181.105443
where:
bonds (distance) C4'-P energy: -30.983
bonds (distance) P-C4' energy: -39.711
flat angles C4'-P-C4' energy: -34.493
flat angles P-C4'-P energy: -24.730
tors. eta vs tors. theta energy: -51.188
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -551.280704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.280704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.594411 (E_RNA)
where:
Base-Base interactions energy: -372.696
where: short stacking energy: -151.121
Base-Backbone interact. energy: -1.578
local terms energy: -180.320221
where:
bonds (distance) C4'-P energy: -32.183
bonds (distance) P-C4' energy: -39.404
flat angles C4'-P-C4' energy: -33.834
flat angles P-C4'-P energy: -23.206
tors. eta vs tors. theta energy: -51.692
Dist. restrs. and SS energy: 3.314 (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: 8
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -512.838052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.838052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.540257 (E_RNA)
where:
Base-Base interactions energy: -361.761
where: short stacking energy: -145.681
Base-Backbone interact. energy: 0.786
local terms energy: -153.565774
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -31.523
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -15.764
tors. eta vs tors. theta energy: -42.647
Dist. restrs. and SS energy: 1.702 (S_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: 264
Temperature: 1.100000
Total energy: -501.486982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.486982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.546686 (E_RNA)
where:
Base-Base interactions energy: -347.953
where: short stacking energy: -147.314
Base-Backbone interact. energy: -0.080
local terms energy: -155.513988
where:
bonds (distance) C4'-P energy: -29.347
bonds (distance) P-C4' energy: -30.660
flat angles C4'-P-C4' energy: -28.101
flat angles P-C4'-P energy: -19.782
tors. eta vs tors. theta energy: -47.624
Dist. restrs. and SS energy: 2.060 (S_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: 264
Temperature: 1.150000
Total energy: -407.645701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.645701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.440191 (E_RNA)
where:
Base-Base interactions energy: -266.526
where: short stacking energy: -107.020
Base-Backbone interact. energy: -0.412
local terms energy: -143.502318
where:
bonds (distance) C4'-P energy: -25.922
bonds (distance) P-C4' energy: -33.504
flat angles C4'-P-C4' energy: -36.318
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -25.594
Dist. restrs. and SS energy: 2.794 (S_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: 264
Temperature: 1.200000
Total energy: -414.741089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.741089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.425685 (E_RNA)
where:
Base-Base interactions energy: -283.113
where: short stacking energy: -118.431
Base-Backbone interact. energy: -0.461
local terms energy: -132.851704
where:
bonds (distance) C4'-P energy: -24.772
bonds (distance) P-C4' energy: -23.354
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -19.239
tors. eta vs tors. theta energy: -31.715
Dist. restrs. and SS energy: 1.685 (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: 2
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -373.168046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.168046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.217568 (E_RNA)
where:
Base-Base interactions energy: -238.572
where: short stacking energy: -109.487
Base-Backbone interact. energy: -0.403
local terms energy: -137.242704
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -35.358
flat angles C4'-P-C4' energy: -23.958
flat angles P-C4'-P energy: -21.397
tors. eta vs tors. theta energy: -31.444
Dist. restrs. and SS energy: 3.050 (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: 4
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -284.837179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.837179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.194798 (E_RNA)
where:
Base-Base interactions energy: -174.313
where: short stacking energy: -82.553
Base-Backbone interact. energy: 0.525
local terms energy: -116.489165
where:
bonds (distance) C4'-P energy: -26.961
bonds (distance) P-C4' energy: -32.909
flat angles C4'-P-C4' energy: -24.976
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -13.696
Dist. restrs. and SS energy: 3.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -255.953491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.953491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.960839 (E_RNA)
where:
Base-Base interactions energy: -148.572
where: short stacking energy: -93.845
Base-Backbone interact. energy: -0.944
local terms energy: -108.444834
where:
bonds (distance) C4'-P energy: -25.185
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -25.789
flat angles P-C4'-P energy: -13.371
tors. eta vs tors. theta energy: -15.930
Dist. restrs. and SS energy: 2.007 (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: 6
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -551.759607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.759607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.953214 (E_RNA)
where:
Base-Base interactions energy: -358.825
where: short stacking energy: -157.137
Base-Backbone interact. energy: -0.019
local terms energy: -195.109648
where:
bonds (distance) C4'-P energy: -32.297
bonds (distance) P-C4' energy: -39.175
flat angles C4'-P-C4' energy: -42.324
flat angles P-C4'-P energy: -29.408
tors. eta vs tors. theta energy: -51.905
Dist. restrs. and SS energy: 2.194 (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: 1
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -570.977228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.977228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.572017 (E_RNA)
where:
Base-Base interactions energy: -397.547
where: short stacking energy: -182.597
Base-Backbone interact. energy: -0.179
local terms energy: -174.845851
where:
bonds (distance) C4'-P energy: -30.045
bonds (distance) P-C4' energy: -33.203
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -55.266
Dist. restrs. and SS energy: 1.595 (S_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: 265
Temperature: 1.000000
Total energy: -553.553338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.553338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.700051 (E_RNA)
where:
Base-Base interactions energy: -374.415
where: short stacking energy: -159.087
Base-Backbone interact. energy: -0.091
local terms energy: -182.193380
where:
bonds (distance) C4'-P energy: -34.052
bonds (distance) P-C4' energy: -37.911
flat angles C4'-P-C4' energy: -37.131
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -47.657
Dist. restrs. and SS energy: 3.147 (S_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: 265
Temperature: 1.050000
Total energy: -532.502826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.502826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.877711 (E_RNA)
where:
Base-Base interactions energy: -369.202
where: short stacking energy: -148.362
Base-Backbone interact. energy: -1.736
local terms energy: -164.949930
where:
bonds (distance) C4'-P energy: -31.870
bonds (distance) P-C4' energy: -29.302
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -25.838
tors. eta vs tors. theta energy: -47.043
Dist. restrs. and SS energy: 3.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -491.837120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.837120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.779735 (E_RNA)
where:
Base-Base interactions energy: -333.369
where: short stacking energy: -142.225
Base-Backbone interact. energy: -0.213
local terms energy: -160.197979
where:
bonds (distance) C4'-P energy: -30.413
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -45.126
Dist. restrs. and SS energy: 1.943 (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: 3
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -408.306249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.306249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.398010 (E_RNA)
where:
Base-Base interactions energy: -256.022
where: short stacking energy: -120.790
Base-Backbone interact. energy: -0.125
local terms energy: -155.251913
where:
bonds (distance) C4'-P energy: -33.781
bonds (distance) P-C4' energy: -35.872
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -31.574
Dist. restrs. and SS energy: 3.092 (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: 5
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -382.888774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.888774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.702313 (E_RNA)
where:
Base-Base interactions energy: -246.342
where: short stacking energy: -96.669
Base-Backbone interact. energy: -0.319
local terms energy: -140.041538
where:
bonds (distance) C4'-P energy: -26.805
bonds (distance) P-C4' energy: -25.169
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -29.475
tors. eta vs tors. theta energy: -28.837
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -393.548751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.548751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.492164 (E_RNA)
where:
Base-Base interactions energy: -253.815
where: short stacking energy: -119.642
Base-Backbone interact. energy: -0.672
local terms energy: -141.006045
where:
bonds (distance) C4'-P energy: -28.745
bonds (distance) P-C4' energy: -30.646
flat angles C4'-P-C4' energy: -34.012
flat angles P-C4'-P energy: -17.638
tors. eta vs tors. theta energy: -29.965
Dist. restrs. and SS energy: 1.943 (S_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: -299.828804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.828804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.547456 (E_RNA)
where:
Base-Base interactions energy: -171.987
where: short stacking energy: -99.788
Base-Backbone interact. energy: -0.219
local terms energy: -129.341106
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -34.481
flat angles C4'-P-C4' energy: -26.084
flat angles P-C4'-P energy: -20.791
tors. eta vs tors. theta energy: -21.572
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -256.233965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.233965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.683682 (E_RNA)
where:
Base-Base interactions energy: -151.800
where: short stacking energy: -71.561
Base-Backbone interact. energy: -0.574
local terms energy: -106.310518
where:
bonds (distance) C4'-P energy: -22.670
bonds (distance) P-C4' energy: -27.635
flat angles C4'-P-C4' energy: -25.652
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -9.735
Dist. restrs. and SS energy: 2.450 (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: 1
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -566.822911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.822911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.320028 (E_RNA)
where:
Base-Base interactions energy: -382.330
where: short stacking energy: -167.606
Base-Backbone interact. energy: -0.055
local terms energy: -186.933118
where:
bonds (distance) C4'-P energy: -34.533
bonds (distance) P-C4' energy: -36.137
flat angles C4'-P-C4' energy: -38.280
flat angles P-C4'-P energy: -25.714
tors. eta vs tors. theta energy: -52.269
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -562.435400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.435400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.516130 (E_RNA)
where:
Base-Base interactions energy: -377.998
where: short stacking energy: -164.803
Base-Backbone interact. energy: 0.528
local terms energy: -188.045769
where:
bonds (distance) C4'-P energy: -32.735
bonds (distance) P-C4' energy: -37.738
flat angles C4'-P-C4' energy: -38.455
flat angles P-C4'-P energy: -24.093
tors. eta vs tors. theta energy: -55.025
Dist. restrs. and SS energy: 3.081 (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: 9
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -556.494617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.494617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.064285 (E_RNA)
where:
Base-Base interactions energy: -384.394
where: short stacking energy: -162.235
Base-Backbone interact. energy: -0.278
local terms energy: -173.392353
where:
bonds (distance) C4'-P energy: -37.290
bonds (distance) P-C4' energy: -23.727
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -29.336
tors. eta vs tors. theta energy: -50.500
Dist. restrs. and SS energy: 1.570 (S_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: 266
Temperature: 1.050000
Total energy: -493.019235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.019235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.043522 (E_RNA)
where:
Base-Base interactions energy: -334.198
where: short stacking energy: -135.037
Base-Backbone interact. energy: 0.039
local terms energy: -160.883944
where:
bonds (distance) C4'-P energy: -26.891
bonds (distance) P-C4' energy: -31.961
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -25.752
tors. eta vs tors. theta energy: -42.707
Dist. restrs. and SS energy: 2.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -491.922111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.922111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.700352 (E_RNA)
where:
Base-Base interactions energy: -342.597
where: short stacking energy: -151.699
Base-Backbone interact. energy: -0.584
local terms energy: -150.519814
where:
bonds (distance) C4'-P energy: -17.929
bonds (distance) P-C4' energy: -30.528
flat angles C4'-P-C4' energy: -37.139
flat angles P-C4'-P energy: -20.056
tors. eta vs tors. theta energy: -44.868
Dist. restrs. and SS energy: 1.778 (S_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: 266
Temperature: 1.150000
Total energy: -405.167699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.167699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.487560 (E_RNA)
where:
Base-Base interactions energy: -268.504
where: short stacking energy: -126.373
Base-Backbone interact. energy: -0.017
local terms energy: -138.966073
where:
bonds (distance) C4'-P energy: -29.570
bonds (distance) P-C4' energy: -29.845
flat angles C4'-P-C4' energy: -24.924
flat angles P-C4'-P energy: -17.042
tors. eta vs tors. theta energy: -37.585
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -371.442775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.442775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.042981 (E_RNA)
where:
Base-Base interactions energy: -223.512
where: short stacking energy: -111.469
Base-Backbone interact. energy: -0.511
local terms energy: -150.020189
where:
bonds (distance) C4'-P energy: -32.878
bonds (distance) P-C4' energy: -32.585
flat angles C4'-P-C4' energy: -27.887
flat angles P-C4'-P energy: -21.893
tors. eta vs tors. theta energy: -34.778
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -383.650251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.650251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.129617 (E_RNA)
where:
Base-Base interactions energy: -246.438
where: short stacking energy: -100.182
Base-Backbone interact. energy: 0.998
local terms energy: -141.689630
where:
bonds (distance) C4'-P energy: -23.718
bonds (distance) P-C4' energy: -33.485
flat angles C4'-P-C4' energy: -27.554
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -33.757
Dist. restrs. and SS energy: 3.479 (S_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: -277.815421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.815421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.267100 (E_RNA)
where:
Base-Base interactions energy: -151.659
where: short stacking energy: -74.253
Base-Backbone interact. energy: 1.308
local terms energy: -129.916319
where:
bonds (distance) C4'-P energy: -34.340
bonds (distance) P-C4' energy: -30.890
flat angles C4'-P-C4' energy: -24.548
flat angles P-C4'-P energy: -19.215
tors. eta vs tors. theta energy: -20.923
Dist. restrs. and SS energy: 2.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -256.195811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.195811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.004379 (E_RNA)
where:
Base-Base interactions energy: -157.750
where: short stacking energy: -71.372
Base-Backbone interact. energy: 0.131
local terms energy: -101.386143
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -35.326
flat angles P-C4'-P energy: -5.253
tors. eta vs tors. theta energy: -12.135
Dist. restrs. and SS energy: 2.809 (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: 1
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -563.118176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.118176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.878051 (E_RNA)
where:
Base-Base interactions energy: -382.517
where: short stacking energy: -165.704
Base-Backbone interact. energy: -0.149
local terms energy: -183.226698
where:
bonds (distance) C4'-P energy: -33.210
bonds (distance) P-C4' energy: -32.255
flat angles C4'-P-C4' energy: -41.028
flat angles P-C4'-P energy: -25.071
tors. eta vs tors. theta energy: -51.663
Dist. restrs. and SS energy: 2.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -563.371562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.371562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.399599 (E_RNA)
where:
Base-Base interactions energy: -391.252
where: short stacking energy: -172.431
Base-Backbone interact. energy: -0.182
local terms energy: -173.965640
where:
bonds (distance) C4'-P energy: -23.934
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -36.247
flat angles P-C4'-P energy: -27.636
tors. eta vs tors. theta energy: -54.317
Dist. restrs. and SS energy: 2.028 (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: 9
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -534.470666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.470666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.559618 (E_RNA)
where:
Base-Base interactions energy: -360.210
where: short stacking energy: -153.489
Base-Backbone interact. energy: -0.153
local terms energy: -176.197208
where:
bonds (distance) C4'-P energy: -33.843
bonds (distance) P-C4' energy: -33.245
flat angles C4'-P-C4' energy: -37.362
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -46.498
Dist. restrs. and SS energy: 2.089 (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: 10
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -493.484347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.484347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.681365 (E_RNA)
where:
Base-Base interactions energy: -332.576
where: short stacking energy: -149.612
Base-Backbone interact. energy: -0.105
local terms energy: -162.000669
where:
bonds (distance) C4'-P energy: -35.327
bonds (distance) P-C4' energy: -25.891
flat angles C4'-P-C4' energy: -35.053
flat angles P-C4'-P energy: -17.931
tors. eta vs tors. theta energy: -47.798
Dist. restrs. and SS energy: 1.197 (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: 8
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -488.577013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.577013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.369028 (E_RNA)
where:
Base-Base interactions energy: -338.814
where: short stacking energy: -146.202
Base-Backbone interact. energy: -0.464
local terms energy: -151.090836
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -31.815
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -18.876
tors. eta vs tors. theta energy: -38.977
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -415.814699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.814699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.809089 (E_RNA)
where:
Base-Base interactions energy: -279.744
where: short stacking energy: -128.982
Base-Backbone interact. energy: -0.289
local terms energy: -138.776651
where:
bonds (distance) C4'-P energy: -22.484
bonds (distance) P-C4' energy: -19.187
flat angles C4'-P-C4' energy: -33.413
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -38.997
Dist. restrs. and SS energy: 2.994 (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: 2
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -369.636193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.636193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.928493 (E_RNA)
where:
Base-Base interactions energy: -234.209
where: short stacking energy: -106.841
Base-Backbone interact. energy: -0.230
local terms energy: -138.490029
where:
bonds (distance) C4'-P energy: -25.211
bonds (distance) P-C4' energy: -32.536
flat angles C4'-P-C4' energy: -36.780
flat angles P-C4'-P energy: -17.499
tors. eta vs tors. theta energy: -26.464
Dist. restrs. and SS energy: 3.292 (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: 5
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -394.352537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.352537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.394935 (E_RNA)
where:
Base-Base interactions energy: -244.142
where: short stacking energy: -111.576
Base-Backbone interact. energy: -0.758
local terms energy: -151.494893
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -33.050
flat angles C4'-P-C4' energy: -33.783
flat angles P-C4'-P energy: -25.538
tors. eta vs tors. theta energy: -32.844
Dist. restrs. and SS energy: 2.042 (S_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: 267
Temperature: 1.300000
Total energy: -276.132534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.132534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.404275 (E_RNA)
where:
Base-Base interactions energy: -149.099
where: short stacking energy: -77.680
Base-Backbone interact. energy: -2.036
local terms energy: -126.269599
where:
bonds (distance) C4'-P energy: -33.690
bonds (distance) P-C4' energy: -35.444
flat angles C4'-P-C4' energy: -26.805
flat angles P-C4'-P energy: -16.693
tors. eta vs tors. theta energy: -13.638
Dist. restrs. and SS energy: 1.272 (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: 7
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -265.104999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.104999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.544889 (E_RNA)
where:
Base-Base interactions energy: -170.639
where: short stacking energy: -74.227
Base-Backbone interact. energy: 0.590
local terms energy: -96.495532
where:
bonds (distance) C4'-P energy: -16.717
bonds (distance) P-C4' energy: -27.224
flat angles C4'-P-C4' energy: -20.722
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -7.398
Dist. restrs. and SS energy: 1.440 (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: 1
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -552.634301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.634301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.084982 (E_RNA)
where:
Base-Base interactions energy: -378.885
where: short stacking energy: -161.590
Base-Backbone interact. energy: -0.516
local terms energy: -174.703376
where:
bonds (distance) C4'-P energy: -33.526
bonds (distance) P-C4' energy: -33.580
flat angles C4'-P-C4' energy: -41.045
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -47.339
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -551.178158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.178158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.365794 (E_RNA)
where:
Base-Base interactions energy: -360.695
where: short stacking energy: -174.702
Base-Backbone interact. energy: -0.016
local terms energy: -192.654609
where:
bonds (distance) C4'-P energy: -36.333
bonds (distance) P-C4' energy: -35.737
flat angles C4'-P-C4' energy: -37.363
flat angles P-C4'-P energy: -28.895
tors. eta vs tors. theta energy: -54.326
Dist. restrs. and SS energy: 2.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -519.700672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.700672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.910668 (E_RNA)
where:
Base-Base interactions energy: -344.953
where: short stacking energy: -155.094
Base-Backbone interact. energy: -1.254
local terms energy: -175.703359
where:
bonds (distance) C4'-P energy: -32.603
bonds (distance) P-C4' energy: -34.062
flat angles C4'-P-C4' energy: -34.080
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -51.933
Dist. restrs. and SS energy: 2.210 (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: 9
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -503.197201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.197201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.987404 (E_RNA)
where:
Base-Base interactions energy: -326.966
where: short stacking energy: -137.342
Base-Backbone interact. energy: 0.452
local terms energy: -179.472962
where:
bonds (distance) C4'-P energy: -26.994
bonds (distance) P-C4' energy: -38.951
flat angles C4'-P-C4' energy: -36.071
flat angles P-C4'-P energy: -28.922
tors. eta vs tors. theta energy: -48.535
Dist. restrs. and SS energy: 2.790 (S_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: 268
Temperature: 1.100000
Total energy: -482.779087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.779087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.644379 (E_RNA)
where:
Base-Base interactions energy: -330.199
where: short stacking energy: -141.757
Base-Backbone interact. energy: 0.731
local terms energy: -156.188436
where:
bonds (distance) C4'-P energy: -31.086
bonds (distance) P-C4' energy: -35.487
flat angles C4'-P-C4' energy: -23.733
flat angles P-C4'-P energy: -21.875
tors. eta vs tors. theta energy: -44.007
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -421.775802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.775802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.588758 (E_RNA)
where:
Base-Base interactions energy: -273.090
where: short stacking energy: -119.376
Base-Backbone interact. energy: -0.667
local terms energy: -151.063169
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -37.777
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -19.491
tors. eta vs tors. theta energy: -32.792
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -405.189487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.189487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.204243 (E_RNA)
where:
Base-Base interactions energy: -265.047
where: short stacking energy: -116.232
Base-Backbone interact. energy: -0.789
local terms energy: -141.368154
where:
bonds (distance) C4'-P energy: -25.161
bonds (distance) P-C4' energy: -21.976
flat angles C4'-P-C4' energy: -36.933
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -36.596
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -348.336033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.336033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.301644 (E_RNA)
where:
Base-Base interactions energy: -230.696
where: short stacking energy: -123.067
Base-Backbone interact. energy: -0.198
local terms energy: -119.407370
where:
bonds (distance) C4'-P energy: -21.997
bonds (distance) P-C4' energy: -30.039
flat angles C4'-P-C4' energy: -28.827
flat angles P-C4'-P energy: -7.302
tors. eta vs tors. theta energy: -31.243
Dist. restrs. and SS energy: 1.966 (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: 7
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -276.262823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.262823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.192262 (E_RNA)
where:
Base-Base interactions energy: -150.615
where: short stacking energy: -79.545
Base-Backbone interact. energy: -0.929
local terms energy: -126.110861
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -33.429
flat angles C4'-P-C4' energy: -23.242
flat angles P-C4'-P energy: -21.618
tors. eta vs tors. theta energy: -22.121
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -247.051908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.051908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.110589 (E_RNA)
where:
Base-Base interactions energy: -134.320
where: short stacking energy: -68.381
Base-Backbone interact. energy: -0.249
local terms energy: -115.542151
where:
bonds (distance) C4'-P energy: -25.740
bonds (distance) P-C4' energy: -31.915
flat angles C4'-P-C4' energy: -25.408
flat angles P-C4'-P energy: -18.140
tors. eta vs tors. theta energy: -14.340
Dist. restrs. and SS energy: 3.059 (S_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: 269
Temperature: 0.900000
Total energy: -565.059417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.059417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.448976 (E_RNA)
where:
Base-Base interactions energy: -387.497
where: short stacking energy: -171.787
Base-Backbone interact. energy: 0.688
local terms energy: -179.640544
where:
bonds (distance) C4'-P energy: -29.929
bonds (distance) P-C4' energy: -35.743
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -27.737
tors. eta vs tors. theta energy: -52.315
Dist. restrs. and SS energy: 1.390 (S_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: -550.636627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.636627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.836308 (E_RNA)
where:
Base-Base interactions energy: -377.005
where: short stacking energy: -168.026
Base-Backbone interact. energy: -0.178
local terms energy: -176.653162
where:
bonds (distance) C4'-P energy: -33.729
bonds (distance) P-C4' energy: -29.170
flat angles C4'-P-C4' energy: -36.087
flat angles P-C4'-P energy: -25.114
tors. eta vs tors. theta energy: -52.554
Dist. restrs. and SS energy: 3.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -516.283503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.283503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.803804 (E_RNA)
where:
Base-Base interactions energy: -346.592
where: short stacking energy: -144.429
Base-Backbone interact. energy: -0.554
local terms energy: -171.657193
where:
bonds (distance) C4'-P energy: -36.249
bonds (distance) P-C4' energy: -33.657
flat angles C4'-P-C4' energy: -33.767
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -42.545
Dist. restrs. and SS energy: 2.520 (S_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: 269
Temperature: 1.050000
Total energy: -508.486570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.486570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.838556 (E_RNA)
where:
Base-Base interactions energy: -354.745
where: short stacking energy: -155.086
Base-Backbone interact. energy: 2.553
local terms energy: -159.077663
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -32.428
flat angles C4'-P-C4' energy: -33.174
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -44.792
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -464.632612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.632612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.435054 (E_RNA)
where:
Base-Base interactions energy: -316.941
where: short stacking energy: -154.090
Base-Backbone interact. energy: -0.212
local terms energy: -150.282019
where:
bonds (distance) C4'-P energy: -31.542
bonds (distance) P-C4' energy: -31.164
flat angles C4'-P-C4' energy: -26.031
flat angles P-C4'-P energy: -18.633
tors. eta vs tors. theta energy: -42.912
Dist. restrs. and SS energy: 2.802 (S_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: 269
Temperature: 1.150000
Total energy: -409.861677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.861677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.197085 (E_RNA)
where:
Base-Base interactions energy: -278.301
where: short stacking energy: -124.042
Base-Backbone interact. energy: -0.508
local terms energy: -138.752469
where:
bonds (distance) C4'-P energy: -25.669
bonds (distance) P-C4' energy: -33.756
flat angles C4'-P-C4' energy: -34.863
flat angles P-C4'-P energy: -14.493
tors. eta vs tors. theta energy: -29.972
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.365 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -418.975556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.975556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.742611 (E_RNA)
where:
Base-Base interactions energy: -265.211
where: short stacking energy: -119.744
Base-Backbone interact. energy: -0.717
local terms energy: -154.814563
where:
bonds (distance) C4'-P energy: -34.440
bonds (distance) P-C4' energy: -34.228
flat angles C4'-P-C4' energy: -34.289
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -32.274
Dist. restrs. and SS energy: 1.767 (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: 269
Temperature: 1.250000
Total energy: -346.766822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.766822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.247622 (E_RNA)
where:
Base-Base interactions energy: -220.644
where: short stacking energy: -100.769
Base-Backbone interact. energy: -0.219
local terms energy: -127.384851
where:
bonds (distance) C4'-P energy: -26.000
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -24.634
flat angles P-C4'-P energy: -23.037
tors. eta vs tors. theta energy: -25.232
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -285.684983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.684983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.490049 (E_RNA)
where:
Base-Base interactions energy: -169.392
where: short stacking energy: -82.868
Base-Backbone interact. energy: -0.273
local terms energy: -118.824954
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -23.297
flat angles P-C4'-P energy: -19.761
tors. eta vs tors. theta energy: -20.106
Dist. restrs. and SS energy: 2.805 (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: 4
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -285.862910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.862910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.725951 (E_RNA)
where:
Base-Base interactions energy: -174.737
where: short stacking energy: -98.875
Base-Backbone interact. energy: -0.467
local terms energy: -112.521445
where:
bonds (distance) C4'-P energy: -25.088
bonds (distance) P-C4' energy: -15.918
flat angles C4'-P-C4' energy: -23.412
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -26.643
Dist. restrs. and SS energy: 1.863 (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: 1
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -555.205805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.205805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.413892 (E_RNA)
where:
Base-Base interactions energy: -381.759
where: short stacking energy: -173.814
Base-Backbone interact. energy: -0.088
local terms energy: -175.567090
where:
bonds (distance) C4'-P energy: -37.816
bonds (distance) P-C4' energy: -29.361
flat angles C4'-P-C4' energy: -32.724
flat angles P-C4'-P energy: -23.096
tors. eta vs tors. theta energy: -52.571
Dist. restrs. and SS energy: 2.208 (S_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: -536.743903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.743903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.364063 (E_RNA)
where:
Base-Base interactions energy: -364.867
where: short stacking energy: -150.321
Base-Backbone interact. energy: -0.087
local terms energy: -174.410795
where:
bonds (distance) C4'-P energy: -35.384
bonds (distance) P-C4' energy: -34.080
flat angles C4'-P-C4' energy: -37.000
flat angles P-C4'-P energy: -25.475
tors. eta vs tors. theta energy: -42.472
Dist. restrs. and SS energy: 2.620 (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: 10
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -520.818560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.818560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.160459 (E_RNA)
where:
Base-Base interactions energy: -349.184
where: short stacking energy: -154.855
Base-Backbone interact. energy: -0.493
local terms energy: -173.483589
where:
bonds (distance) C4'-P energy: -31.875
bonds (distance) P-C4' energy: -25.835
flat angles C4'-P-C4' energy: -37.732
flat angles P-C4'-P energy: -24.761
tors. eta vs tors. theta energy: -53.282
Dist. restrs. and SS energy: 2.342 (S_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: 270
Temperature: 1.050000
Total energy: -519.332618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.332618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.360273 (E_RNA)
where:
Base-Base interactions energy: -351.861
where: short stacking energy: -140.802
Base-Backbone interact. energy: 3.501
local terms energy: -173.029157
where:
bonds (distance) C4'-P energy: -34.894
bonds (distance) P-C4' energy: -31.274
flat angles C4'-P-C4' energy: -33.418
flat angles P-C4'-P energy: -28.075
tors. eta vs tors. theta energy: -45.368
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -440.099693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.099693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.036623 (E_RNA)
where:
Base-Base interactions energy: -297.996
where: short stacking energy: -132.261
Base-Backbone interact. energy: -1.887
local terms energy: -143.253745
where:
bonds (distance) C4'-P energy: -25.020
bonds (distance) P-C4' energy: -28.634
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -17.710
tors. eta vs tors. theta energy: -42.189
Dist. restrs. and SS energy: 2.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -435.330702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.330702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.864272 (E_RNA)
where:
Base-Base interactions energy: -284.462
where: short stacking energy: -130.339
Base-Backbone interact. energy: -0.179
local terms energy: -152.223247
where:
bonds (distance) C4'-P energy: -31.654
bonds (distance) P-C4' energy: -32.681
flat angles C4'-P-C4' energy: -33.572
flat angles P-C4'-P energy: -19.366
tors. eta vs tors. theta energy: -34.951
Dist. restrs. and SS energy: 1.534 (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: 2
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -352.632041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.632041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.156906 (E_RNA)
where:
Base-Base interactions energy: -216.711
where: short stacking energy: -109.125
Base-Backbone interact. energy: -0.461
local terms energy: -137.963822
where:
bonds (distance) C4'-P energy: -31.928
bonds (distance) P-C4' energy: -34.357
flat angles C4'-P-C4' energy: -28.615
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -24.282
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -404.986777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.986777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.387651 (E_RNA)
where:
Base-Base interactions energy: -254.767
where: short stacking energy: -127.944
Base-Backbone interact. energy: -0.646
local terms energy: -151.974709
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -24.617
flat angles C4'-P-C4' energy: -34.415
flat angles P-C4'-P energy: -28.050
tors. eta vs tors. theta energy: -39.208
Dist. restrs. and SS energy: 2.401 (S_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: 270
Temperature: 1.300000
Total energy: -301.775848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.775848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.026427 (E_RNA)
where:
Base-Base interactions energy: -177.457
where: short stacking energy: -91.944
Base-Backbone interact. energy: 0.211
local terms energy: -127.780026
where:
bonds (distance) C4'-P energy: -28.223
bonds (distance) P-C4' energy: -29.860
flat angles C4'-P-C4' energy: -25.041
flat angles P-C4'-P energy: -21.052
tors. eta vs tors. theta energy: -23.604
Dist. restrs. and SS energy: 3.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -276.260287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.260287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.846535 (E_RNA)
where:
Base-Base interactions energy: -160.423
where: short stacking energy: -73.779
Base-Backbone interact. energy: -0.738
local terms energy: -117.685662
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -33.962
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -16.248
tors. eta vs tors. theta energy: -8.964
Dist. restrs. and SS energy: 2.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -568.572293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.572293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.986242 (E_RNA)
where:
Base-Base interactions energy: -395.366
where: short stacking energy: -163.131
Base-Backbone interact. energy: -1.673
local terms energy: -173.946932
where:
bonds (distance) C4'-P energy: -29.216
bonds (distance) P-C4' energy: -35.350
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -26.785
tors. eta vs tors. theta energy: -53.743
Dist. restrs. and SS energy: 2.414 (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: 10
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -538.996110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.996110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.152155 (E_RNA)
where:
Base-Base interactions energy: -359.103
where: short stacking energy: -165.486
Base-Backbone interact. energy: -0.183
local terms energy: -180.866341
where:
bonds (distance) C4'-P energy: -33.193
bonds (distance) P-C4' energy: -36.067
flat angles C4'-P-C4' energy: -41.474
flat angles P-C4'-P energy: -20.764
tors. eta vs tors. theta energy: -49.370
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -537.204980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.204980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.104871 (E_RNA)
where:
Base-Base interactions energy: -361.295
where: short stacking energy: -149.194
Base-Backbone interact. energy: -0.080
local terms energy: -177.730181
where:
bonds (distance) C4'-P energy: -34.143
bonds (distance) P-C4' energy: -29.099
flat angles C4'-P-C4' energy: -37.612
flat angles P-C4'-P energy: -30.256
tors. eta vs tors. theta energy: -46.620
Dist. restrs. and SS energy: 1.900 (S_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: 271
Temperature: 1.050000
Total energy: -528.819457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.819457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.347732 (E_RNA)
where:
Base-Base interactions energy: -368.134
where: short stacking energy: -144.892
Base-Backbone interact. energy: -0.521
local terms energy: -164.311233
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -50.521
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -428.311475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.311475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.512528 (E_RNA)
where:
Base-Base interactions energy: -277.665
where: short stacking energy: -127.982
Base-Backbone interact. energy: -0.069
local terms energy: -153.890494
where:
bonds (distance) C4'-P energy: -33.590
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -32.625
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -32.764
Dist. restrs. and SS energy: 3.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -416.391579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.391579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.125226 (E_RNA)
where:
Base-Base interactions energy: -276.558
where: short stacking energy: -132.619
Base-Backbone interact. energy: -0.279
local terms energy: -141.288888
where:
bonds (distance) C4'-P energy: -29.737
bonds (distance) P-C4' energy: -22.120
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -19.059
tors. eta vs tors. theta energy: -37.029
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -361.787085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.787085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.371984 (E_RNA)
where:
Base-Base interactions energy: -219.973
where: short stacking energy: -107.547
Base-Backbone interact. energy: 0.406
local terms energy: -144.805394
where:
bonds (distance) C4'-P energy: -29.517
bonds (distance) P-C4' energy: -37.285
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -26.953
Dist. restrs. and SS energy: 2.585 (S_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: 271
Temperature: 1.250000
Total energy: -390.441811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.441811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.476307 (E_RNA)
where:
Base-Base interactions energy: -256.306
where: short stacking energy: -115.090
Base-Backbone interact. energy: -1.423
local terms energy: -134.747543
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -26.029
flat angles C4'-P-C4' energy: -33.045
flat angles P-C4'-P energy: -18.845
tors. eta vs tors. theta energy: -27.158
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -307.739522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.739522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.663982 (E_RNA)
where:
Base-Base interactions energy: -179.222
where: short stacking energy: -84.615
Base-Backbone interact. energy: -0.870
local terms energy: -129.571687
where:
bonds (distance) C4'-P energy: -26.967
bonds (distance) P-C4' energy: -31.859
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -24.911
tors. eta vs tors. theta energy: -15.571
Dist. restrs. and SS energy: 1.924 (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: 7
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -282.259580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.259580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.921393 (E_RNA)
where:
Base-Base interactions energy: -177.952
where: short stacking energy: -96.090
Base-Backbone interact. energy: 7.919
local terms energy: -114.888483
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -31.021
flat angles C4'-P-C4' energy: -23.994
flat angles P-C4'-P energy: -17.669
tors. eta vs tors. theta energy: -20.964
Dist. restrs. and SS energy: 2.662 (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: 1
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -569.134183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.134183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.375984 (E_RNA)
where:
Base-Base interactions energy: -389.757
where: short stacking energy: -160.416
Base-Backbone interact. energy: -0.235
local terms energy: -183.087410
where:
bonds (distance) C4'-P energy: -40.673
bonds (distance) P-C4' energy: -29.489
flat angles C4'-P-C4' energy: -37.455
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -49.546
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -544.959898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.959898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.135333 (E_RNA)
where:
Base-Base interactions energy: -378.543
where: short stacking energy: -165.942
Base-Backbone interact. energy: -0.404
local terms energy: -168.188408
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -31.956
flat angles C4'-P-C4' energy: -32.435
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -57.286
Dist. restrs. and SS energy: 2.175 (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: 9
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -531.367546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.367546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.828541 (E_RNA)
where:
Base-Base interactions energy: -360.827
where: short stacking energy: -163.142
Base-Backbone interact. energy: -0.439
local terms energy: -171.562508
where:
bonds (distance) C4'-P energy: -25.593
bonds (distance) P-C4' energy: -29.024
flat angles C4'-P-C4' energy: -39.467
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -54.702
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -514.983903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.983903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.084103 (E_RNA)
where:
Base-Base interactions energy: -353.507
where: short stacking energy: -148.848
Base-Backbone interact. energy: -0.362
local terms energy: -162.214938
where:
bonds (distance) C4'-P energy: -24.915
bonds (distance) P-C4' energy: -32.554
flat angles C4'-P-C4' energy: -32.696
flat angles P-C4'-P energy: -26.209
tors. eta vs tors. theta energy: -45.841
Dist. restrs. and SS energy: 1.100 (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: 5
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -491.051826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.051826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.013178 (E_RNA)
where:
Base-Base interactions energy: -324.233
where: short stacking energy: -146.773
Base-Backbone interact. energy: -0.027
local terms energy: -168.753019
where:
bonds (distance) C4'-P energy: -28.426
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -36.007
flat angles P-C4'-P energy: -25.733
tors. eta vs tors. theta energy: -52.036
Dist. restrs. and SS energy: 1.961 (S_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: -463.614007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.614007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.642646 (E_RNA)
where:
Base-Base interactions energy: -320.028
where: short stacking energy: -136.108
Base-Backbone interact. energy: -0.635
local terms energy: -144.979948
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -37.290
Dist. restrs. and SS energy: 2.029 (S_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: 272
Temperature: 1.200000
Total energy: -415.407447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.407447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.430770 (E_RNA)
where:
Base-Base interactions energy: -268.420
where: short stacking energy: -130.366
Base-Backbone interact. energy: -0.079
local terms energy: -148.932101
where:
bonds (distance) C4'-P energy: -29.956
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -25.872
flat angles P-C4'-P energy: -28.051
tors. eta vs tors. theta energy: -36.731
Dist. restrs. and SS energy: 2.023 (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: 2
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -371.373574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.373574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.784480 (E_RNA)
where:
Base-Base interactions energy: -233.848
where: short stacking energy: -118.052
Base-Backbone interact. energy: 0.047
local terms energy: -139.983318
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -30.067
flat angles C4'-P-C4' energy: -33.575
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -29.768
Dist. restrs. and SS energy: 2.411 (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: 7
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -294.925876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.925876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.291711 (E_RNA)
where:
Base-Base interactions energy: -175.918
where: short stacking energy: -84.622
Base-Backbone interact. energy: -0.751
local terms energy: -119.622976
where:
bonds (distance) C4'-P energy: -24.267
bonds (distance) P-C4' energy: -34.584
flat angles C4'-P-C4' energy: -25.022
flat angles P-C4'-P energy: -16.450
tors. eta vs tors. theta energy: -19.300
Dist. restrs. and SS energy: 1.366 (S_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: 272
Temperature: 1.350000
Total energy: -248.040479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.040479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.744820 (E_RNA)
where:
Base-Base interactions energy: -143.424
where: short stacking energy: -66.778
Base-Backbone interact. energy: -1.141
local terms energy: -106.179564
where:
bonds (distance) C4'-P energy: -29.979
bonds (distance) P-C4' energy: -29.077
flat angles C4'-P-C4' energy: -22.443
flat angles P-C4'-P energy: -19.432
tors. eta vs tors. theta energy: -5.249
Dist. restrs. and SS energy: 2.704 (S_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: 273
Temperature: 0.900000
Total energy: -571.850977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.850977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.598635 (E_RNA)
where:
Base-Base interactions energy: -392.231
where: short stacking energy: -165.029
Base-Backbone interact. energy: -0.370
local terms energy: -181.634084
where:
bonds (distance) C4'-P energy: -32.441
bonds (distance) P-C4' energy: -39.339
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -26.443
tors. eta vs tors. theta energy: -49.810
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -543.675193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.675193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.684926 (E_RNA)
where:
Base-Base interactions energy: -370.519
where: short stacking energy: -163.624
Base-Backbone interact. energy: 0.626
local terms energy: -176.791915
where:
bonds (distance) C4'-P energy: -33.365
bonds (distance) P-C4' energy: -32.123
flat angles C4'-P-C4' energy: -33.985
flat angles P-C4'-P energy: -27.505
tors. eta vs tors. theta energy: -49.814
Dist. restrs. and SS energy: 3.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -534.158862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.158862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.311522 (E_RNA)
where:
Base-Base interactions energy: -361.840
where: short stacking energy: -167.197
Base-Backbone interact. energy: -0.076
local terms energy: -173.395457
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -37.944
flat angles P-C4'-P energy: -25.787
tors. eta vs tors. theta energy: -50.798
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -499.588719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.588719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.171723 (E_RNA)
where:
Base-Base interactions energy: -333.446
where: short stacking energy: -141.454
Base-Backbone interact. energy: -0.147
local terms energy: -167.578875
where:
bonds (distance) C4'-P energy: -34.260
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -37.805
flat angles P-C4'-P energy: -21.262
tors. eta vs tors. theta energy: -45.537
Dist. restrs. and SS energy: 1.583 (S_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: 273
Temperature: 1.100000
Total energy: -494.153116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.153116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.184379 (E_RNA)
where:
Base-Base interactions energy: -326.155
where: short stacking energy: -135.352
Base-Backbone interact. energy: -0.607
local terms energy: -169.421581
where:
bonds (distance) C4'-P energy: -29.618
bonds (distance) P-C4' energy: -28.952
flat angles C4'-P-C4' energy: -38.860
flat angles P-C4'-P energy: -27.294
tors. eta vs tors. theta energy: -44.698
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -460.641135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.641135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.275224 (E_RNA)
where:
Base-Base interactions energy: -324.953
where: short stacking energy: -139.923
Base-Backbone interact. energy: -0.048
local terms energy: -138.502113
where:
bonds (distance) C4'-P energy: -30.389
bonds (distance) P-C4' energy: -23.794
flat angles C4'-P-C4' energy: -25.978
flat angles P-C4'-P energy: -17.571
tors. eta vs tors. theta energy: -40.770
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -405.636816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.636816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.929460 (E_RNA)
where:
Base-Base interactions energy: -268.370
where: short stacking energy: -111.528
Base-Backbone interact. energy: 0.502
local terms energy: -141.061973
where:
bonds (distance) C4'-P energy: -33.854
bonds (distance) P-C4' energy: -31.529
flat angles C4'-P-C4' energy: -32.075
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -24.097
Dist. restrs. and SS energy: 3.293 (S_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: 273
Temperature: 1.250000
Total energy: -375.399592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.399592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.011735 (E_RNA)
where:
Base-Base interactions energy: -246.748
where: short stacking energy: -116.183
Base-Backbone interact. energy: -0.989
local terms energy: -130.275300
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -33.823
flat angles C4'-P-C4' energy: -26.253
flat angles P-C4'-P energy: -21.579
tors. eta vs tors. theta energy: -24.215
Dist. restrs. and SS energy: 2.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -326.985652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.985652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.480891 (E_RNA)
where:
Base-Base interactions energy: -193.476
where: short stacking energy: -96.473
Base-Backbone interact. energy: -0.823
local terms energy: -135.181941
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -37.505
flat angles C4'-P-C4' energy: -30.911
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -19.676
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -268.699101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.699101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.074657 (E_RNA)
where:
Base-Base interactions energy: -159.711
where: short stacking energy: -82.491
Base-Backbone interact. energy: -0.382
local terms energy: -111.021660
where:
bonds (distance) C4'-P energy: -31.790
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -26.418
flat angles P-C4'-P energy: -11.273
tors. eta vs tors. theta energy: -13.616
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -556.487298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.487298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.412864 (E_RNA)
where:
Base-Base interactions energy: -371.551
where: short stacking energy: -167.052
Base-Backbone interact. energy: -0.188
local terms energy: -186.674624
where:
bonds (distance) C4'-P energy: -36.439
bonds (distance) P-C4' energy: -32.967
flat angles C4'-P-C4' energy: -42.503
flat angles P-C4'-P energy: -22.414
tors. eta vs tors. theta energy: -52.352
Dist. restrs. and SS energy: 1.926 (S_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: 274
Temperature: 0.950000
Total energy: -562.822302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.822302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.867924 (E_RNA)
where:
Base-Base interactions energy: -396.899
where: short stacking energy: -173.648
Base-Backbone interact. energy: 0.993
local terms energy: -170.083015
where:
bonds (distance) C4'-P energy: -30.317
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -22.000
tors. eta vs tors. theta energy: -55.200
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -530.151162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.151162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.419720 (E_RNA)
where:
Base-Base interactions energy: -357.606
where: short stacking energy: -153.619
Base-Backbone interact. energy: -0.084
local terms energy: -174.730395
where:
bonds (distance) C4'-P energy: -34.740
bonds (distance) P-C4' energy: -35.864
flat angles C4'-P-C4' energy: -34.279
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -47.528
Dist. restrs. and SS energy: 2.269 (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: 6
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -511.543678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.543678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.502072 (E_RNA)
where:
Base-Base interactions energy: -341.016
where: short stacking energy: -148.674
Base-Backbone interact. energy: -0.105
local terms energy: -172.380991
where:
bonds (distance) C4'-P energy: -31.569
bonds (distance) P-C4' energy: -37.003
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -20.860
tors. eta vs tors. theta energy: -49.995
Dist. restrs. and SS energy: 1.958 (S_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: 274
Temperature: 1.100000
Total energy: -488.225099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.225099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.300087 (E_RNA)
where:
Base-Base interactions energy: -327.654
where: short stacking energy: -141.050
Base-Backbone interact. energy: -0.523
local terms energy: -163.123647
where:
bonds (distance) C4'-P energy: -33.142
bonds (distance) P-C4' energy: -32.826
flat angles C4'-P-C4' energy: -34.153
flat angles P-C4'-P energy: -22.629
tors. eta vs tors. theta energy: -40.373
Dist. restrs. and SS energy: 3.075 (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: 8
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -442.266322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.266322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.728664 (E_RNA)
where:
Base-Base interactions energy: -295.027
where: short stacking energy: -129.515
Base-Backbone interact. energy: -0.455
local terms energy: -150.247086
where:
bonds (distance) C4'-P energy: -30.907
bonds (distance) P-C4' energy: -31.955
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -14.185
tors. eta vs tors. theta energy: -40.767
Dist. restrs. and SS energy: 3.462 (S_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: 274
Temperature: 1.200000
Total energy: -362.296591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.296591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.115085 (E_RNA)
where:
Base-Base interactions energy: -223.317
where: short stacking energy: -100.526
Base-Backbone interact. energy: -0.688
local terms energy: -140.109518
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -32.783
flat angles C4'-P-C4' energy: -26.660
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -29.953
Dist. restrs. and SS energy: 1.818 (S_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: 274
Temperature: 1.250000
Total energy: -351.279450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.279450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.992138 (E_RNA)
where:
Base-Base interactions energy: -215.497
where: short stacking energy: -96.808
Base-Backbone interact. energy: -0.923
local terms energy: -136.584970
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -32.938
flat angles C4'-P-C4' energy: -29.024
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -25.757
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -303.846300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.846300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.948276 (E_RNA)
where:
Base-Base interactions energy: -191.127
where: short stacking energy: -89.472
Base-Backbone interact. energy: -0.362
local terms energy: -115.459483
where:
bonds (distance) C4'-P energy: -36.603
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -23.968
flat angles P-C4'-P energy: -10.361
tors. eta vs tors. theta energy: -16.373
Dist. restrs. and SS energy: 3.102 (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: 4
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -273.780945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.780945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.519668 (E_RNA)
where:
Base-Base interactions energy: -153.969
where: short stacking energy: -74.896
Base-Backbone interact. energy: -0.175
local terms energy: -120.375945
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -34.282
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -10.949
Dist. restrs. and SS energy: 0.739 (S_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: 275
Temperature: 0.900000
Total energy: -550.891632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.891632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.084364 (E_RNA)
where:
Base-Base interactions energy: -370.982
where: short stacking energy: -160.720
Base-Backbone interact. energy: -0.067
local terms energy: -182.035650
where:
bonds (distance) C4'-P energy: -36.687
bonds (distance) P-C4' energy: -34.353
flat angles C4'-P-C4' energy: -37.033
flat angles P-C4'-P energy: -24.816
tors. eta vs tors. theta energy: -49.147
Dist. restrs. and SS energy: 2.193 (S_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: 275
Temperature: 0.950000
Total energy: -563.711448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.711448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.118508 (E_RNA)
where:
Base-Base interactions energy: -392.774
where: short stacking energy: -177.106
Base-Backbone interact. energy: -0.024
local terms energy: -173.321178
where:
bonds (distance) C4'-P energy: -31.762
bonds (distance) P-C4' energy: -35.989
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -51.156
Dist. restrs. and SS energy: 2.407 (S_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: 275
Temperature: 1.000000
Total energy: -530.125930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.125930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.937545 (E_RNA)
where:
Base-Base interactions energy: -369.843
where: short stacking energy: -156.702
Base-Backbone interact. energy: -0.640
local terms energy: -162.454544
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -31.291
flat angles C4'-P-C4' energy: -37.906
flat angles P-C4'-P energy: -16.078
tors. eta vs tors. theta energy: -50.863
Dist. restrs. and SS energy: 2.812 (S_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: 275
Temperature: 1.050000
Total energy: -510.571994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.571994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.966170 (E_RNA)
where:
Base-Base interactions energy: -345.655
where: short stacking energy: -140.344
Base-Backbone interact. energy: 0.873
local terms energy: -169.184019
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -38.737
flat angles C4'-P-C4' energy: -33.815
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -44.964
Dist. restrs. and SS energy: 3.394 (S_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: 275
Temperature: 1.100000
Total energy: -489.317954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.317954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.437969 (E_RNA)
where:
Base-Base interactions energy: -335.679
where: short stacking energy: -147.549
Base-Backbone interact. energy: -0.708
local terms energy: -154.051086
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -36.915
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -21.401
tors. eta vs tors. theta energy: -40.745
Dist. restrs. and SS energy: 1.120 (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: 8
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -424.547311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.547311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.094624 (E_RNA)
where:
Base-Base interactions energy: -293.964
where: short stacking energy: -122.578
Base-Backbone interact. energy: 3.123
local terms energy: -137.253519
where:
bonds (distance) C4'-P energy: -15.849
bonds (distance) P-C4' energy: -29.908
flat angles C4'-P-C4' energy: -31.966
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -38.900
Dist. restrs. and SS energy: 3.547 (S_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: 275
Temperature: 1.200000
Total energy: -374.982688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.982688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.888539 (E_RNA)
where:
Base-Base interactions energy: -236.144
where: short stacking energy: -107.482
Base-Backbone interact. energy: -1.697
local terms energy: -139.047563
where:
bonds (distance) C4'-P energy: -25.224
bonds (distance) P-C4' energy: -36.121
flat angles C4'-P-C4' energy: -32.996
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -25.768
Dist. restrs. and SS energy: 1.906 (S_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: 275
Temperature: 1.250000
Total energy: -364.774898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.774898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.511270 (E_RNA)
where:
Base-Base interactions energy: -240.179
where: short stacking energy: -111.823
Base-Backbone interact. energy: -0.199
local terms energy: -126.133477
where:
bonds (distance) C4'-P energy: -20.571
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -18.105
tors. eta vs tors. theta energy: -25.696
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -284.860944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.860944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.565759 (E_RNA)
where:
Base-Base interactions energy: -160.172
where: short stacking energy: -78.878
Base-Backbone interact. energy: 0.054
local terms energy: -126.448082
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -31.248
flat angles C4'-P-C4' energy: -27.959
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -18.748
Dist. restrs. and SS energy: 1.705 (S_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: 275
Temperature: 1.350000
Total energy: -290.376690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.376690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.810551 (E_RNA)
where:
Base-Base interactions energy: -174.451
where: short stacking energy: -85.557
Base-Backbone interact. energy: -0.621
local terms energy: -116.738463
where:
bonds (distance) C4'-P energy: -29.188
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -12.249
tors. eta vs tors. theta energy: -17.469
Dist. restrs. and SS energy: 1.434 (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: 1
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -561.662740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.662740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.769794 (E_RNA)
where:
Base-Base interactions energy: -379.556
where: short stacking energy: -166.688
Base-Backbone interact. energy: 0.287
local terms energy: -184.501519
where:
bonds (distance) C4'-P energy: -29.978
bonds (distance) P-C4' energy: -35.170
flat angles C4'-P-C4' energy: -40.193
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -54.025
Dist. restrs. and SS energy: 2.107 (S_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: 276
Temperature: 0.950000
Total energy: -549.323098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.323098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.188821 (E_RNA)
where:
Base-Base interactions energy: -370.803
where: short stacking energy: -169.379
Base-Backbone interact. energy: 0.060
local terms energy: -180.445904
where:
bonds (distance) C4'-P energy: -37.524
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -27.173
tors. eta vs tors. theta energy: -54.295
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -545.055064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.055064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.228207 (E_RNA)
where:
Base-Base interactions energy: -368.614
where: short stacking energy: -168.296
Base-Backbone interact. energy: -0.220
local terms energy: -178.394726
where:
bonds (distance) C4'-P energy: -28.600
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -39.287
flat angles P-C4'-P energy: -25.965
tors. eta vs tors. theta energy: -54.032
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -505.729637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.729637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.562704 (E_RNA)
where:
Base-Base interactions energy: -353.353
where: short stacking energy: -143.201
Base-Backbone interact. energy: -0.148
local terms energy: -155.061721
where:
bonds (distance) C4'-P energy: -32.610
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -40.368
Dist. restrs. and SS energy: 2.833 (S_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: 276
Temperature: 1.100000
Total energy: -505.284253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.284253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.307626 (E_RNA)
where:
Base-Base interactions energy: -340.959
where: short stacking energy: -154.823
Base-Backbone interact. energy: 4.693
local terms energy: -171.155654
where:
bonds (distance) C4'-P energy: -29.711
bonds (distance) P-C4' energy: -38.250
flat angles C4'-P-C4' energy: -31.257
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -50.688
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -400.033605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.033605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.597436 (E_RNA)
where:
Base-Base interactions energy: -264.911
where: short stacking energy: -116.259
Base-Backbone interact. energy: -0.288
local terms energy: -137.398327
where:
bonds (distance) C4'-P energy: -35.137
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -31.415
flat angles P-C4'-P energy: -12.387
tors. eta vs tors. theta energy: -30.282
Dist. restrs. and SS energy: 2.564 (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: 2
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -367.908304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.908304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.279876 (E_RNA)
where:
Base-Base interactions energy: -231.408
where: short stacking energy: -104.668
Base-Backbone interact. energy: -3.162
local terms energy: -136.709815
where:
bonds (distance) C4'-P energy: -25.760
bonds (distance) P-C4' energy: -34.708
flat angles C4'-P-C4' energy: -35.880
flat angles P-C4'-P energy: -16.405
tors. eta vs tors. theta energy: -23.957
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: 8, replica: 3
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -397.008126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.008126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.042444 (E_RNA)
where:
Base-Base interactions energy: -264.021
where: short stacking energy: -104.499
Base-Backbone interact. energy: -0.700
local terms energy: -134.320661
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -25.441
flat angles C4'-P-C4' energy: -24.084
flat angles P-C4'-P energy: -28.857
tors. eta vs tors. theta energy: -29.513
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -315.808577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.808577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.067747 (E_RNA)
where:
Base-Base interactions energy: -181.372
where: short stacking energy: -97.958
Base-Backbone interact. energy: -0.192
local terms energy: -137.384191
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -32.601
flat angles C4'-P-C4' energy: -26.196
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: -30.676
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -260.439899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.439899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.795981 (E_RNA)
where:
Base-Base interactions energy: -146.420
where: short stacking energy: -80.495
Base-Backbone interact. energy: -0.492
local terms energy: -116.883532
where:
bonds (distance) C4'-P energy: -35.190
bonds (distance) P-C4' energy: -20.624
flat angles C4'-P-C4' energy: -27.606
flat angles P-C4'-P energy: -16.434
tors. eta vs tors. theta energy: -17.029
Dist. restrs. and SS energy: 3.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -558.773859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.773859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.237858 (E_RNA)
where:
Base-Base interactions energy: -381.315
where: short stacking energy: -161.220
Base-Backbone interact. energy: -0.259
local terms energy: -179.663139
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -36.325
flat angles C4'-P-C4' energy: -39.085
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -54.671
Dist. restrs. and SS energy: 2.464 (S_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: 277
Temperature: 0.950000
Total energy: -558.993240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.993240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.036924 (E_RNA)
where:
Base-Base interactions energy: -369.779
where: short stacking energy: -168.816
Base-Backbone interact. energy: -0.021
local terms energy: -191.237443
where:
bonds (distance) C4'-P energy: -32.337
bonds (distance) P-C4' energy: -37.603
flat angles C4'-P-C4' energy: -39.373
flat angles P-C4'-P energy: -25.985
tors. eta vs tors. theta energy: -55.940
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -531.908897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.908897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.281145 (E_RNA)
where:
Base-Base interactions energy: -356.776
where: short stacking energy: -160.998
Base-Backbone interact. energy: 0.045
local terms energy: -176.550273
where:
bonds (distance) C4'-P energy: -31.648
bonds (distance) P-C4' energy: -30.848
flat angles C4'-P-C4' energy: -35.693
flat angles P-C4'-P energy: -25.168
tors. eta vs tors. theta energy: -53.194
Dist. restrs. and SS energy: 1.372 (S_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: 277
Temperature: 1.050000
Total energy: -512.119427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.119427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.417146 (E_RNA)
where:
Base-Base interactions energy: -365.643
where: short stacking energy: -152.441
Base-Backbone interact. energy: 0.118
local terms energy: -148.891798
where:
bonds (distance) C4'-P energy: -28.647
bonds (distance) P-C4' energy: -29.667
flat angles C4'-P-C4' energy: -25.418
flat angles P-C4'-P energy: -24.692
tors. eta vs tors. theta energy: -40.467
Dist. restrs. and SS energy: 2.298 (S_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: 277
Temperature: 1.100000
Total energy: -506.982572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.982572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.418956 (E_RNA)
where:
Base-Base interactions energy: -353.211
where: short stacking energy: -142.573
Base-Backbone interact. energy: 2.455
local terms energy: -158.662372
where:
bonds (distance) C4'-P energy: -31.951
bonds (distance) P-C4' energy: -24.155
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -23.986
tors. eta vs tors. theta energy: -46.042
Dist. restrs. and SS energy: 2.436 (S_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: 277
Temperature: 1.150000
Total energy: -426.055327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.055327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.401064 (E_RNA)
where:
Base-Base interactions energy: -287.699
where: short stacking energy: -125.582
Base-Backbone interact. energy: -0.345
local terms energy: -141.356913
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -26.119
flat angles C4'-P-C4' energy: -25.786
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -41.583
Dist. restrs. and SS energy: 3.346 (S_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: 277
Temperature: 1.200000
Total energy: -404.170032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.170032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.790329 (E_RNA)
where:
Base-Base interactions energy: -279.341
where: short stacking energy: -115.966
Base-Backbone interact. energy: -0.714
local terms energy: -125.734919
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -28.478
flat angles C4'-P-C4' energy: -27.055
flat angles P-C4'-P energy: -12.821
tors. eta vs tors. theta energy: -29.172
Dist. restrs. and SS energy: 1.620 (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: 3
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -392.049951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.049951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.949556 (E_RNA)
where:
Base-Base interactions energy: -260.299
where: short stacking energy: -119.825
Base-Backbone interact. energy: -0.393
local terms energy: -133.257199
where:
bonds (distance) C4'-P energy: -19.863
bonds (distance) P-C4' energy: -33.307
flat angles C4'-P-C4' energy: -25.998
flat angles P-C4'-P energy: -17.313
tors. eta vs tors. theta energy: -36.777
Dist. restrs. and SS energy: 1.900 (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: 7
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -294.862157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.862157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.959728 (E_RNA)
where:
Base-Base interactions energy: -184.043
where: short stacking energy: -71.767
Base-Backbone interact. energy: -0.270
local terms energy: -112.646774
where:
bonds (distance) C4'-P energy: -29.608
bonds (distance) P-C4' energy: -32.373
flat angles C4'-P-C4' energy: -23.928
flat angles P-C4'-P energy: -16.986
tors. eta vs tors. theta energy: -9.752
Dist. restrs. and SS energy: 2.098 (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: 4
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -255.796330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.796330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.474525 (E_RNA)
where:
Base-Base interactions energy: -151.043
where: short stacking energy: -86.618
Base-Backbone interact. energy: -0.893
local terms energy: -105.538807
where:
bonds (distance) C4'-P energy: -29.070
bonds (distance) P-C4' energy: -14.557
flat angles C4'-P-C4' energy: -32.312
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -9.919
Dist. restrs. and SS energy: 1.678 (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: 1
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -557.396202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.396202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.729626 (E_RNA)
where:
Base-Base interactions energy: -387.717
where: short stacking energy: -172.188
Base-Backbone interact. energy: 0.099
local terms energy: -172.138761
where:
bonds (distance) C4'-P energy: -29.187
bonds (distance) P-C4' energy: -27.571
flat angles C4'-P-C4' energy: -31.596
flat angles P-C4'-P energy: -26.779
tors. eta vs tors. theta energy: -57.006
Dist. restrs. and SS energy: 2.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -544.941739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.941739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.437257 (E_RNA)
where:
Base-Base interactions energy: -359.032
where: short stacking energy: -174.376
Base-Backbone interact. energy: -0.720
local terms energy: -187.685082
where:
bonds (distance) C4'-P energy: -30.170
bonds (distance) P-C4' energy: -40.857
flat angles C4'-P-C4' energy: -35.982
flat angles P-C4'-P energy: -21.514
tors. eta vs tors. theta energy: -59.162
Dist. restrs. and SS energy: 2.496 (S_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: 278
Temperature: 1.000000
Total energy: -524.625788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.625788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.242447 (E_RNA)
where:
Base-Base interactions energy: -358.415
where: short stacking energy: -155.530
Base-Backbone interact. energy: -0.313
local terms energy: -167.513808
where:
bonds (distance) C4'-P energy: -28.802
bonds (distance) P-C4' energy: -33.312
flat angles C4'-P-C4' energy: -34.370
flat angles P-C4'-P energy: -28.094
tors. eta vs tors. theta energy: -42.936
Dist. restrs. and SS energy: 1.617 (S_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: 278
Temperature: 1.050000
Total energy: -522.919566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.919566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.215083 (E_RNA)
where:
Base-Base interactions energy: -345.247
where: short stacking energy: -156.347
Base-Backbone interact. energy: 0.136
local terms energy: -179.104935
where:
bonds (distance) C4'-P energy: -35.186
bonds (distance) P-C4' energy: -26.206
flat angles C4'-P-C4' energy: -35.704
flat angles P-C4'-P energy: -30.896
tors. eta vs tors. theta energy: -51.113
Dist. restrs. and SS energy: 1.296 (S_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: 278
Temperature: 1.100000
Total energy: -506.725452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.725452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.505338 (E_RNA)
where:
Base-Base interactions energy: -338.652
where: short stacking energy: -158.239
Base-Backbone interact. energy: -0.630
local terms energy: -169.259070
where:
bonds (distance) C4'-P energy: -23.745
bonds (distance) P-C4' energy: -30.924
flat angles C4'-P-C4' energy: -36.951
flat angles P-C4'-P energy: -29.527
tors. eta vs tors. theta energy: -48.113
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -427.756597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.756597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.219937 (E_RNA)
where:
Base-Base interactions energy: -289.353
where: short stacking energy: -129.513
Base-Backbone interact. energy: -0.991
local terms energy: -139.875844
where:
bonds (distance) C4'-P energy: -26.767
bonds (distance) P-C4' energy: -32.171
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -13.472
tors. eta vs tors. theta energy: -34.512
Dist. restrs. and SS energy: 2.463 (S_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: 278
Temperature: 1.200000
Total energy: -430.441700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.441700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.411575 (E_RNA)
where:
Base-Base interactions energy: -291.736
where: short stacking energy: -120.222
Base-Backbone interact. energy: -1.275
local terms energy: -139.400813
where:
bonds (distance) C4'-P energy: -22.986
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -31.264
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -36.930
Dist. restrs. and SS energy: 1.970 (S_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: 278
Temperature: 1.250000
Total energy: -368.925781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.925781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.024603 (E_RNA)
where:
Base-Base interactions energy: -247.077
where: short stacking energy: -104.439
Base-Backbone interact. energy: 0.542
local terms energy: -125.490376
where:
bonds (distance) C4'-P energy: -24.862
bonds (distance) P-C4' energy: -24.273
flat angles C4'-P-C4' energy: -24.160
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -29.950
Dist. restrs. and SS energy: 3.099 (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: 7
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -304.027402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.027402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.970931 (E_RNA)
where:
Base-Base interactions energy: -189.984
where: short stacking energy: -83.586
Base-Backbone interact. energy: 2.900
local terms energy: -119.886989
where:
bonds (distance) C4'-P energy: -35.965
bonds (distance) P-C4' energy: -27.691
flat angles C4'-P-C4' energy: -26.497
flat angles P-C4'-P energy: -15.421
tors. eta vs tors. theta energy: -14.313
Dist. restrs. and SS energy: 2.944 (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: 4
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -205.849198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.849198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.938146 (E_RNA)
where:
Base-Base interactions energy: -101.434
where: short stacking energy: -55.783
Base-Backbone interact. energy: -1.250
local terms energy: -107.254057
where:
bonds (distance) C4'-P energy: -23.513
bonds (distance) P-C4' energy: -33.679
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -16.573
tors. eta vs tors. theta energy: -3.832
Dist. restrs. and SS energy: 4.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -551.848684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.848684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.900742 (E_RNA)
where:
Base-Base interactions energy: -368.783
where: short stacking energy: -173.853
Base-Backbone interact. energy: -0.048
local terms energy: -185.070052
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -36.088
flat angles C4'-P-C4' energy: -36.735
flat angles P-C4'-P energy: -29.805
tors. eta vs tors. theta energy: -54.045
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -543.451812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.451812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.674923 (E_RNA)
where:
Base-Base interactions energy: -368.814
where: short stacking energy: -152.941
Base-Backbone interact. energy: -0.008
local terms energy: -176.852049
where:
bonds (distance) C4'-P energy: -33.885
bonds (distance) P-C4' energy: -34.830
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -52.522
Dist. restrs. and SS energy: 2.223 (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: 10
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -529.069078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.069078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.157967 (E_RNA)
where:
Base-Base interactions energy: -356.613
where: short stacking energy: -160.898
Base-Backbone interact. energy: -0.080
local terms energy: -174.597043
where:
bonds (distance) C4'-P energy: -31.463
bonds (distance) P-C4' energy: -31.916
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -57.260
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -526.008018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.008018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.434869 (E_RNA)
where:
Base-Base interactions energy: -355.752
where: short stacking energy: -154.455
Base-Backbone interact. energy: -0.520
local terms energy: -171.698041
where:
bonds (distance) C4'-P energy: -23.590
bonds (distance) P-C4' energy: -38.698
flat angles C4'-P-C4' energy: -35.294
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -49.641
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -488.386643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.386643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.256056 (E_RNA)
where:
Base-Base interactions energy: -339.941
where: short stacking energy: -141.712
Base-Backbone interact. energy: -0.247
local terms energy: -151.068409
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -31.037
flat angles P-C4'-P energy: -19.862
tors. eta vs tors. theta energy: -45.548
Dist. restrs. and SS energy: 2.869 (S_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: 279
Temperature: 1.150000
Total energy: -410.661252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.661252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.327021 (E_RNA)
where:
Base-Base interactions energy: -250.360
where: short stacking energy: -118.645
Base-Backbone interact. energy: -0.216
local terms energy: -163.750987
where:
bonds (distance) C4'-P energy: -32.854
bonds (distance) P-C4' energy: -37.173
flat angles C4'-P-C4' energy: -37.787
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -33.767
Dist. restrs. and SS energy: 3.666 (S_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: 279
Temperature: 1.200000
Total energy: -402.552793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.552793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.829322 (E_RNA)
where:
Base-Base interactions energy: -259.673
where: short stacking energy: -126.370
Base-Backbone interact. energy: -0.885
local terms energy: -144.271226
where:
bonds (distance) C4'-P energy: -24.401
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -30.219
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -37.239
Dist. restrs. and SS energy: 2.277 (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: 3
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -379.470102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.470102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.384067 (E_RNA)
where:
Base-Base interactions energy: -244.449
where: short stacking energy: -104.240
Base-Backbone interact. energy: 1.691
local terms energy: -138.625960
where:
bonds (distance) C4'-P energy: -31.677
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -35.375
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -27.422
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -285.806748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.806748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.528887 (E_RNA)
where:
Base-Base interactions energy: -172.817
where: short stacking energy: -83.812
Base-Backbone interact. energy: 1.491
local terms energy: -116.202461
where:
bonds (distance) C4'-P energy: -28.180
bonds (distance) P-C4' energy: -24.233
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -11.189
Dist. restrs. and SS energy: 1.722 (S_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: 279
Temperature: 1.350000
Total energy: -256.178285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.178285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.326491 (E_RNA)
where:
Base-Base interactions energy: -158.566
where: short stacking energy: -68.309
Base-Backbone interact. energy: -0.766
local terms energy: -100.995073
where:
bonds (distance) C4'-P energy: -23.437
bonds (distance) P-C4' energy: -27.543
flat angles C4'-P-C4' energy: -19.901
flat angles P-C4'-P energy: -16.585
tors. eta vs tors. theta energy: -13.529
Dist. restrs. and SS energy: 4.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -556.390768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.390768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.577962 (E_RNA)
where:
Base-Base interactions energy: -381.125
where: short stacking energy: -161.820
Base-Backbone interact. energy: -0.211
local terms energy: -178.260316
where:
bonds (distance) C4'-P energy: -28.869
bonds (distance) P-C4' energy: -37.956
flat angles C4'-P-C4' energy: -30.589
flat angles P-C4'-P energy: -27.829
tors. eta vs tors. theta energy: -53.018
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -536.182680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.182680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.062651 (E_RNA)
where:
Base-Base interactions energy: -358.423
where: short stacking energy: -157.567
Base-Backbone interact. energy: -0.026
local terms energy: -180.614414
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -35.666
flat angles C4'-P-C4' energy: -36.087
flat angles P-C4'-P energy: -26.175
tors. eta vs tors. theta energy: -55.165
Dist. restrs. and SS energy: 2.880 (S_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: 280
Temperature: 1.000000
Total energy: -520.493974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.493974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.244906 (E_RNA)
where:
Base-Base interactions energy: -342.882
where: short stacking energy: -158.233
Base-Backbone interact. energy: -0.324
local terms energy: -179.039195
where:
bonds (distance) C4'-P energy: -34.868
bonds (distance) P-C4' energy: -33.314
flat angles C4'-P-C4' energy: -34.323
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -52.346
Dist. restrs. and SS energy: 1.751 (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: 5
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -520.973704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.973704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.303575 (E_RNA)
where:
Base-Base interactions energy: -347.948
where: short stacking energy: -150.226
Base-Backbone interact. energy: -0.153
local terms energy: -174.203020
where:
bonds (distance) C4'-P energy: -34.248
bonds (distance) P-C4' energy: -38.718
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -26.352
tors. eta vs tors. theta energy: -44.455
Dist. restrs. and SS energy: 1.330 (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: 9
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -510.131614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.131614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.529170 (E_RNA)
where:
Base-Base interactions energy: -355.715
where: short stacking energy: -154.200
Base-Backbone interact. energy: -0.146
local terms energy: -155.668622
where:
bonds (distance) C4'-P energy: -29.979
bonds (distance) P-C4' energy: -30.818
flat angles C4'-P-C4' energy: -34.760
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -38.642
Dist. restrs. and SS energy: 1.398 (S_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: 280
Temperature: 1.150000
Total energy: -400.290303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.290303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.024325 (E_RNA)
where:
Base-Base interactions energy: -264.420
where: short stacking energy: -100.663
Base-Backbone interact. energy: -0.293
local terms energy: -138.311406
where:
bonds (distance) C4'-P energy: -35.272
bonds (distance) P-C4' energy: -30.736
flat angles C4'-P-C4' energy: -29.630
flat angles P-C4'-P energy: -13.608
tors. eta vs tors. theta energy: -29.066
Dist. restrs. and SS energy: 2.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -425.839519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.839519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.538019 (E_RNA)
where:
Base-Base interactions energy: -266.300
where: short stacking energy: -123.881
Base-Backbone interact. energy: -0.166
local terms energy: -162.071999
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -32.240
flat angles C4'-P-C4' energy: -33.411
flat angles P-C4'-P energy: -28.792
tors. eta vs tors. theta energy: -39.100
Dist. restrs. and SS energy: 2.698 (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: 3
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -339.141544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.141544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.992904 (E_RNA)
where:
Base-Base interactions energy: -218.192
where: short stacking energy: -90.292
Base-Backbone interact. energy: -0.242
local terms energy: -122.558491
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -14.660
tors. eta vs tors. theta energy: -17.533
Dist. restrs. and SS energy: 1.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -310.753899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.753899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.028718 (E_RNA)
where:
Base-Base interactions energy: -181.973
where: short stacking energy: -92.994
Base-Backbone interact. energy: -0.398
local terms energy: -133.657456
where:
bonds (distance) C4'-P energy: -34.086
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -35.431
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -12.949
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: 10, replica: 4
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -187.972868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.972868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.183484 (E_RNA)
where:
Base-Base interactions energy: -90.821
where: short stacking energy: -48.140
Base-Backbone interact. energy: -0.700
local terms energy: -100.662466
where:
bonds (distance) C4'-P energy: -30.683
bonds (distance) P-C4' energy: -31.526
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -10.350
tors. eta vs tors. theta energy: 0.300
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: 1, replica: 1
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -536.860708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.860708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.064145 (E_RNA)
where:
Base-Base interactions energy: -357.499
where: short stacking energy: -158.610
Base-Backbone interact. energy: -0.216
local terms energy: -181.349126
where:
bonds (distance) C4'-P energy: -33.331
bonds (distance) P-C4' energy: -36.459
flat angles C4'-P-C4' energy: -34.464
flat angles P-C4'-P energy: -25.763
tors. eta vs tors. theta energy: -51.333
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -530.625693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.625693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.387717 (E_RNA)
where:
Base-Base interactions energy: -366.622
where: short stacking energy: -143.898
Base-Backbone interact. energy: -0.038
local terms energy: -166.727359
where:
bonds (distance) C4'-P energy: -27.510
bonds (distance) P-C4' energy: -33.430
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -47.530
Dist. restrs. and SS energy: 2.762 (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: 6
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -531.264365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.264365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.431753 (E_RNA)
where:
Base-Base interactions energy: -373.631
where: short stacking energy: -162.659
Base-Backbone interact. energy: -0.028
local terms energy: -159.772656
where:
bonds (distance) C4'-P energy: -18.860
bonds (distance) P-C4' energy: -27.412
flat angles C4'-P-C4' energy: -36.696
flat angles P-C4'-P energy: -24.800
tors. eta vs tors. theta energy: -52.004
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -522.271219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.271219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.359814 (E_RNA)
where:
Base-Base interactions energy: -354.928
where: short stacking energy: -148.013
Base-Backbone interact. energy: -0.086
local terms energy: -169.346151
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -35.145
flat angles C4'-P-C4' energy: -33.827
flat angles P-C4'-P energy: -19.792
tors. eta vs tors. theta energy: -50.802
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -526.582607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.582607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.110916 (E_RNA)
where:
Base-Base interactions energy: -359.560
where: short stacking energy: -157.139
Base-Backbone interact. energy: -0.686
local terms energy: -168.957032
where:
bonds (distance) C4'-P energy: -33.203
bonds (distance) P-C4' energy: -23.912
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -26.617
tors. eta vs tors. theta energy: -52.062
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -407.402923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.402923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.912042 (E_RNA)
where:
Base-Base interactions energy: -269.756
where: short stacking energy: -122.458
Base-Backbone interact. energy: 0.025
local terms energy: -139.286734
where:
bonds (distance) C4'-P energy: -25.434
bonds (distance) P-C4' energy: -24.496
flat angles C4'-P-C4' energy: -30.111
flat angles P-C4'-P energy: -24.688
tors. eta vs tors. theta energy: -34.558
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -381.806588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.806588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.445454 (E_RNA)
where:
Base-Base interactions energy: -236.848
where: short stacking energy: -99.987
Base-Backbone interact. energy: -1.001
local terms energy: -149.596196
where:
bonds (distance) C4'-P energy: -33.986
bonds (distance) P-C4' energy: -34.619
flat angles C4'-P-C4' energy: -28.153
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -33.971
Dist. restrs. and SS energy: 5.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -368.993635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.993635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.213346 (E_RNA)
where:
Base-Base interactions energy: -239.834
where: short stacking energy: -109.232
Base-Backbone interact. energy: -1.031
local terms energy: -130.347973
where:
bonds (distance) C4'-P energy: -24.016
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -19.527
tors. eta vs tors. theta energy: -31.355
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -321.863067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.863067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.516391 (E_RNA)
where:
Base-Base interactions energy: -193.638
where: short stacking energy: -96.143
Base-Backbone interact. energy: -0.007
local terms energy: -130.871559
where:
bonds (distance) C4'-P energy: -34.669
bonds (distance) P-C4' energy: -29.629
flat angles C4'-P-C4' energy: -29.934
flat angles P-C4'-P energy: -11.056
tors. eta vs tors. theta energy: -25.584
Dist. restrs. and SS energy: 2.653 (S_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: 281
Temperature: 1.350000
Total energy: -229.782571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.782571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.245168 (E_RNA)
where:
Base-Base interactions energy: -125.765
where: short stacking energy: -71.403
Base-Backbone interact. energy: -0.300
local terms energy: -106.179896
where:
bonds (distance) C4'-P energy: -16.168
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -18.429
tors. eta vs tors. theta energy: -9.397
Dist. restrs. and SS energy: 2.463 (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: 282
Temperature: 0.900000
Total energy: -566.048770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.048770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.288055 (E_RNA)
where:
Base-Base interactions energy: -396.161
where: short stacking energy: -166.112
Base-Backbone interact. energy: -1.293
local terms energy: -171.833733
where:
bonds (distance) C4'-P energy: -31.642
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -34.743
flat angles P-C4'-P energy: -20.845
tors. eta vs tors. theta energy: -53.768
Dist. restrs. and SS energy: 3.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -536.843195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.843195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.578582 (E_RNA)
where:
Base-Base interactions energy: -368.609
where: short stacking energy: -169.954
Base-Backbone interact. energy: -0.028
local terms energy: -169.941391
where:
bonds (distance) C4'-P energy: -31.428
bonds (distance) P-C4' energy: -27.400
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -55.733
Dist. restrs. and SS energy: 1.735 (S_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: 282
Temperature: 1.000000
Total energy: -532.920501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.920501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.256574 (E_RNA)
where:
Base-Base interactions energy: -362.764
where: short stacking energy: -158.134
Base-Backbone interact. energy: -0.104
local terms energy: -172.388267
where:
bonds (distance) C4'-P energy: -25.048
bonds (distance) P-C4' energy: -30.256
flat angles C4'-P-C4' energy: -37.977
flat angles P-C4'-P energy: -26.504
tors. eta vs tors. theta energy: -52.604
Dist. restrs. and SS energy: 2.336 (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: 6
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -531.244943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.244943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.597439 (E_RNA)
where:
Base-Base interactions energy: -355.631
where: short stacking energy: -151.761
Base-Backbone interact. energy: -0.057
local terms energy: -177.908997
where:
bonds (distance) C4'-P energy: -29.078
bonds (distance) P-C4' energy: -32.172
flat angles C4'-P-C4' energy: -37.142
flat angles P-C4'-P energy: -26.660
tors. eta vs tors. theta energy: -52.857
Dist. restrs. and SS energy: 2.352 (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: 5
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -501.814565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.814565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.400672 (E_RNA)
where:
Base-Base interactions energy: -342.763
where: short stacking energy: -149.842
Base-Backbone interact. energy: -1.506
local terms energy: -160.167017
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -29.903
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -23.819
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 2.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -400.220197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.220197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.845910 (E_RNA)
where:
Base-Base interactions energy: -244.271
where: short stacking energy: -112.161
Base-Backbone interact. energy: -2.385
local terms energy: -155.190622
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -33.934
flat angles C4'-P-C4' energy: -36.831
flat angles P-C4'-P energy: -20.451
tors. eta vs tors. theta energy: -33.853
Dist. restrs. and SS energy: 1.626 (S_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: 282
Temperature: 1.200000
Total energy: -353.307295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.307295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.182060 (E_RNA)
where:
Base-Base interactions energy: -222.078
where: short stacking energy: -87.184
Base-Backbone interact. energy: 0.076
local terms energy: -133.180126
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -31.821
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -25.826
Dist. restrs. and SS energy: 1.875 (S_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: 282
Temperature: 1.250000
Total energy: -371.087137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.087137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.169579 (E_RNA)
where:
Base-Base interactions energy: -233.228
where: short stacking energy: -100.578
Base-Backbone interact. energy: -0.071
local terms energy: -141.934101
where:
bonds (distance) C4'-P energy: -31.855
bonds (distance) P-C4' energy: -32.634
flat angles C4'-P-C4' energy: -35.845
flat angles P-C4'-P energy: -18.571
tors. eta vs tors. theta energy: -23.029
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -302.140973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.140973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.931534 (E_RNA)
where:
Base-Base interactions energy: -176.089
where: short stacking energy: -80.742
Base-Backbone interact. energy: -0.562
local terms energy: -127.280360
where:
bonds (distance) C4'-P energy: -32.465
bonds (distance) P-C4' energy: -33.088
flat angles C4'-P-C4' energy: -25.380
flat angles P-C4'-P energy: -19.318
tors. eta vs tors. theta energy: -17.030
Dist. restrs. and SS energy: 1.791 (S_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: 282
Temperature: 1.350000
Total energy: -263.697900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.697900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.434107 (E_RNA)
where:
Base-Base interactions energy: -162.834
where: short stacking energy: -74.093
Base-Backbone interact. energy: -2.051
local terms energy: -100.549328
where:
bonds (distance) C4'-P energy: -24.500
bonds (distance) P-C4' energy: -25.300
flat angles C4'-P-C4' energy: -25.022
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -1.782
Dist. restrs. and SS energy: 1.736 (S_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: 283
Temperature: 0.900000
Total energy: -556.211232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.211232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.285164 (E_RNA)
where:
Base-Base interactions energy: -380.181
where: short stacking energy: -158.108
Base-Backbone interact. energy: -0.691
local terms energy: -178.141287
where:
bonds (distance) C4'-P energy: -34.534
bonds (distance) P-C4' energy: -35.838
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -27.057
tors. eta vs tors. theta energy: -49.188
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -550.282004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.282004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.408746 (E_RNA)
where:
Base-Base interactions energy: -369.421
where: short stacking energy: -164.846
Base-Backbone interact. energy: -0.669
local terms energy: -182.318682
where:
bonds (distance) C4'-P energy: -30.574
bonds (distance) P-C4' energy: -34.822
flat angles C4'-P-C4' energy: -40.064
flat angles P-C4'-P energy: -24.215
tors. eta vs tors. theta energy: -52.645
Dist. restrs. and SS energy: 2.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -530.962208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.962208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.350704 (E_RNA)
where:
Base-Base interactions energy: -380.978
where: short stacking energy: -161.312
Base-Backbone interact. energy: -0.117
local terms energy: -152.256271
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -27.013
flat angles C4'-P-C4' energy: -25.071
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -47.142
Dist. restrs. and SS energy: 2.388 (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: 5
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -506.040408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.040408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.096450 (E_RNA)
where:
Base-Base interactions energy: -347.042
where: short stacking energy: -144.322
Base-Backbone interact. energy: -1.380
local terms energy: -159.674692
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -35.483
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -24.547
tors. eta vs tors. theta energy: -41.455
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -498.445973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.445973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.228216 (E_RNA)
where:
Base-Base interactions energy: -329.652
where: short stacking energy: -145.462
Base-Backbone interact. energy: -0.111
local terms energy: -170.464986
where:
bonds (distance) C4'-P energy: -31.683
bonds (distance) P-C4' energy: -36.389
flat angles C4'-P-C4' energy: -35.343
flat angles P-C4'-P energy: -24.025
tors. eta vs tors. theta energy: -43.025
Dist. restrs. and SS energy: 1.782 (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: 2
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -418.378506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.378506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.837202 (E_RNA)
where:
Base-Base interactions energy: -269.520
where: short stacking energy: -130.289
Base-Backbone interact. energy: -0.116
local terms energy: -152.201384
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -37.900
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -36.247
Dist. restrs. and SS energy: 3.459 (S_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: 283
Temperature: 1.200000
Total energy: -380.467760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.467760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.743316 (E_RNA)
where:
Base-Base interactions energy: -247.973
where: short stacking energy: -106.651
Base-Backbone interact. energy: 1.097
local terms energy: -135.867751
where:
bonds (distance) C4'-P energy: -31.848
bonds (distance) P-C4' energy: -24.276
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -23.471
tors. eta vs tors. theta energy: -24.490
Dist. restrs. and SS energy: 2.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -319.471753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.471753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.721790 (E_RNA)
where:
Base-Base interactions energy: -207.793
where: short stacking energy: -115.379
Base-Backbone interact. energy: -0.201
local terms energy: -113.727995
where:
bonds (distance) C4'-P energy: -27.520
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -22.438
flat angles P-C4'-P energy: -13.522
tors. eta vs tors. theta energy: -25.716
Dist. restrs. and SS energy: 2.250 (S_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: 283
Temperature: 1.300000
Total energy: -333.177610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.177610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.728851 (E_RNA)
where:
Base-Base interactions energy: -206.978
where: short stacking energy: -87.632
Base-Backbone interact. energy: -0.542
local terms energy: -127.208755
where:
bonds (distance) C4'-P energy: -30.453
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -29.668
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -15.831
Dist. restrs. and SS energy: 1.551 (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: 4
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -244.239579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.239579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.457910 (E_RNA)
where:
Base-Base interactions energy: -129.991
where: short stacking energy: -59.263
Base-Backbone interact. energy: 0.361
local terms energy: -117.828400
where:
bonds (distance) C4'-P energy: -21.879
bonds (distance) P-C4' energy: -36.220
flat angles C4'-P-C4' energy: -29.316
flat angles P-C4'-P energy: -18.489
tors. eta vs tors. theta energy: -11.925
Dist. restrs. and SS energy: 3.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -560.166133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.166133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.123873 (E_RNA)
where:
Base-Base interactions energy: -372.783
where: short stacking energy: -165.850
Base-Backbone interact. energy: -0.748
local terms energy: -189.593711
where:
bonds (distance) C4'-P energy: -32.736
bonds (distance) P-C4' energy: -37.123
flat angles C4'-P-C4' energy: -35.826
flat angles P-C4'-P energy: -26.521
tors. eta vs tors. theta energy: -57.387
Dist. restrs. and SS energy: 2.958 (S_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: 284
Temperature: 0.950000
Total energy: -544.409457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.409457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.192137 (E_RNA)
where:
Base-Base interactions energy: -369.174
where: short stacking energy: -151.930
Base-Backbone interact. energy: -1.212
local terms energy: -175.805933
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -36.041
flat angles C4'-P-C4' energy: -39.118
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -49.717
Dist. restrs. and SS energy: 1.783 (S_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: 284
Temperature: 1.000000
Total energy: -539.208786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.208786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.807056 (E_RNA)
where:
Base-Base interactions energy: -370.181
where: short stacking energy: -157.271
Base-Backbone interact. energy: -0.683
local terms energy: -170.942737
where:
bonds (distance) C4'-P energy: -33.390
bonds (distance) P-C4' energy: -30.746
flat angles C4'-P-C4' energy: -37.874
flat angles P-C4'-P energy: -17.427
tors. eta vs tors. theta energy: -51.505
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -507.428970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.428970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.110973 (E_RNA)
where:
Base-Base interactions energy: -349.065
where: short stacking energy: -140.405
Base-Backbone interact. energy: -0.539
local terms energy: -159.506633
where:
bonds (distance) C4'-P energy: -29.020
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -34.632
flat angles P-C4'-P energy: -15.208
tors. eta vs tors. theta energy: -50.450
Dist. restrs. and SS energy: 1.682 (S_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: 284
Temperature: 1.100000
Total energy: -488.300488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.300488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.415759 (E_RNA)
where:
Base-Base interactions energy: -329.115
where: short stacking energy: -141.493
Base-Backbone interact. energy: -1.046
local terms energy: -161.255124
where:
bonds (distance) C4'-P energy: -26.195
bonds (distance) P-C4' energy: -33.816
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -47.490
Dist. restrs. and SS energy: 3.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -410.806923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.806923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.491620 (E_RNA)
where:
Base-Base interactions energy: -265.643
where: short stacking energy: -117.010
Base-Backbone interact. energy: -0.217
local terms energy: -146.631122
where:
bonds (distance) C4'-P energy: -23.215
bonds (distance) P-C4' energy: -28.142
flat angles C4'-P-C4' energy: -39.125
flat angles P-C4'-P energy: -24.538
tors. eta vs tors. theta energy: -31.611
Dist. restrs. and SS energy: 1.685 (S_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: 284
Temperature: 1.200000
Total energy: -405.402102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.402102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.897614 (E_RNA)
where:
Base-Base interactions energy: -259.689
where: short stacking energy: -107.399
Base-Backbone interact. energy: -0.396
local terms energy: -147.812712
where:
bonds (distance) C4'-P energy: -35.563
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -25.222
tors. eta vs tors. theta energy: -25.438
Dist. restrs. and SS energy: 2.496 (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: 7
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -281.104522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.104522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.269323 (E_RNA)
where:
Base-Base interactions energy: -165.079
where: short stacking energy: -86.492
Base-Backbone interact. energy: -0.940
local terms energy: -118.250061
where:
bonds (distance) C4'-P energy: -19.460
bonds (distance) P-C4' energy: -31.535
flat angles C4'-P-C4' energy: -26.595
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: -15.748
Dist. restrs. and SS energy: 3.165 (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: 8
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -326.814536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.814536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.541583 (E_RNA)
where:
Base-Base interactions energy: -209.248
where: short stacking energy: -91.832
Base-Backbone interact. energy: -1.128
local terms energy: -122.165580
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -26.603
flat angles P-C4'-P energy: -14.197
tors. eta vs tors. theta energy: -22.203
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: 4
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -202.979946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.979946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.376808 (E_RNA)
where:
Base-Base interactions energy: -99.818
where: short stacking energy: -59.237
Base-Backbone interact. energy: -0.740
local terms energy: -107.818560
where:
bonds (distance) C4'-P energy: -34.498
bonds (distance) P-C4' energy: -36.055
flat angles C4'-P-C4' energy: -18.957
flat angles P-C4'-P energy: -9.272
tors. eta vs tors. theta energy: -9.036
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: 1, replica: 9
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -565.403136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.403136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.075162 (E_RNA)
where:
Base-Base interactions energy: -379.822
where: short stacking energy: -161.943
Base-Backbone interact. energy: -0.267
local terms energy: -187.986550
where:
bonds (distance) C4'-P energy: -30.408
bonds (distance) P-C4' energy: -34.008
flat angles C4'-P-C4' energy: -38.748
flat angles P-C4'-P energy: -30.100
tors. eta vs tors. theta energy: -54.723
Dist. restrs. and SS energy: 2.672 (S_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: 285
Temperature: 0.950000
Total energy: -534.271597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.271597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.247149 (E_RNA)
where:
Base-Base interactions energy: -359.770
where: short stacking energy: -161.395
Base-Backbone interact. energy: -1.323
local terms energy: -176.154422
where:
bonds (distance) C4'-P energy: -29.550
bonds (distance) P-C4' energy: -31.982
flat angles C4'-P-C4' energy: -36.736
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -51.504
Dist. restrs. and SS energy: 2.976 (S_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: 285
Temperature: 1.000000
Total energy: -527.969433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.969433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.333712 (E_RNA)
where:
Base-Base interactions energy: -357.279
where: short stacking energy: -155.123
Base-Backbone interact. energy: -0.013
local terms energy: -172.041902
where:
bonds (distance) C4'-P energy: -33.893
bonds (distance) P-C4' energy: -23.326
flat angles C4'-P-C4' energy: -36.622
flat angles P-C4'-P energy: -28.449
tors. eta vs tors. theta energy: -49.752
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -511.447152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.447152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.557149 (E_RNA)
where:
Base-Base interactions energy: -351.199
where: short stacking energy: -141.958
Base-Backbone interact. energy: -0.292
local terms energy: -162.218421
where:
bonds (distance) C4'-P energy: -32.674
bonds (distance) P-C4' energy: -30.024
flat angles C4'-P-C4' energy: -34.547
flat angles P-C4'-P energy: -25.563
tors. eta vs tors. theta energy: -39.410
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -488.605376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.605376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.310059 (E_RNA)
where:
Base-Base interactions energy: -334.147
where: short stacking energy: -136.813
Base-Backbone interact. energy: -0.431
local terms energy: -156.731685
where:
bonds (distance) C4'-P energy: -27.676
bonds (distance) P-C4' energy: -33.389
flat angles C4'-P-C4' energy: -27.149
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -41.694
Dist. restrs. and SS energy: 2.705 (S_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: 285
Temperature: 1.150000
Total energy: -464.488132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.488132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.151892 (E_RNA)
where:
Base-Base interactions energy: -298.006
where: short stacking energy: -157.388
Base-Backbone interact. energy: -0.525
local terms energy: -167.621161
where:
bonds (distance) C4'-P energy: -25.910
bonds (distance) P-C4' energy: -35.819
flat angles C4'-P-C4' energy: -34.530
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -48.771
Dist. restrs. and SS energy: 1.664 (S_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: 285
Temperature: 1.200000
Total energy: -401.884894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.884894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.867604 (E_RNA)
where:
Base-Base interactions energy: -265.081
where: short stacking energy: -104.456
Base-Backbone interact. energy: -0.416
local terms energy: -138.370620
where:
bonds (distance) C4'-P energy: -30.474
bonds (distance) P-C4' energy: -25.056
flat angles C4'-P-C4' energy: -27.613
flat angles P-C4'-P energy: -23.601
tors. eta vs tors. theta energy: -31.627
Dist. restrs. and SS energy: 1.983 (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: 8
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -313.340259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.340259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.634658 (E_RNA)
where:
Base-Base interactions energy: -211.089
where: short stacking energy: -76.475
Base-Backbone interact. energy: -1.308
local terms energy: -111.238225
where:
bonds (distance) C4'-P energy: -21.921
bonds (distance) P-C4' energy: -25.024
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -20.881
tors. eta vs tors. theta energy: -14.681
Dist. restrs. and SS energy: 10.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -268.408963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.408963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.849490 (E_RNA)
where:
Base-Base interactions energy: -159.224
where: short stacking energy: -79.181
Base-Backbone interact. energy: -0.140
local terms energy: -112.485382
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -27.662
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -14.325
Dist. restrs. and SS energy: 3.441 (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: 4
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -221.222779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.222779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.313045 (E_RNA)
where:
Base-Base interactions energy: -114.322
where: short stacking energy: -64.574
Base-Backbone interact. energy: -0.686
local terms energy: -110.305129
where:
bonds (distance) C4'-P energy: -27.583
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -13.622
tors. eta vs tors. theta energy: -9.893
Dist. restrs. and SS energy: 4.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -566.870244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.870244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.145234 (E_RNA)
where:
Base-Base interactions energy: -385.398
where: short stacking energy: -171.508
Base-Backbone interact. energy: -1.058
local terms energy: -182.689718
where:
bonds (distance) C4'-P energy: -27.276
bonds (distance) P-C4' energy: -27.651
flat angles C4'-P-C4' energy: -39.159
flat angles P-C4'-P energy: -29.414
tors. eta vs tors. theta energy: -59.189
Dist. restrs. and SS energy: 2.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -522.678648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.678648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.551507 (E_RNA)
where:
Base-Base interactions energy: -347.666
where: short stacking energy: -151.377
Base-Backbone interact. energy: -0.275
local terms energy: -176.610414
where:
bonds (distance) C4'-P energy: -36.605
bonds (distance) P-C4' energy: -26.176
flat angles C4'-P-C4' energy: -38.373
flat angles P-C4'-P energy: -27.089
tors. eta vs tors. theta energy: -48.367
Dist. restrs. and SS energy: 1.873 (S_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: 286
Temperature: 1.000000
Total energy: -534.418258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.418258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.359842 (E_RNA)
where:
Base-Base interactions energy: -347.094
where: short stacking energy: -164.766
Base-Backbone interact. energy: -0.404
local terms energy: -188.861807
where:
bonds (distance) C4'-P energy: -40.717
bonds (distance) P-C4' energy: -32.551
flat angles C4'-P-C4' energy: -37.988
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -52.950
Dist. restrs. and SS energy: 1.942 (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: 5
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -518.271883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.271883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.176200 (E_RNA)
where:
Base-Base interactions energy: -343.314
where: short stacking energy: -158.379
Base-Backbone interact. energy: -0.334
local terms energy: -176.976276
where:
bonds (distance) C4'-P energy: -29.703
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -36.596
flat angles P-C4'-P energy: -28.384
tors. eta vs tors. theta energy: -48.366
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -496.402652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.402652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.853639 (E_RNA)
where:
Base-Base interactions energy: -331.932
where: short stacking energy: -144.851
Base-Backbone interact. energy: -0.034
local terms energy: -167.888394
where:
bonds (distance) C4'-P energy: -34.201
bonds (distance) P-C4' energy: -36.403
flat angles C4'-P-C4' energy: -26.079
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -48.546
Dist. restrs. and SS energy: 3.451 (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: 2
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -431.737175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.737175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.846903 (E_RNA)
where:
Base-Base interactions energy: -279.551
where: short stacking energy: -132.404
Base-Backbone interact. energy: -0.263
local terms energy: -155.032932
where:
bonds (distance) C4'-P energy: -24.433
bonds (distance) P-C4' energy: -37.390
flat angles C4'-P-C4' energy: -29.349
flat angles P-C4'-P energy: -23.658
tors. eta vs tors. theta energy: -40.203
Dist. restrs. and SS energy: 3.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -398.279489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.279489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.877435 (E_RNA)
where:
Base-Base interactions energy: -248.051
where: short stacking energy: -122.982
Base-Backbone interact. energy: -0.632
local terms energy: -152.194965
where:
bonds (distance) C4'-P energy: -25.322
bonds (distance) P-C4' energy: -34.792
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -25.844
tors. eta vs tors. theta energy: -35.752
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -328.223042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.223042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.713047 (E_RNA)
where:
Base-Base interactions energy: -208.083
where: short stacking energy: -104.157
Base-Backbone interact. energy: 0.010
local terms energy: -125.639402
where:
bonds (distance) C4'-P energy: -22.374
bonds (distance) P-C4' energy: -27.611
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -22.986
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: 9, replica: 7
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -280.309716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.309716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.336190 (E_RNA)
where:
Base-Base interactions energy: -173.501
where: short stacking energy: -83.760
Base-Backbone interact. energy: -0.287
local terms energy: -109.548306
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -22.823
flat angles P-C4'-P energy: -18.386
tors. eta vs tors. theta energy: -18.374
Dist. restrs. and SS energy: 3.026 (S_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: 286
Temperature: 1.350000
Total energy: -184.376666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.376666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.374640 (E_RNA)
where:
Base-Base interactions energy: -85.698
where: short stacking energy: -53.749
Base-Backbone interact. energy: -0.858
local terms energy: -104.185307
where:
bonds (distance) C4'-P energy: -20.514
bonds (distance) P-C4' energy: -27.932
flat angles C4'-P-C4' energy: -23.123
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -10.384
Dist. restrs. and SS energy: 5.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -552.462267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.462267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.098987 (E_RNA)
where:
Base-Base interactions energy: -361.860
where: short stacking energy: -164.090
Base-Backbone interact. energy: -0.773
local terms energy: -191.466072
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -35.916
flat angles C4'-P-C4' energy: -37.355
flat angles P-C4'-P energy: -31.238
tors. eta vs tors. theta energy: -58.868
Dist. restrs. and SS energy: 1.637 (S_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: 287
Temperature: 0.950000
Total energy: -554.994620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.994620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.104738 (E_RNA)
where:
Base-Base interactions energy: -373.991
where: short stacking energy: -178.597
Base-Backbone interact. energy: -0.193
local terms energy: -182.920712
where:
bonds (distance) C4'-P energy: -32.908
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -38.220
flat angles P-C4'-P energy: -28.777
tors. eta vs tors. theta energy: -51.530
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -537.596672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.596672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.630561 (E_RNA)
where:
Base-Base interactions energy: -364.092
where: short stacking energy: -149.999
Base-Backbone interact. energy: -0.757
local terms energy: -174.782036
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -41.515
flat angles P-C4'-P energy: -28.122
tors. eta vs tors. theta energy: -44.827
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -524.020999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.020999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.686840 (E_RNA)
where:
Base-Base interactions energy: -355.401
where: short stacking energy: -156.403
Base-Backbone interact. energy: -0.292
local terms energy: -170.993538
where:
bonds (distance) C4'-P energy: -30.531
bonds (distance) P-C4' energy: -29.434
flat angles C4'-P-C4' energy: -37.804
flat angles P-C4'-P energy: -21.805
tors. eta vs tors. theta energy: -51.419
Dist. restrs. and SS energy: 2.666 (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: 6
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -500.149427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.149427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.407885 (E_RNA)
where:
Base-Base interactions energy: -340.633
where: short stacking energy: -150.744
Base-Backbone interact. energy: -0.134
local terms energy: -162.641170
where:
bonds (distance) C4'-P energy: -36.261
bonds (distance) P-C4' energy: -25.808
flat angles C4'-P-C4' energy: -33.808
flat angles P-C4'-P energy: -18.628
tors. eta vs tors. theta energy: -48.136
Dist. restrs. and SS energy: 3.258 (S_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: 287
Temperature: 1.150000
Total energy: -419.657648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.657648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.915726 (E_RNA)
where:
Base-Base interactions energy: -273.244
where: short stacking energy: -125.162
Base-Backbone interact. energy: -0.567
local terms energy: -148.104344
where:
bonds (distance) C4'-P energy: -31.558
bonds (distance) P-C4' energy: -31.258
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -19.607
tors. eta vs tors. theta energy: -33.268
Dist. restrs. and SS energy: 2.258 (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: 3
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -393.520728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.520728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.339440 (E_RNA)
where:
Base-Base interactions energy: -254.153
where: short stacking energy: -112.433
Base-Backbone interact. energy: 2.364
local terms energy: -144.550350
where:
bonds (distance) C4'-P energy: -26.150
bonds (distance) P-C4' energy: -36.828
flat angles C4'-P-C4' energy: -29.055
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -29.604
Dist. restrs. and SS energy: 2.819 (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: 287
Temperature: 1.250000
Total energy: -353.373932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.373932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.134330 (E_RNA)
where:
Base-Base interactions energy: -223.564
where: short stacking energy: -114.527
Base-Backbone interact. energy: 0.035
local terms energy: -134.605006
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -30.954
flat angles C4'-P-C4' energy: -30.061
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -32.338
Dist. restrs. and SS energy: 4.760 (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: 7
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -297.386268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.386268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.839919 (E_RNA)
where:
Base-Base interactions energy: -165.517
where: short stacking energy: -82.876
Base-Backbone interact. energy: -0.400
local terms energy: -132.922960
where:
bonds (distance) C4'-P energy: -29.946
bonds (distance) P-C4' energy: -36.257
flat angles C4'-P-C4' energy: -26.696
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -25.191
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -189.451513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.451513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.180646 (E_RNA)
where:
Base-Base interactions energy: -104.996
where: short stacking energy: -63.990
Base-Backbone interact. energy: 0.286
local terms energy: -87.471102
where:
bonds (distance) C4'-P energy: -19.278
bonds (distance) P-C4' energy: -28.446
flat angles C4'-P-C4' energy: -22.390
flat angles P-C4'-P energy: -8.936
tors. eta vs tors. theta energy: -8.421
Dist. restrs. and SS energy: 2.729 (S_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: 288
Temperature: 0.900000
Total energy: -550.379204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.379204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.535925 (E_RNA)
where:
Base-Base interactions energy: -378.568
where: short stacking energy: -174.695
Base-Backbone interact. energy: -0.680
local terms energy: -174.287731
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -34.739
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -23.553
tors. eta vs tors. theta energy: -53.327
Dist. restrs. and SS energy: 3.157 (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: 9
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -542.136583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.136583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.479056 (E_RNA)
where:
Base-Base interactions energy: -364.933
where: short stacking energy: -166.937
Base-Backbone interact. energy: -0.124
local terms energy: -178.422080
where:
bonds (distance) C4'-P energy: -31.784
bonds (distance) P-C4' energy: -30.941
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -56.748
Dist. restrs. and SS energy: 1.342 (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: 1
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -536.575038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.575038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.142507 (E_RNA)
where:
Base-Base interactions energy: -363.793
where: short stacking energy: -149.349
Base-Backbone interact. energy: -1.018
local terms energy: -174.727731
where:
bonds (distance) C4'-P energy: -27.654
bonds (distance) P-C4' energy: -36.187
flat angles C4'-P-C4' energy: -40.445
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -47.909
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -532.874280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.874280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.965950 (E_RNA)
where:
Base-Base interactions energy: -368.392
where: short stacking energy: -166.415
Base-Backbone interact. energy: -0.282
local terms energy: -166.291427
where:
bonds (distance) C4'-P energy: -27.526
bonds (distance) P-C4' energy: -31.541
flat angles C4'-P-C4' energy: -39.012
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -46.804
Dist. restrs. and SS energy: 2.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -509.862837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.862837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.723326 (E_RNA)
where:
Base-Base interactions energy: -346.693
where: short stacking energy: -155.396
Base-Backbone interact. energy: -0.249
local terms energy: -165.781237
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -30.765
flat angles C4'-P-C4' energy: -36.215
flat angles P-C4'-P energy: -21.868
tors. eta vs tors. theta energy: -50.414
Dist. restrs. and SS energy: 2.860 (S_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: 288
Temperature: 1.150000
Total energy: -427.112027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.112027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.032801 (E_RNA)
where:
Base-Base interactions energy: -282.757
where: short stacking energy: -139.030
Base-Backbone interact. energy: -0.167
local terms energy: -146.109481
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -21.104
tors. eta vs tors. theta energy: -37.938
Dist. restrs. and SS energy: 1.921 (S_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: 288
Temperature: 1.200000
Total energy: -383.624110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.624110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.596159 (E_RNA)
where:
Base-Base interactions energy: -249.692
where: short stacking energy: -119.736
Base-Backbone interact. energy: 1.867
local terms energy: -140.770855
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -34.437
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -32.766
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: 8, replica: 3
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -387.585682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.585682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.978540 (E_RNA)
where:
Base-Base interactions energy: -246.689
where: short stacking energy: -118.549
Base-Backbone interact. energy: 4.504
local terms energy: -146.794166
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -30.957
flat angles C4'-P-C4' energy: -33.107
flat angles P-C4'-P energy: -23.142
tors. eta vs tors. theta energy: -33.634
Dist. restrs. and SS energy: 1.393 (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: 7
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -292.555092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.555092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.991100 (E_RNA)
where:
Base-Base interactions energy: -161.180
where: short stacking energy: -77.006
Base-Backbone interact. energy: -0.446
local terms energy: -133.783797
where:
bonds (distance) C4'-P energy: -32.877
bonds (distance) P-C4' energy: -27.623
flat angles C4'-P-C4' energy: -33.262
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -17.074
Dist. restrs. and SS energy: 2.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -185.910850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.910850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.135657 (E_RNA)
where:
Base-Base interactions energy: -91.581
where: short stacking energy: -61.961
Base-Backbone interact. energy: -0.363
local terms energy: -100.191927
where:
bonds (distance) C4'-P energy: -31.194
bonds (distance) P-C4' energy: -34.603
flat angles C4'-P-C4' energy: -16.960
flat angles P-C4'-P energy: -12.770
tors. eta vs tors. theta energy: -4.664
Dist. restrs. and SS energy: 6.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -555.714964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.714964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.671065 (E_RNA)
where:
Base-Base interactions energy: -374.725
where: short stacking energy: -170.458
Base-Backbone interact. energy: -0.015
local terms energy: -182.931229
where:
bonds (distance) C4'-P energy: -32.988
bonds (distance) P-C4' energy: -36.724
flat angles C4'-P-C4' energy: -35.988
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -54.189
Dist. restrs. and SS energy: 1.956 (S_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: 289
Temperature: 0.950000
Total energy: -544.618159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.618159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.999032 (E_RNA)
where:
Base-Base interactions energy: -365.346
where: short stacking energy: -140.089
Base-Backbone interact. energy: -0.596
local terms energy: -181.056833
where:
bonds (distance) C4'-P energy: -34.446
bonds (distance) P-C4' energy: -33.228
flat angles C4'-P-C4' energy: -35.790
flat angles P-C4'-P energy: -30.164
tors. eta vs tors. theta energy: -47.429
Dist. restrs. and SS energy: 2.381 (S_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: 289
Temperature: 1.000000
Total energy: -539.997611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.997611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.465026 (E_RNA)
where:
Base-Base interactions energy: -363.340
where: short stacking energy: -162.714
Base-Backbone interact. energy: -0.016
local terms energy: -178.108374
where:
bonds (distance) C4'-P energy: -34.452
bonds (distance) P-C4' energy: -28.168
flat angles C4'-P-C4' energy: -37.074
flat angles P-C4'-P energy: -25.475
tors. eta vs tors. theta energy: -52.940
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -539.282649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.282649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.690500 (E_RNA)
where:
Base-Base interactions energy: -355.986
where: short stacking energy: -163.272
Base-Backbone interact. energy: -0.404
local terms energy: -185.330127
where:
bonds (distance) C4'-P energy: -32.809
bonds (distance) P-C4' energy: -32.071
flat angles C4'-P-C4' energy: -34.136
flat angles P-C4'-P energy: -32.147
tors. eta vs tors. theta energy: -54.167
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -508.617750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.617750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.640123 (E_RNA)
where:
Base-Base interactions energy: -340.620
where: short stacking energy: -142.859
Base-Backbone interact. energy: -0.062
local terms energy: -168.958224
where:
bonds (distance) C4'-P energy: -28.574
bonds (distance) P-C4' energy: -30.396
flat angles C4'-P-C4' energy: -35.727
flat angles P-C4'-P energy: -22.744
tors. eta vs tors. theta energy: -51.517
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -431.871020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.871020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.627403 (E_RNA)
where:
Base-Base interactions energy: -293.678
where: short stacking energy: -130.887
Base-Backbone interact. energy: -0.753
local terms energy: -140.196461
where:
bonds (distance) C4'-P energy: -25.740
bonds (distance) P-C4' energy: -22.596
flat angles C4'-P-C4' energy: -27.156
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -40.900
Dist. restrs. and SS energy: 2.756 (S_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: 289
Temperature: 1.200000
Total energy: -369.682113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.682113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.967889 (E_RNA)
where:
Base-Base interactions energy: -227.229
where: short stacking energy: -106.469
Base-Backbone interact. energy: -0.498
local terms energy: -144.240980
where:
bonds (distance) C4'-P energy: -32.144
bonds (distance) P-C4' energy: -35.990
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -15.722
tors. eta vs tors. theta energy: -28.080
Dist. restrs. and SS energy: 2.286 (S_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: 289
Temperature: 1.250000
Total energy: -363.948158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.948158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.310853 (E_RNA)
where:
Base-Base interactions energy: -231.003
where: short stacking energy: -105.369
Base-Backbone interact. energy: -0.907
local terms energy: -134.400324
where:
bonds (distance) C4'-P energy: -28.556
bonds (distance) P-C4' energy: -33.256
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -12.930
tors. eta vs tors. theta energy: -27.990
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -284.008182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.008182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.369582 (E_RNA)
where:
Base-Base interactions energy: -161.023
where: short stacking energy: -80.562
Base-Backbone interact. energy: 0.455
local terms energy: -125.802176
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -32.249
flat angles C4'-P-C4' energy: -28.626
flat angles P-C4'-P energy: -13.675
tors. eta vs tors. theta energy: -22.348
Dist. restrs. and SS energy: 2.361 (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: 4
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -189.134426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.134426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.969440 (E_RNA)
where:
Base-Base interactions energy: -100.000
where: short stacking energy: -60.408
Base-Backbone interact. energy: -0.410
local terms energy: -100.560093
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -26.050
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -0.933
Dist. restrs. and SS energy: 11.835 (S_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: 290
Temperature: 0.900000
Total energy: -559.956426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.956426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.502067 (E_RNA)
where:
Base-Base interactions energy: -383.193
where: short stacking energy: -169.366
Base-Backbone interact. energy: -0.015
local terms energy: -179.294065
where:
bonds (distance) C4'-P energy: -32.761
bonds (distance) P-C4' energy: -33.718
flat angles C4'-P-C4' energy: -38.694
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -51.160
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -537.387672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.387672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.325516 (E_RNA)
where:
Base-Base interactions energy: -372.234
where: short stacking energy: -158.483
Base-Backbone interact. energy: -1.066
local terms energy: -167.467625
where:
bonds (distance) C4'-P energy: -27.416
bonds (distance) P-C4' energy: -33.667
flat angles C4'-P-C4' energy: -35.987
flat angles P-C4'-P energy: -19.852
tors. eta vs tors. theta energy: -50.546
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -539.297904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.297904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.203480 (E_RNA)
where:
Base-Base interactions energy: -363.951
where: short stacking energy: -160.400
Base-Backbone interact. energy: -0.252
local terms energy: -177.000603
where:
bonds (distance) C4'-P energy: -25.723
bonds (distance) P-C4' energy: -37.463
flat angles C4'-P-C4' energy: -36.061
flat angles P-C4'-P energy: -26.843
tors. eta vs tors. theta energy: -50.911
Dist. restrs. and SS energy: 1.906 (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: 9
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -538.200459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.200459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.641760 (E_RNA)
where:
Base-Base interactions energy: -375.016
where: short stacking energy: -159.429
Base-Backbone interact. energy: -0.233
local terms energy: -164.392178
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -40.276
flat angles P-C4'-P energy: -23.442
tors. eta vs tors. theta energy: -44.891
Dist. restrs. and SS energy: 1.441 (S_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: 290
Temperature: 1.100000
Total energy: -499.465536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.465536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.930359 (E_RNA)
where:
Base-Base interactions energy: -335.413
where: short stacking energy: -149.395
Base-Backbone interact. energy: -0.016
local terms energy: -166.500829
where:
bonds (distance) C4'-P energy: -25.546
bonds (distance) P-C4' energy: -33.182
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -26.443
tors. eta vs tors. theta energy: -48.173
Dist. restrs. and SS energy: 2.465 (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: 2
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -432.904947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.904947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.938419 (E_RNA)
where:
Base-Base interactions energy: -273.455
where: short stacking energy: -115.859
Base-Backbone interact. energy: 0.176
local terms energy: -162.397619
where:
bonds (distance) C4'-P energy: -30.356
bonds (distance) P-C4' energy: -32.759
flat angles C4'-P-C4' energy: -34.901
flat angles P-C4'-P energy: -27.613
tors. eta vs tors. theta energy: -36.769
Dist. restrs. and SS energy: 2.033 (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: 3
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -402.752919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.752919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.770328 (E_RNA)
where:
Base-Base interactions energy: -256.013
where: short stacking energy: -126.843
Base-Backbone interact. energy: 0.141
local terms energy: -149.057033
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -34.976
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -29.680
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -353.803714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.803714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.199753 (E_RNA)
where:
Base-Base interactions energy: -243.274
where: short stacking energy: -105.731
Base-Backbone interact. energy: 0.821
local terms energy: -113.746500
where:
bonds (distance) C4'-P energy: -19.046
bonds (distance) P-C4' energy: -26.858
flat angles C4'-P-C4' energy: -26.533
flat angles P-C4'-P energy: -15.398
tors. eta vs tors. theta energy: -25.911
Dist. restrs. and SS energy: 2.396 (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: 7
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -294.858935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.858935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.221260 (E_RNA)
where:
Base-Base interactions energy: -184.173
where: short stacking energy: -99.136
Base-Backbone interact. energy: -0.472
local terms energy: -112.576621
where:
bonds (distance) C4'-P energy: -20.622
bonds (distance) P-C4' energy: -32.282
flat angles C4'-P-C4' energy: -27.457
flat angles P-C4'-P energy: -7.859
tors. eta vs tors. theta energy: -24.356
Dist. restrs. and SS energy: 2.362 (S_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: 290
Temperature: 1.350000
Total energy: -184.453522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.453522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.670247 (E_RNA)
where:
Base-Base interactions energy: -100.894
where: short stacking energy: -41.806
Base-Backbone interact. energy: 0.567
local terms energy: -90.342860
where:
bonds (distance) C4'-P energy: -26.667
bonds (distance) P-C4' energy: -22.291
flat angles C4'-P-C4' energy: -27.227
flat angles P-C4'-P energy: -16.445
tors. eta vs tors. theta energy: 2.287
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: 1, replica: 10
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -550.082840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.082840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.025104 (E_RNA)
where:
Base-Base interactions energy: -364.619
where: short stacking energy: -168.217
Base-Backbone interact. energy: -0.120
local terms energy: -187.286187
where:
bonds (distance) C4'-P energy: -34.263
bonds (distance) P-C4' energy: -36.784
flat angles C4'-P-C4' energy: -34.503
flat angles P-C4'-P energy: -31.761
tors. eta vs tors. theta energy: -49.975
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -548.939081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.939081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.207937 (E_RNA)
where:
Base-Base interactions energy: -379.578
where: short stacking energy: -160.562
Base-Backbone interact. energy: -0.178
local terms energy: -171.081010
where:
bonds (distance) C4'-P energy: -28.551
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -37.585
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -54.082
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -531.758078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.758078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.490081 (E_RNA)
where:
Base-Base interactions energy: -355.485
where: short stacking energy: -156.571
Base-Backbone interact. energy: -0.638
local terms energy: -177.367551
where:
bonds (distance) C4'-P energy: -32.247
bonds (distance) P-C4' energy: -37.822
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -50.202
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -522.399591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.399591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.263978 (E_RNA)
where:
Base-Base interactions energy: -361.386
where: short stacking energy: -143.487
Base-Backbone interact. energy: -0.831
local terms energy: -163.046997
where:
bonds (distance) C4'-P energy: -33.843
bonds (distance) P-C4' energy: -29.215
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -28.307
tors. eta vs tors. theta energy: -41.402
Dist. restrs. and SS energy: 2.864 (S_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: 291
Temperature: 1.100000
Total energy: -523.774898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.774898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.880186 (E_RNA)
where:
Base-Base interactions energy: -351.598
where: short stacking energy: -158.545
Base-Backbone interact. energy: -0.065
local terms energy: -173.217723
where:
bonds (distance) C4'-P energy: -32.817
bonds (distance) P-C4' energy: -35.470
flat angles C4'-P-C4' energy: -29.998
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -50.488
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -422.792836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.792836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.425070 (E_RNA)
where:
Base-Base interactions energy: -274.485
where: short stacking energy: -140.392
Base-Backbone interact. energy: -1.907
local terms energy: -149.032304
where:
bonds (distance) C4'-P energy: -28.680
bonds (distance) P-C4' energy: -27.337
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -40.786
Dist. restrs. and SS energy: 2.632 (S_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: 291
Temperature: 1.200000
Total energy: -418.821178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.821178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.976911 (E_RNA)
where:
Base-Base interactions energy: -274.488
where: short stacking energy: -121.132
Base-Backbone interact. energy: -0.089
local terms energy: -146.399617
where:
bonds (distance) C4'-P energy: -31.506
bonds (distance) P-C4' energy: -30.528
flat angles C4'-P-C4' energy: -32.620
flat angles P-C4'-P energy: -15.400
tors. eta vs tors. theta energy: -36.345
Dist. restrs. and SS energy: 2.156 (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: 8
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -381.708145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.708145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.140439 (E_RNA)
where:
Base-Base interactions energy: -247.232
where: short stacking energy: -99.582
Base-Backbone interact. energy: -0.397
local terms energy: -136.511754
where:
bonds (distance) C4'-P energy: -31.078
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -23.917
Dist. restrs. and SS energy: 2.432 (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: 7
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -275.920376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.920376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.947822 (E_RNA)
where:
Base-Base interactions energy: -158.441
where: short stacking energy: -78.979
Base-Backbone interact. energy: -0.829
local terms energy: -119.678297
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -34.376
flat angles C4'-P-C4' energy: -20.573
flat angles P-C4'-P energy: -14.520
tors. eta vs tors. theta energy: -21.850
Dist. restrs. and SS energy: 3.027 (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: 4
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -187.561586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.561586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.372639 (E_RNA)
where:
Base-Base interactions energy: -97.394
where: short stacking energy: -56.415
Base-Backbone interact. energy: 2.883
local terms energy: -101.862180
where:
bonds (distance) C4'-P energy: -25.868
bonds (distance) P-C4' energy: -26.761
flat angles C4'-P-C4' energy: -22.095
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -5.415
Dist. restrs. and SS energy: 8.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -558.105985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.105985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.925102 (E_RNA)
where:
Base-Base interactions energy: -381.044
where: short stacking energy: -155.471
Base-Backbone interact. energy: 2.467
local terms energy: -182.506737
where:
bonds (distance) C4'-P energy: -34.236
bonds (distance) P-C4' energy: -35.122
flat angles C4'-P-C4' energy: -36.183
flat angles P-C4'-P energy: -25.387
tors. eta vs tors. theta energy: -51.578
Dist. restrs. and SS energy: 2.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -555.692103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.692103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.415356 (E_RNA)
where:
Base-Base interactions energy: -373.665
where: short stacking energy: -155.734
Base-Backbone interact. energy: -0.030
local terms energy: -184.720070
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -39.369
flat angles C4'-P-C4' energy: -38.346
flat angles P-C4'-P energy: -26.423
tors. eta vs tors. theta energy: -51.842
Dist. restrs. and SS energy: 2.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -539.386742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.386742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.748864 (E_RNA)
where:
Base-Base interactions energy: -363.357
where: short stacking energy: -165.091
Base-Backbone interact. energy: -0.792
local terms energy: -177.598971
where:
bonds (distance) C4'-P energy: -32.019
bonds (distance) P-C4' energy: -39.070
flat angles C4'-P-C4' energy: -35.808
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -49.461
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -531.774573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.774573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.889511 (E_RNA)
where:
Base-Base interactions energy: -354.035
where: short stacking energy: -165.308
Base-Backbone interact. energy: 0.915
local terms energy: -180.769287
where:
bonds (distance) C4'-P energy: -30.815
bonds (distance) P-C4' energy: -37.567
flat angles C4'-P-C4' energy: -38.303
flat angles P-C4'-P energy: -25.462
tors. eta vs tors. theta energy: -48.622
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -519.978910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.978910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.558226 (E_RNA)
where:
Base-Base interactions energy: -351.109
where: short stacking energy: -148.418
Base-Backbone interact. energy: -0.633
local terms energy: -170.816134
where:
bonds (distance) C4'-P energy: -32.726
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -37.502
flat angles P-C4'-P energy: -24.970
tors. eta vs tors. theta energy: -47.863
Dist. restrs. and SS energy: 2.579 (S_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: 292
Temperature: 1.150000
Total energy: -439.756371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.756371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.674918 (E_RNA)
where:
Base-Base interactions energy: -283.963
where: short stacking energy: -119.360
Base-Backbone interact. energy: -1.604
local terms energy: -156.107365
where:
bonds (distance) C4'-P energy: -29.113
bonds (distance) P-C4' energy: -30.649
flat angles C4'-P-C4' energy: -35.096
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -40.034
Dist. restrs. and SS energy: 1.919 (S_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: 292
Temperature: 1.200000
Total energy: -377.881271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.881271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.362666 (E_RNA)
where:
Base-Base interactions energy: -246.823
where: short stacking energy: -110.398
Base-Backbone interact. energy: -0.361
local terms energy: -134.178425
where:
bonds (distance) C4'-P energy: -28.060
bonds (distance) P-C4' energy: -35.056
flat angles C4'-P-C4' energy: -27.099
flat angles P-C4'-P energy: -19.221
tors. eta vs tors. theta energy: -24.742
Dist. restrs. and SS energy: 3.481 (S_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: 292
Temperature: 1.250000
Total energy: -388.038931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.038931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.975415 (E_RNA)
where:
Base-Base interactions energy: -256.012
where: short stacking energy: -118.023
Base-Backbone interact. energy: -0.498
local terms energy: -133.466240
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -30.455
flat angles C4'-P-C4' energy: -26.266
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -30.282
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -320.714773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.714773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.966440 (E_RNA)
where:
Base-Base interactions energy: -211.319
where: short stacking energy: -86.379
Base-Backbone interact. energy: -0.272
local terms energy: -112.375215
where:
bonds (distance) C4'-P energy: -30.892
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -18.744
flat angles P-C4'-P energy: -15.371
tors. eta vs tors. theta energy: -15.975
Dist. restrs. and SS energy: 3.252 (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: 4
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -193.253514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.253514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.640823 (E_RNA)
where:
Base-Base interactions energy: -99.779
where: short stacking energy: -51.477
Base-Backbone interact. energy: 1.320
local terms energy: -102.182025
where:
bonds (distance) C4'-P energy: -29.480
bonds (distance) P-C4' energy: -25.967
flat angles C4'-P-C4' energy: -25.280
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -0.814
Dist. restrs. and SS energy: 7.387 (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: 1
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -563.004206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.004206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.289379 (E_RNA)
where:
Base-Base interactions energy: -387.956
where: short stacking energy: -154.678
Base-Backbone interact. energy: -0.294
local terms energy: -182.423348
where:
bonds (distance) C4'-P energy: -33.788
bonds (distance) P-C4' energy: -34.601
flat angles C4'-P-C4' energy: -35.776
flat angles P-C4'-P energy: -28.703
tors. eta vs tors. theta energy: -49.556
Dist. restrs. and SS energy: 3.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.384 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -527.036152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.036152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.252874 (E_RNA)
where:
Base-Base interactions energy: -352.295
where: short stacking energy: -166.279
Base-Backbone interact. energy: -0.038
local terms energy: -175.919820
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -32.199
flat angles C4'-P-C4' energy: -33.419
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -54.988
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -553.475351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.475351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.339387 (E_RNA)
where:
Base-Base interactions energy: -371.430
where: short stacking energy: -166.031
Base-Backbone interact. energy: -0.676
local terms energy: -184.233346
where:
bonds (distance) C4'-P energy: -34.181
bonds (distance) P-C4' energy: -33.693
flat angles C4'-P-C4' energy: -36.719
flat angles P-C4'-P energy: -26.033
tors. eta vs tors. theta energy: -53.608
Dist. restrs. and SS energy: 2.864 (S_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: -521.275804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.275804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.462835 (E_RNA)
where:
Base-Base interactions energy: -353.837
where: short stacking energy: -149.102
Base-Backbone interact. energy: -0.270
local terms energy: -169.355447
where:
bonds (distance) C4'-P energy: -23.883
bonds (distance) P-C4' energy: -36.189
flat angles C4'-P-C4' energy: -38.620
flat angles P-C4'-P energy: -22.511
tors. eta vs tors. theta energy: -48.153
Dist. restrs. and SS energy: 2.187 (S_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: 293
Temperature: 1.100000
Total energy: -519.695983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.695983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.189605 (E_RNA)
where:
Base-Base interactions energy: -348.464
where: short stacking energy: -158.722
Base-Backbone interact. energy: 0.433
local terms energy: -173.158543
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -35.193
flat angles C4'-P-C4' energy: -36.648
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -52.879
Dist. restrs. and SS energy: 1.494 (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: 8
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -401.867880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.867880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.163183 (E_RNA)
where:
Base-Base interactions energy: -271.425
where: short stacking energy: -111.037
Base-Backbone interact. energy: -0.539
local terms energy: -132.199593
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -26.989
flat angles C4'-P-C4' energy: -32.766
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -25.660
Dist. restrs. and SS energy: 2.295 (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: 2
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -443.776363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.776363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.613961 (E_RNA)
where:
Base-Base interactions energy: -284.153
where: short stacking energy: -135.357
Base-Backbone interact. energy: -0.993
local terms energy: -160.467101
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -36.158
flat angles C4'-P-C4' energy: -37.600
flat angles P-C4'-P energy: -21.914
tors. eta vs tors. theta energy: -39.504
Dist. restrs. and SS energy: 1.838 (S_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: 293
Temperature: 1.250000
Total energy: -395.135876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.135876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.960266 (E_RNA)
where:
Base-Base interactions energy: -246.824
where: short stacking energy: -115.790
Base-Backbone interact. energy: 1.050
local terms energy: -151.186604
where:
bonds (distance) C4'-P energy: -24.128
bonds (distance) P-C4' energy: -34.706
flat angles C4'-P-C4' energy: -34.936
flat angles P-C4'-P energy: -19.370
tors. eta vs tors. theta energy: -38.047
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -318.879005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.879005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.601278 (E_RNA)
where:
Base-Base interactions energy: -217.952
where: short stacking energy: -98.529
Base-Backbone interact. energy: -0.290
local terms energy: -102.360100
where:
bonds (distance) C4'-P energy: -21.451
bonds (distance) P-C4' energy: -25.296
flat angles C4'-P-C4' energy: -21.245
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -21.229
Dist. restrs. and SS energy: 1.722 (S_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: 293
Temperature: 1.350000
Total energy: -196.810498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.810498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.961433 (E_RNA)
where:
Base-Base interactions energy: -101.205
where: short stacking energy: -59.089
Base-Backbone interact. energy: -1.143
local terms energy: -105.613908
where:
bonds (distance) C4'-P energy: -29.300
bonds (distance) P-C4' energy: -30.405
flat angles C4'-P-C4' energy: -22.964
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -4.924
Dist. restrs. and SS energy: 11.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -571.232139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.232139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.464527 (E_RNA)
where:
Base-Base interactions energy: -388.299
where: short stacking energy: -157.531
Base-Backbone interact. energy: -0.055
local terms energy: -186.236660
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -36.481
flat angles C4'-P-C4' energy: -40.477
flat angles P-C4'-P energy: -26.823
tors. eta vs tors. theta energy: -52.257
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -538.559509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.559509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.845922 (E_RNA)
where:
Base-Base interactions energy: -365.847
where: short stacking energy: -154.272
Base-Backbone interact. energy: 1.717
local terms energy: -176.715561
where:
bonds (distance) C4'-P energy: -28.689
bonds (distance) P-C4' energy: -35.521
flat angles C4'-P-C4' energy: -39.968
flat angles P-C4'-P energy: -24.708
tors. eta vs tors. theta energy: -47.830
Dist. restrs. and SS energy: 2.286 (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: 10
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -557.381379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.381379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.877346 (E_RNA)
where:
Base-Base interactions energy: -374.901
where: short stacking energy: -174.259
Base-Backbone interact. energy: -0.038
local terms energy: -183.938452
where:
bonds (distance) C4'-P energy: -30.143
bonds (distance) P-C4' energy: -36.747
flat angles C4'-P-C4' energy: -41.115
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -51.914
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -525.228582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.228582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.562652 (E_RNA)
where:
Base-Base interactions energy: -354.545
where: short stacking energy: -153.575
Base-Backbone interact. energy: -0.248
local terms energy: -172.769010
where:
bonds (distance) C4'-P energy: -30.775
bonds (distance) P-C4' energy: -33.236
flat angles C4'-P-C4' energy: -38.811
flat angles P-C4'-P energy: -22.947
tors. eta vs tors. theta energy: -47.000
Dist. restrs. and SS energy: 2.334 (S_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: 294
Temperature: 1.100000
Total energy: -503.538203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.538203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.915859 (E_RNA)
where:
Base-Base interactions energy: -341.522
where: short stacking energy: -153.127
Base-Backbone interact. energy: -0.238
local terms energy: -165.155965
where:
bonds (distance) C4'-P energy: -31.762
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -36.122
flat angles P-C4'-P energy: -25.140
tors. eta vs tors. theta energy: -44.225
Dist. restrs. and SS energy: 3.378 (S_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: 294
Temperature: 1.150000
Total energy: -415.332937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.332937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.372665 (E_RNA)
where:
Base-Base interactions energy: -271.975
where: short stacking energy: -117.594
Base-Backbone interact. energy: -0.264
local terms energy: -147.240300
where:
bonds (distance) C4'-P energy: -29.217
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -33.789
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -437.660121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.660121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.427432 (E_RNA)
where:
Base-Base interactions energy: -288.557
where: short stacking energy: -132.939
Base-Backbone interact. energy: -0.892
local terms energy: -150.978744
where:
bonds (distance) C4'-P energy: -33.381
bonds (distance) P-C4' energy: -30.613
flat angles C4'-P-C4' energy: -23.497
flat angles P-C4'-P energy: -24.519
tors. eta vs tors. theta energy: -38.968
Dist. restrs. and SS energy: 2.767 (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: 3
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -384.416093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.416093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.375430 (E_RNA)
where:
Base-Base interactions energy: -255.816
where: short stacking energy: -109.347
Base-Backbone interact. energy: -0.856
local terms energy: -129.704354
where:
bonds (distance) C4'-P energy: -23.031
bonds (distance) P-C4' energy: -25.958
flat angles C4'-P-C4' energy: -30.018
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -29.527
Dist. restrs. and SS energy: 1.959 (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: 7
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -341.228018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.228018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.600872 (E_RNA)
where:
Base-Base interactions energy: -213.650
where: short stacking energy: -110.137
Base-Backbone interact. energy: 5.059
local terms energy: -134.010130
where:
bonds (distance) C4'-P energy: -23.250
bonds (distance) P-C4' energy: -31.607
flat angles C4'-P-C4' energy: -33.033
flat angles P-C4'-P energy: -16.128
tors. eta vs tors. theta energy: -29.992
Dist. restrs. and SS energy: 1.373 (S_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: 294
Temperature: 1.350000
Total energy: -240.890354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.890354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.250467 (E_RNA)
where:
Base-Base interactions energy: -132.495
where: short stacking energy: -55.967
Base-Backbone interact. energy: -0.694
local terms energy: -115.061762
where:
bonds (distance) C4'-P energy: -31.931
bonds (distance) P-C4' energy: -33.155
flat angles C4'-P-C4' energy: -27.259
flat angles P-C4'-P energy: -14.062
tors. eta vs tors. theta energy: -8.653
Dist. restrs. and SS energy: 7.360 (S_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: 295
Temperature: 0.900000
Total energy: -565.416493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.416493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.132000 (E_RNA)
where:
Base-Base interactions energy: -391.548
where: short stacking energy: -164.508
Base-Backbone interact. energy: -0.399
local terms energy: -175.184080
where:
bonds (distance) C4'-P energy: -26.738
bonds (distance) P-C4' energy: -29.984
flat angles C4'-P-C4' energy: -38.654
flat angles P-C4'-P energy: -27.266
tors. eta vs tors. theta energy: -52.542
Dist. restrs. and SS energy: 1.716 (S_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: 295
Temperature: 0.950000
Total energy: -528.026236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.026236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.178089 (E_RNA)
where:
Base-Base interactions energy: -355.823
where: short stacking energy: -149.463
Base-Backbone interact. energy: -0.101
local terms energy: -174.253669
where:
bonds (distance) C4'-P energy: -32.591
bonds (distance) P-C4' energy: -36.087
flat angles C4'-P-C4' energy: -36.852
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -45.624
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -549.875024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.875024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.660237 (E_RNA)
where:
Base-Base interactions energy: -376.041
where: short stacking energy: -164.303
Base-Backbone interact. energy: -0.605
local terms energy: -176.014039
where:
bonds (distance) C4'-P energy: -33.269
bonds (distance) P-C4' energy: -31.479
flat angles C4'-P-C4' energy: -35.783
flat angles P-C4'-P energy: -25.943
tors. eta vs tors. theta energy: -49.540
Dist. restrs. and SS energy: 2.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -516.712158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.712158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.462284 (E_RNA)
where:
Base-Base interactions energy: -363.109
where: short stacking energy: -150.519
Base-Backbone interact. energy: -0.300
local terms energy: -156.053041
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -34.871
flat angles C4'-P-C4' energy: -34.742
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -45.838
Dist. restrs. and SS energy: 2.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -516.324965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.324965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.454464 (E_RNA)
where:
Base-Base interactions energy: -356.261
where: short stacking energy: -148.647
Base-Backbone interact. energy: 0.216
local terms energy: -162.409982
where:
bonds (distance) C4'-P energy: -34.293
bonds (distance) P-C4' energy: -26.515
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -24.206
tors. eta vs tors. theta energy: -47.533
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -425.001613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.001613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.115489 (E_RNA)
where:
Base-Base interactions energy: -275.915
where: short stacking energy: -126.865
Base-Backbone interact. energy: 0.166
local terms energy: -151.366964
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -34.633
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -39.972
Dist. restrs. and SS energy: 2.114 (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: 8
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -377.896957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.896957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.344782 (E_RNA)
where:
Base-Base interactions energy: -254.324
where: short stacking energy: -110.224
Base-Backbone interact. energy: -0.930
local terms energy: -125.090835
where:
bonds (distance) C4'-P energy: -30.497
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -23.926
flat angles P-C4'-P energy: -14.306
tors. eta vs tors. theta energy: -28.513
Dist. restrs. and SS energy: 2.448 (S_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: 295
Temperature: 1.250000
Total energy: -418.912929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.912929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.399888 (E_RNA)
where:
Base-Base interactions energy: -270.554
where: short stacking energy: -124.646
Base-Backbone interact. energy: -0.867
local terms energy: -149.979129
where:
bonds (distance) C4'-P energy: -31.286
bonds (distance) P-C4' energy: -32.367
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -25.948
tors. eta vs tors. theta energy: -30.994
Dist. restrs. and SS energy: 2.487 (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: 7
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -338.573907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.573907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.789249 (E_RNA)
where:
Base-Base interactions energy: -209.902
where: short stacking energy: -111.164
Base-Backbone interact. energy: 1.486
local terms energy: -133.373117
where:
bonds (distance) C4'-P energy: -31.045
bonds (distance) P-C4' energy: -28.967
flat angles C4'-P-C4' energy: -28.413
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -24.536
Dist. restrs. and SS energy: 3.215 (S_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: 295
Temperature: 1.350000
Total energy: -258.951317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.951317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.058239 (E_RNA)
where:
Base-Base interactions energy: -149.072
where: short stacking energy: -75.753
Base-Backbone interact. energy: -0.337
local terms energy: -115.649239
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -29.498
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -13.444
tors. eta vs tors. theta energy: -14.656
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: 1, replica: 1
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -571.068179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.068179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.330731 (E_RNA)
where:
Base-Base interactions energy: -380.913
where: short stacking energy: -160.794
Base-Backbone interact. energy: -1.004
local terms energy: -190.738282
where:
bonds (distance) C4'-P energy: -36.871
bonds (distance) P-C4' energy: -38.690
flat angles C4'-P-C4' energy: -39.108
flat angles P-C4'-P energy: -27.434
tors. eta vs tors. theta energy: -48.635
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -555.397964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.397964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.910489 (E_RNA)
where:
Base-Base interactions energy: -374.154
where: short stacking energy: -171.182
Base-Backbone interact. energy: -0.016
local terms energy: -183.740609
where:
bonds (distance) C4'-P energy: -34.315
bonds (distance) P-C4' energy: -33.823
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -24.969
tors. eta vs tors. theta energy: -56.046
Dist. restrs. and SS energy: 2.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -531.986119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.986119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.946686 (E_RNA)
where:
Base-Base interactions energy: -353.476
where: short stacking energy: -146.377
Base-Backbone interact. energy: -0.833
local terms energy: -179.638480
where:
bonds (distance) C4'-P energy: -34.124
bonds (distance) P-C4' energy: -33.226
flat angles C4'-P-C4' energy: -38.901
flat angles P-C4'-P energy: -29.257
tors. eta vs tors. theta energy: -44.130
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -519.430302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.430302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.640678 (E_RNA)
where:
Base-Base interactions energy: -359.662
where: short stacking energy: -157.050
Base-Backbone interact. energy: 2.767
local terms energy: -164.746083
where:
bonds (distance) C4'-P energy: -32.376
bonds (distance) P-C4' energy: -29.283
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -19.502
tors. eta vs tors. theta energy: -50.220
Dist. restrs. and SS energy: 2.210 (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: 9
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -509.547859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.547859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.075608 (E_RNA)
where:
Base-Base interactions energy: -341.704
where: short stacking energy: -148.794
Base-Backbone interact. energy: -2.221
local terms energy: -168.150098
where:
bonds (distance) C4'-P energy: -29.197
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -49.798
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -449.395692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.395692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.997170 (E_RNA)
where:
Base-Base interactions energy: -297.795
where: short stacking energy: -136.777
Base-Backbone interact. energy: -0.497
local terms energy: -153.704711
where:
bonds (distance) C4'-P energy: -30.434
bonds (distance) P-C4' energy: -31.771
flat angles C4'-P-C4' energy: -33.107
flat angles P-C4'-P energy: -21.386
tors. eta vs tors. theta energy: -37.006
Dist. restrs. and SS energy: 2.601 (S_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: 296
Temperature: 1.200000
Total energy: -379.268520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.268520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.048137 (E_RNA)
where:
Base-Base interactions energy: -250.688
where: short stacking energy: -104.232
Base-Backbone interact. energy: 0.564
local terms energy: -131.924234
where:
bonds (distance) C4'-P energy: -25.804
bonds (distance) P-C4' energy: -28.913
flat angles C4'-P-C4' energy: -28.233
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -28.905
Dist. restrs. and SS energy: 2.780 (S_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: 296
Temperature: 1.250000
Total energy: -335.605661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.605661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.713965 (E_RNA)
where:
Base-Base interactions energy: -215.981
where: short stacking energy: -97.303
Base-Backbone interact. energy: -1.779
local terms energy: -120.954354
where:
bonds (distance) C4'-P energy: -30.778
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -28.000
flat angles P-C4'-P energy: -10.555
tors. eta vs tors. theta energy: -21.466
Dist. restrs. and SS energy: 3.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -322.049131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.049131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.638904 (E_RNA)
where:
Base-Base interactions energy: -207.683
where: short stacking energy: -115.019
Base-Backbone interact. energy: -0.145
local terms energy: -116.811215
where:
bonds (distance) C4'-P energy: -21.484
bonds (distance) P-C4' energy: -23.679
flat angles C4'-P-C4' energy: -29.131
flat angles P-C4'-P energy: -14.056
tors. eta vs tors. theta energy: -28.461
Dist. restrs. and SS energy: 2.590 (S_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: 296
Temperature: 1.350000
Total energy: -163.681234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.681234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.227198 (E_RNA)
where:
Base-Base interactions energy: -65.255
where: short stacking energy: -37.379
Base-Backbone interact. energy: -1.417
local terms energy: -105.555595
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -30.784
flat angles C4'-P-C4' energy: -27.163
flat angles P-C4'-P energy: -19.007
tors. eta vs tors. theta energy: 0.258
Dist. restrs. and SS energy: 8.546 (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: 1
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -575.063826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.063826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.142000 (E_RNA)
where:
Base-Base interactions energy: -400.920
where: short stacking energy: -163.637
Base-Backbone interact. energy: 0.132
local terms energy: -176.353425
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -40.090
flat angles C4'-P-C4' energy: -35.849
flat angles P-C4'-P energy: -22.511
tors. eta vs tors. theta energy: -47.962
Dist. restrs. and SS energy: 2.078 (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: 10
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -550.716107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.716107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.392896 (E_RNA)
where:
Base-Base interactions energy: -370.358
where: short stacking energy: -162.803
Base-Backbone interact. energy: -0.085
local terms energy: -181.949517
where:
bonds (distance) C4'-P energy: -30.737
bonds (distance) P-C4' energy: -33.777
flat angles C4'-P-C4' energy: -36.363
flat angles P-C4'-P energy: -28.000
tors. eta vs tors. theta energy: -53.072
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -534.170935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.170935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.175699 (E_RNA)
where:
Base-Base interactions energy: -371.393
where: short stacking energy: -159.416
Base-Backbone interact. energy: -0.364
local terms energy: -165.418761
where:
bonds (distance) C4'-P energy: -33.754
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -35.004
flat angles P-C4'-P energy: -18.140
tors. eta vs tors. theta energy: -51.154
Dist. restrs. and SS energy: 3.005 (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: 9
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -514.105252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.105252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.948657 (E_RNA)
where:
Base-Base interactions energy: -351.122
where: short stacking energy: -158.088
Base-Backbone interact. energy: -0.073
local terms energy: -164.753307
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -32.670
flat angles C4'-P-C4' energy: -35.806
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -49.777
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -512.185465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.185465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.908259 (E_RNA)
where:
Base-Base interactions energy: -344.197
where: short stacking energy: -156.239
Base-Backbone interact. energy: -0.621
local terms energy: -171.090505
where:
bonds (distance) C4'-P energy: -31.368
bonds (distance) P-C4' energy: -34.488
flat angles C4'-P-C4' energy: -34.854
flat angles P-C4'-P energy: -19.987
tors. eta vs tors. theta energy: -50.393
Dist. restrs. and SS energy: 3.723 (S_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: 297
Temperature: 1.150000
Total energy: -440.599753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.599753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.950042 (E_RNA)
where:
Base-Base interactions energy: -287.441
where: short stacking energy: -114.020
Base-Backbone interact. energy: -0.139
local terms energy: -155.370303
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -36.087
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -23.381
tors. eta vs tors. theta energy: -35.800
Dist. restrs. and SS energy: 2.350 (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: 3
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -395.791736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.791736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.512922 (E_RNA)
where:
Base-Base interactions energy: -263.064
where: short stacking energy: -114.275
Base-Backbone interact. energy: -0.265
local terms energy: -134.183181
where:
bonds (distance) C4'-P energy: -23.255
bonds (distance) P-C4' energy: -31.178
flat angles C4'-P-C4' energy: -29.343
flat angles P-C4'-P energy: -18.810
tors. eta vs tors. theta energy: -31.597
Dist. restrs. and SS energy: 1.721 (S_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: 297
Temperature: 1.250000
Total energy: -366.344084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.344084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.018422 (E_RNA)
where:
Base-Base interactions energy: -239.272
where: short stacking energy: -107.878
Base-Backbone interact. energy: -1.187
local terms energy: -127.559717
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -27.250
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -18.276
tors. eta vs tors. theta energy: -21.624
Dist. restrs. and SS energy: 1.674 (S_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: -367.246490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.246490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.952455 (E_RNA)
where:
Base-Base interactions energy: -247.580
where: short stacking energy: -88.409
Base-Backbone interact. energy: 0.055
local terms energy: -125.419270
where:
bonds (distance) C4'-P energy: -20.667
bonds (distance) P-C4' energy: -36.856
flat angles C4'-P-C4' energy: -27.564
flat angles P-C4'-P energy: -14.706
tors. eta vs tors. theta energy: -25.626
Dist. restrs. and SS energy: 4.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -205.973996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.973996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.005842 (E_RNA)
where:
Base-Base interactions energy: -111.250
where: short stacking energy: -49.688
Base-Backbone interact. energy: 0.622
local terms energy: -98.377766
where:
bonds (distance) C4'-P energy: -25.254
bonds (distance) P-C4' energy: -31.618
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -2.467
Dist. restrs. and SS energy: 3.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -569.968469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.968469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.836442 (E_RNA)
where:
Base-Base interactions energy: -395.429
where: short stacking energy: -159.275
Base-Backbone interact. energy: -0.928
local terms energy: -176.642954
where:
bonds (distance) C4'-P energy: -30.614
bonds (distance) P-C4' energy: -30.921
flat angles C4'-P-C4' energy: -37.193
flat angles P-C4'-P energy: -28.488
tors. eta vs tors. theta energy: -49.427
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -539.947268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.947268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.558846 (E_RNA)
where:
Base-Base interactions energy: -376.570
where: short stacking energy: -164.387
Base-Backbone interact. energy: 0.828
local terms energy: -166.817063
where:
bonds (distance) C4'-P energy: -37.373
bonds (distance) P-C4' energy: -18.824
flat angles C4'-P-C4' energy: -38.849
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -50.409
Dist. restrs. and SS energy: 2.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -548.134638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.134638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.771608 (E_RNA)
where:
Base-Base interactions energy: -377.643
where: short stacking energy: -157.163
Base-Backbone interact. energy: -0.312
local terms energy: -172.816963
where:
bonds (distance) C4'-P energy: -30.526
bonds (distance) P-C4' energy: -28.997
flat angles C4'-P-C4' energy: -37.347
flat angles P-C4'-P energy: -25.689
tors. eta vs tors. theta energy: -50.258
Dist. restrs. and SS energy: 2.637 (S_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: 298
Temperature: 1.050000
Total energy: -520.522779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.522779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.854365 (E_RNA)
where:
Base-Base interactions energy: -347.283
where: short stacking energy: -165.770
Base-Backbone interact. energy: 1.097
local terms energy: -176.667575
where:
bonds (distance) C4'-P energy: -29.586
bonds (distance) P-C4' energy: -34.906
flat angles C4'-P-C4' energy: -37.333
flat angles P-C4'-P energy: -23.195
tors. eta vs tors. theta energy: -51.648
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -510.851950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.851950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.152039 (E_RNA)
where:
Base-Base interactions energy: -347.088
where: short stacking energy: -152.014
Base-Backbone interact. energy: -0.809
local terms energy: -165.255119
where:
bonds (distance) C4'-P energy: -31.308
bonds (distance) P-C4' energy: -29.083
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -48.290
Dist. restrs. and SS energy: 2.300 (S_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: 298
Temperature: 1.150000
Total energy: -420.083266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.083266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.827381 (E_RNA)
where:
Base-Base interactions energy: -277.429
where: short stacking energy: -122.046
Base-Backbone interact. energy: -0.660
local terms energy: -143.737896
where:
bonds (distance) C4'-P energy: -31.075
bonds (distance) P-C4' energy: -30.208
flat angles C4'-P-C4' energy: -26.556
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -34.390
Dist. restrs. and SS energy: 1.744 (S_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: 298
Temperature: 1.200000
Total energy: -401.396527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.396527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.823438 (E_RNA)
where:
Base-Base interactions energy: -264.377
where: short stacking energy: -119.388
Base-Backbone interact. energy: 0.654
local terms energy: -139.100358
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -28.437
flat angles P-C4'-P energy: -21.097
tors. eta vs tors. theta energy: -31.681
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -353.535098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.535098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.660433 (E_RNA)
where:
Base-Base interactions energy: -219.245
where: short stacking energy: -109.192
Base-Backbone interact. energy: -0.067
local terms energy: -137.348067
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -31.969
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -16.229
tors. eta vs tors. theta energy: -30.450
Dist. restrs. and SS energy: 3.125 (S_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: -330.167855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.167855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.283281 (E_RNA)
where:
Base-Base interactions energy: -219.468
where: short stacking energy: -94.231
Base-Backbone interact. energy: -0.481
local terms energy: -114.334549
where:
bonds (distance) C4'-P energy: -18.517
bonds (distance) P-C4' energy: -33.973
flat angles C4'-P-C4' energy: -28.065
flat angles P-C4'-P energy: -6.735
tors. eta vs tors. theta energy: -27.045
Dist. restrs. and SS energy: 4.115 (S_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: 298
Temperature: 1.350000
Total energy: -196.413678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.413678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.010408 (E_RNA)
where:
Base-Base interactions energy: -97.978
where: short stacking energy: -49.319
Base-Backbone interact. energy: 2.509
local terms energy: -109.541166
where:
bonds (distance) C4'-P energy: -29.763
bonds (distance) P-C4' energy: -31.285
flat angles C4'-P-C4' energy: -24.137
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -3.197
Dist. restrs. and SS energy: 8.597 (S_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: 299
Temperature: 0.900000
Total energy: -578.342743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.342743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.719044 (E_RNA)
where:
Base-Base interactions energy: -397.689
where: short stacking energy: -170.619
Base-Backbone interact. energy: 0.833
local terms energy: -184.739330
where:
bonds (distance) C4'-P energy: -39.095
bonds (distance) P-C4' energy: -29.087
flat angles C4'-P-C4' energy: -37.561
flat angles P-C4'-P energy: -24.701
tors. eta vs tors. theta energy: -54.296
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -556.772814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.772814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.025073 (E_RNA)
where:
Base-Base interactions energy: -369.512
where: short stacking energy: -170.835
Base-Backbone interact. energy: -0.027
local terms energy: -188.486972
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -32.019
flat angles C4'-P-C4' energy: -38.382
flat angles P-C4'-P energy: -31.253
tors. eta vs tors. theta energy: -58.581
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -539.357719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.357719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.879334 (E_RNA)
where:
Base-Base interactions energy: -358.855
where: short stacking energy: -160.300
Base-Backbone interact. energy: -0.602
local terms energy: -181.421907
where:
bonds (distance) C4'-P energy: -33.281
bonds (distance) P-C4' energy: -33.607
flat angles C4'-P-C4' energy: -38.679
flat angles P-C4'-P energy: -24.771
tors. eta vs tors. theta energy: -51.083
Dist. restrs. and SS energy: 1.522 (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: 9
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -527.583211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.583211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.069078 (E_RNA)
where:
Base-Base interactions energy: -360.678
where: short stacking energy: -165.512
Base-Backbone interact. energy: -0.069
local terms energy: -169.322009
where:
bonds (distance) C4'-P energy: -35.741
bonds (distance) P-C4' energy: -24.817
flat angles C4'-P-C4' energy: -33.418
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -53.940
Dist. restrs. and SS energy: 2.486 (S_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: 299
Temperature: 1.100000
Total energy: -476.072420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.072420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.082852 (E_RNA)
where:
Base-Base interactions energy: -334.275
where: short stacking energy: -138.321
Base-Backbone interact. energy: 1.140
local terms energy: -144.947490
where:
bonds (distance) C4'-P energy: -30.588
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -35.404
flat angles P-C4'-P energy: -17.340
tors. eta vs tors. theta energy: -33.169
Dist. restrs. and SS energy: 2.010 (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: 3
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -416.832569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.832569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.890212 (E_RNA)
where:
Base-Base interactions energy: -262.984
where: short stacking energy: -117.797
Base-Backbone interact. energy: 0.912
local terms energy: -157.818402
where:
bonds (distance) C4'-P energy: -28.061
bonds (distance) P-C4' energy: -37.315
flat angles C4'-P-C4' energy: -30.356
flat angles P-C4'-P energy: -25.888
tors. eta vs tors. theta energy: -36.199
Dist. restrs. and SS energy: 3.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -404.817126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.817126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.122335 (E_RNA)
where:
Base-Base interactions energy: -254.127
where: short stacking energy: -124.306
Base-Backbone interact. energy: -0.708
local terms energy: -152.287591
where:
bonds (distance) C4'-P energy: -30.300
bonds (distance) P-C4' energy: -33.496
flat angles C4'-P-C4' energy: -34.766
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -36.202
Dist. restrs. and SS energy: 2.305 (S_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: 299
Temperature: 1.250000
Total energy: -376.810559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.810559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.496106 (E_RNA)
where:
Base-Base interactions energy: -240.587
where: short stacking energy: -103.591
Base-Backbone interact. energy: -0.257
local terms energy: -137.652621
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -28.214
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -29.598
Dist. restrs. and SS energy: 1.686 (S_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: 299
Temperature: 1.300000
Total energy: -331.476701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.476701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.937866 (E_RNA)
where:
Base-Base interactions energy: -200.689
where: short stacking energy: -85.866
Base-Backbone interact. energy: 1.371
local terms energy: -135.689007
where:
bonds (distance) C4'-P energy: -25.925
bonds (distance) P-C4' energy: -41.042
flat angles C4'-P-C4' energy: -22.735
flat angles P-C4'-P energy: -25.805
tors. eta vs tors. theta energy: -20.182
Dist. restrs. and SS energy: 2.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -204.528307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.528307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.276741 (E_RNA)
where:
Base-Base interactions energy: -125.539
where: short stacking energy: -73.678
Base-Backbone interact. energy: 2.503
local terms energy: -88.968183
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -24.055
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -15.623
tors. eta vs tors. theta energy: -5.039
Dist. restrs. and SS energy: 6.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -577.254939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.254939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.727395 (E_RNA)
where:
Base-Base interactions energy: -386.669
where: short stacking energy: -171.784
Base-Backbone interact. energy: -0.583
local terms energy: -192.475199
where:
bonds (distance) C4'-P energy: -40.071
bonds (distance) P-C4' energy: -30.346
flat angles C4'-P-C4' energy: -37.120
flat angles P-C4'-P energy: -25.574
tors. eta vs tors. theta energy: -59.365
Dist. restrs. and SS energy: 2.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -547.122134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.122134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.111499 (E_RNA)
where:
Base-Base interactions energy: -376.015
where: short stacking energy: -161.112
Base-Backbone interact. energy: -0.493
local terms energy: -172.603735
where:
bonds (distance) C4'-P energy: -29.280
bonds (distance) P-C4' energy: -32.269
flat angles C4'-P-C4' energy: -33.551
flat angles P-C4'-P energy: -24.605
tors. eta vs tors. theta energy: -52.899
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -539.094814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.094814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.265322 (E_RNA)
where:
Base-Base interactions energy: -375.627
where: short stacking energy: -159.062
Base-Backbone interact. energy: -0.173
local terms energy: -165.465343
where:
bonds (distance) C4'-P energy: -24.819
bonds (distance) P-C4' energy: -31.261
flat angles C4'-P-C4' energy: -36.861
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -50.586
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -538.236467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.236467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.533662 (E_RNA)
where:
Base-Base interactions energy: -369.011
where: short stacking energy: -166.105
Base-Backbone interact. energy: -0.495
local terms energy: -170.027611
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -33.674
flat angles C4'-P-C4' energy: -37.265
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -51.994
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -494.575962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.575962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.155074 (E_RNA)
where:
Base-Base interactions energy: -335.891
where: short stacking energy: -140.854
Base-Backbone interact. energy: -0.452
local terms energy: -161.812099
where:
bonds (distance) C4'-P energy: -30.996
bonds (distance) P-C4' energy: -27.875
flat angles C4'-P-C4' energy: -38.033
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -43.469
Dist. restrs. and SS energy: 3.579 (S_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: 300
Temperature: 1.150000
Total energy: -441.981540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.981540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.416137 (E_RNA)
where:
Base-Base interactions energy: -311.293
where: short stacking energy: -122.322
Base-Backbone interact. energy: 0.018
local terms energy: -132.597195
where:
bonds (distance) C4'-P energy: -24.712
bonds (distance) P-C4' energy: -27.852
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -15.474
tors. eta vs tors. theta energy: -32.576
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -405.813473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.813473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.296215 (E_RNA)
where:
Base-Base interactions energy: -259.947
where: short stacking energy: -115.939
Base-Backbone interact. energy: -0.107
local terms energy: -148.241710
where:
bonds (distance) C4'-P energy: -33.940
bonds (distance) P-C4' energy: -31.073
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: -33.623
Dist. restrs. and SS energy: 2.483 (S_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: 300
Temperature: 1.250000
Total energy: -384.768761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.768761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.612700 (E_RNA)
where:
Base-Base interactions energy: -241.751
where: short stacking energy: -107.125
Base-Backbone interact. energy: -0.835
local terms energy: -144.025815
where:
bonds (distance) C4'-P energy: -26.916
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -31.786
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -34.043
Dist. restrs. and SS energy: 1.844 (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: 8
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -398.041381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.041381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.093620 (E_RNA)
where:
Base-Base interactions energy: -260.917
where: short stacking energy: -122.046
Base-Backbone interact. energy: -0.501
local terms energy: -138.675450
where:
bonds (distance) C4'-P energy: -35.343
bonds (distance) P-C4' energy: -22.257
flat angles C4'-P-C4' energy: -25.525
flat angles P-C4'-P energy: -17.069
tors. eta vs tors. theta energy: -38.481
Dist. restrs. and SS energy: 2.052 (S_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: 300
Temperature: 1.350000
Total energy: -225.232485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.232485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.802097 (E_RNA)
where:
Base-Base interactions energy: -126.356
where: short stacking energy: -63.876
Base-Backbone interact. energy: -0.443
local terms energy: -104.003238
where:
bonds (distance) C4'-P energy: -30.376
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -23.130
flat angles P-C4'-P energy: -16.428
tors. eta vs tors. theta energy: -3.852
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: 1, replica: 1
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -558.454601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.454601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.640692 (E_RNA)
where:
Base-Base interactions energy: -389.679
where: short stacking energy: -158.403
Base-Backbone interact. energy: -0.482
local terms energy: -171.367539
where:
bonds (distance) C4'-P energy: -31.105
bonds (distance) P-C4' energy: -32.487
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -27.492
tors. eta vs tors. theta energy: -50.237
Dist. restrs. and SS energy: 2.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -550.364197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.364197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.541800 (E_RNA)
where:
Base-Base interactions energy: -377.414
where: short stacking energy: -166.997
Base-Backbone interact. energy: -0.044
local terms energy: -175.083384
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -32.427
flat angles C4'-P-C4' energy: -34.460
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -53.976
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -549.476392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.476392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.158861 (E_RNA)
where:
Base-Base interactions energy: -368.668
where: short stacking energy: -167.020
Base-Backbone interact. energy: -0.020
local terms energy: -182.470632
where:
bonds (distance) C4'-P energy: -33.210
bonds (distance) P-C4' energy: -37.913
flat angles C4'-P-C4' energy: -34.069
flat angles P-C4'-P energy: -28.894
tors. eta vs tors. theta energy: -48.386
Dist. restrs. and SS energy: 1.682 (S_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: 301
Temperature: 1.050000
Total energy: -531.895287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.895287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.224886 (E_RNA)
where:
Base-Base interactions energy: -370.307
where: short stacking energy: -156.449
Base-Backbone interact. energy: -0.319
local terms energy: -163.598057
where:
bonds (distance) C4'-P energy: -24.700
bonds (distance) P-C4' energy: -34.561
flat angles C4'-P-C4' energy: -35.202
flat angles P-C4'-P energy: -19.164
tors. eta vs tors. theta energy: -49.972
Dist. restrs. and SS energy: 2.330 (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: 6
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -482.686300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.686300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.188723 (E_RNA)
where:
Base-Base interactions energy: -330.338
where: short stacking energy: -135.742
Base-Backbone interact. energy: -0.315
local terms energy: -157.535349
where:
bonds (distance) C4'-P energy: -20.448
bonds (distance) P-C4' energy: -36.563
flat angles C4'-P-C4' energy: -33.221
flat angles P-C4'-P energy: -27.868
tors. eta vs tors. theta energy: -39.435
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: 6, replica: 2
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -403.866785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.866785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.471101 (E_RNA)
where:
Base-Base interactions energy: -270.251
where: short stacking energy: -118.533
Base-Backbone interact. energy: -1.094
local terms energy: -134.125337
where:
bonds (distance) C4'-P energy: -22.551
bonds (distance) P-C4' energy: -33.993
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -22.654
tors. eta vs tors. theta energy: -24.491
Dist. restrs. and SS energy: 1.604 (S_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: 301
Temperature: 1.200000
Total energy: -375.094544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.094544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.332947 (E_RNA)
where:
Base-Base interactions energy: -247.939
where: short stacking energy: -97.194
Base-Backbone interact. energy: 0.261
local terms energy: -130.654726
where:
bonds (distance) C4'-P energy: -26.000
bonds (distance) P-C4' energy: -36.498
flat angles C4'-P-C4' energy: -19.368
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -24.498
Dist. restrs. and SS energy: 3.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -418.958880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.958880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.202993 (E_RNA)
where:
Base-Base interactions energy: -292.957
where: short stacking energy: -114.542
Base-Backbone interact. energy: -0.387
local terms energy: -128.858291
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -32.160
flat angles C4'-P-C4' energy: -28.392
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -28.377
Dist. restrs. and SS energy: 3.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -384.259052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.259052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.286969 (E_RNA)
where:
Base-Base interactions energy: -261.414
where: short stacking energy: -121.653
Base-Backbone interact. energy: -0.526
local terms energy: -126.346919
where:
bonds (distance) C4'-P energy: -27.512
bonds (distance) P-C4' energy: -20.430
flat angles C4'-P-C4' energy: -31.015
flat angles P-C4'-P energy: -15.649
tors. eta vs tors. theta energy: -31.741
Dist. restrs. and SS energy: 4.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -221.644255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.644255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.169176 (E_RNA)
where:
Base-Base interactions energy: -111.534
where: short stacking energy: -62.852
Base-Backbone interact. energy: -0.345
local terms energy: -113.290309
where:
bonds (distance) C4'-P energy: -24.457
bonds (distance) P-C4' energy: -21.887
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -11.294
Dist. restrs. and SS energy: 3.525 (S_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: 302
Temperature: 0.900000
Total energy: -572.239907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.239907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.072977 (E_RNA)
where:
Base-Base interactions energy: -391.157
where: short stacking energy: -172.284
Base-Backbone interact. energy: -0.053
local terms energy: -183.201287
where:
bonds (distance) C4'-P energy: -33.199
bonds (distance) P-C4' energy: -35.396
flat angles C4'-P-C4' energy: -37.494
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -54.918
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -551.725724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.725724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.248896 (E_RNA)
where:
Base-Base interactions energy: -364.835
where: short stacking energy: -156.512
Base-Backbone interact. energy: -0.033
local terms energy: -188.380615
where:
bonds (distance) C4'-P energy: -36.166
bonds (distance) P-C4' energy: -39.217
flat angles C4'-P-C4' energy: -38.012
flat angles P-C4'-P energy: -22.740
tors. eta vs tors. theta energy: -52.244
Dist. restrs. and SS energy: 1.523 (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: 10
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -547.246520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.246520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.232666 (E_RNA)
where:
Base-Base interactions energy: -378.473
where: short stacking energy: -154.308
Base-Backbone interact. energy: -0.671
local terms energy: -170.088716
where:
bonds (distance) C4'-P energy: -30.450
bonds (distance) P-C4' energy: -30.863
flat angles C4'-P-C4' energy: -32.870
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -51.708
Dist. restrs. and SS energy: 1.986 (S_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: 302
Temperature: 1.050000
Total energy: -527.837919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.837919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.125554 (E_RNA)
where:
Base-Base interactions energy: -355.668
where: short stacking energy: -158.815
Base-Backbone interact. energy: -0.594
local terms energy: -174.387732
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -33.018
flat angles C4'-P-C4' energy: -38.938
flat angles P-C4'-P energy: -29.225
tors. eta vs tors. theta energy: -50.459
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -456.156785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.156785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.139382 (E_RNA)
where:
Base-Base interactions energy: -306.933
where: short stacking energy: -125.037
Base-Backbone interact. energy: 1.217
local terms energy: -154.423572
where:
bonds (distance) C4'-P energy: -31.508
bonds (distance) P-C4' energy: -33.664
flat angles C4'-P-C4' energy: -33.525
flat angles P-C4'-P energy: -15.433
tors. eta vs tors. theta energy: -40.294
Dist. restrs. and SS energy: 3.983 (S_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: 302
Temperature: 1.150000
Total energy: -425.876755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.876755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.730453 (E_RNA)
where:
Base-Base interactions energy: -267.892
where: short stacking energy: -133.301
Base-Backbone interact. energy: -0.273
local terms energy: -160.565258
where:
bonds (distance) C4'-P energy: -33.023
bonds (distance) P-C4' energy: -28.773
flat angles C4'-P-C4' energy: -31.914
flat angles P-C4'-P energy: -24.774
tors. eta vs tors. theta energy: -42.081
Dist. restrs. and SS energy: 2.854 (S_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: -438.154188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.154188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.087659 (E_RNA)
where:
Base-Base interactions energy: -292.131
where: short stacking energy: -123.590
Base-Backbone interact. energy: -0.289
local terms energy: -148.656132
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -23.808
flat angles C4'-P-C4' energy: -36.982
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -40.021
Dist. restrs. and SS energy: 1.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -363.355939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.355939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.023579 (E_RNA)
where:
Base-Base interactions energy: -226.426
where: short stacking energy: -94.597
Base-Backbone interact. energy: 0.040
local terms energy: -139.637497
where:
bonds (distance) C4'-P energy: -32.175
bonds (distance) P-C4' energy: -39.903
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -8.820
tors. eta vs tors. theta energy: -25.829
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -379.285923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.285923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.420229 (E_RNA)
where:
Base-Base interactions energy: -241.728
where: short stacking energy: -106.789
Base-Backbone interact. energy: -0.753
local terms energy: -138.939142
where:
bonds (distance) C4'-P energy: -20.422
bonds (distance) P-C4' energy: -37.214
flat angles C4'-P-C4' energy: -32.069
flat angles P-C4'-P energy: -16.865
tors. eta vs tors. theta energy: -32.369
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -201.866291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.866291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.134987 (E_RNA)
where:
Base-Base interactions energy: -114.802
where: short stacking energy: -54.199
Base-Backbone interact. energy: -0.690
local terms energy: -89.642962
where:
bonds (distance) C4'-P energy: -18.010
bonds (distance) P-C4' energy: -31.025
flat angles C4'-P-C4' energy: -23.186
flat angles P-C4'-P energy: -14.221
tors. eta vs tors. theta energy: -3.201
Dist. restrs. and SS energy: 3.269 (S_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: 303
Temperature: 0.900000
Total energy: -569.094910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.094910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.084671 (E_RNA)
where:
Base-Base interactions energy: -393.740
where: short stacking energy: -167.757
Base-Backbone interact. energy: -0.775
local terms energy: -176.932270
where:
bonds (distance) C4'-P energy: -35.377
bonds (distance) P-C4' energy: -25.798
flat angles C4'-P-C4' energy: -35.867
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -55.205
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -545.994880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.994880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.294986 (E_RNA)
where:
Base-Base interactions energy: -362.963
where: short stacking energy: -156.391
Base-Backbone interact. energy: -0.417
local terms energy: -184.915435
where:
bonds (distance) C4'-P energy: -34.164
bonds (distance) P-C4' energy: -37.880
flat angles C4'-P-C4' energy: -36.879
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -53.119
Dist. restrs. and SS energy: 2.300 (S_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: 303
Temperature: 1.000000
Total energy: -533.513575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.513575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.166189 (E_RNA)
where:
Base-Base interactions energy: -357.120
where: short stacking energy: -148.107
Base-Backbone interact. energy: -0.816
local terms energy: -177.230888
where:
bonds (distance) C4'-P energy: -32.668
bonds (distance) P-C4' energy: -35.191
flat angles C4'-P-C4' energy: -36.383
flat angles P-C4'-P energy: -24.479
tors. eta vs tors. theta energy: -48.510
Dist. restrs. and SS energy: 1.653 (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: 5
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -537.056508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.056508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.194546 (E_RNA)
where:
Base-Base interactions energy: -352.674
where: short stacking energy: -168.879
Base-Backbone interact. energy: -0.048
local terms energy: -185.473160
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -38.498
flat angles C4'-P-C4' energy: -38.693
flat angles P-C4'-P energy: -29.452
tors. eta vs tors. theta energy: -51.916
Dist. restrs. and SS energy: 1.138 (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: 303
Temperature: 1.100000
Total energy: -486.178311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.178311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.982605 (E_RNA)
where:
Base-Base interactions energy: -327.705
where: short stacking energy: -146.661
Base-Backbone interact. energy: -0.780
local terms energy: -161.497112
where:
bonds (distance) C4'-P energy: -33.683
bonds (distance) P-C4' energy: -31.314
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -21.166
tors. eta vs tors. theta energy: -42.966
Dist. restrs. and SS energy: 3.804 (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: 8
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -437.356000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.356000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.836867 (E_RNA)
where:
Base-Base interactions energy: -292.449
where: short stacking energy: -128.999
Base-Backbone interact. energy: -0.894
local terms energy: -146.732283
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -23.679
flat angles C4'-P-C4' energy: -34.086
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -35.225
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -400.226649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.226649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.591180 (E_RNA)
where:
Base-Base interactions energy: -266.499
where: short stacking energy: -123.054
Base-Backbone interact. energy: -0.196
local terms energy: -135.896728
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -23.794
flat angles C4'-P-C4' energy: -31.144
flat angles P-C4'-P energy: -17.477
tors. eta vs tors. theta energy: -36.734
Dist. restrs. and SS energy: 2.365 (S_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: 303
Temperature: 1.250000
Total energy: -393.303709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.303709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.220292 (E_RNA)
where:
Base-Base interactions energy: -255.438
where: short stacking energy: -107.424
Base-Backbone interact. energy: 0.209
local terms energy: -140.991311
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -32.452
flat angles C4'-P-C4' energy: -26.913
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -32.323
Dist. restrs. and SS energy: 2.917 (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: 3
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -371.126039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.126039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.261269 (E_RNA)
where:
Base-Base interactions energy: -254.832
where: short stacking energy: -112.938
Base-Backbone interact. energy: -0.703
local terms energy: -116.726494
where:
bonds (distance) C4'-P energy: -28.316
bonds (distance) P-C4' energy: -21.016
flat angles C4'-P-C4' energy: -26.873
flat angles P-C4'-P energy: -15.779
tors. eta vs tors. theta energy: -24.743
Dist. restrs. and SS energy: 1.135 (S_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: 303
Temperature: 1.350000
Total energy: -179.057782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.057782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.359450 (E_RNA)
where:
Base-Base interactions energy: -82.538
where: short stacking energy: -46.643
Base-Backbone interact. energy: -0.718
local terms energy: -103.103713
where:
bonds (distance) C4'-P energy: -32.475
bonds (distance) P-C4' energy: -23.181
flat angles C4'-P-C4' energy: -26.308
flat angles P-C4'-P energy: -13.506
tors. eta vs tors. theta energy: -7.633
Dist. restrs. and SS energy: 7.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -554.343353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.343353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.442293 (E_RNA)
where:
Base-Base interactions energy: -382.203
where: short stacking energy: -172.042
Base-Backbone interact. energy: -0.026
local terms energy: -174.213482
where:
bonds (distance) C4'-P energy: -22.403
bonds (distance) P-C4' energy: -41.739
flat angles C4'-P-C4' energy: -35.400
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -50.851
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -546.736883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.736883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.057442 (E_RNA)
where:
Base-Base interactions energy: -374.239
where: short stacking energy: -174.950
Base-Backbone interact. energy: -0.428
local terms energy: -175.512434
where:
bonds (distance) C4'-P energy: -28.304
bonds (distance) P-C4' energy: -34.338
flat angles C4'-P-C4' energy: -30.255
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -57.328
Dist. restrs. and SS energy: 2.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -529.832357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.832357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.585664 (E_RNA)
where:
Base-Base interactions energy: -366.719
where: short stacking energy: -162.453
Base-Backbone interact. energy: 4.865
local terms energy: -170.731642
where:
bonds (distance) C4'-P energy: -32.835
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -34.236
flat angles P-C4'-P energy: -28.664
tors. eta vs tors. theta energy: -48.933
Dist. restrs. and SS energy: 2.753 (S_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: 304
Temperature: 1.050000
Total energy: -525.439662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.439662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.318161 (E_RNA)
where:
Base-Base interactions energy: -363.106
where: short stacking energy: -157.480
Base-Backbone interact. energy: 0.880
local terms energy: -166.092007
where:
bonds (distance) C4'-P energy: -21.321
bonds (distance) P-C4' energy: -34.091
flat angles C4'-P-C4' energy: -39.182
flat angles P-C4'-P energy: -25.644
tors. eta vs tors. theta energy: -45.854
Dist. restrs. and SS energy: 2.878 (S_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: 304
Temperature: 1.100000
Total energy: -505.467153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.467153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.074843 (E_RNA)
where:
Base-Base interactions energy: -344.867
where: short stacking energy: -142.577
Base-Backbone interact. energy: -0.333
local terms energy: -162.874638
where:
bonds (distance) C4'-P energy: -30.874
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -29.900
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -47.301
Dist. restrs. and SS energy: 2.608 (S_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: 304
Temperature: 1.150000
Total energy: -450.577932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.577932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.324009 (E_RNA)
where:
Base-Base interactions energy: -308.639
where: short stacking energy: -132.555
Base-Backbone interact. energy: 2.689
local terms energy: -147.373638
where:
bonds (distance) C4'-P energy: -27.132
bonds (distance) P-C4' energy: -26.000
flat angles C4'-P-C4' energy: -30.926
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -39.065
Dist. restrs. and SS energy: 2.746 (S_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: 304
Temperature: 1.200000
Total energy: -400.208111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.208111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.977683 (E_RNA)
where:
Base-Base interactions energy: -254.753
where: short stacking energy: -122.213
Base-Backbone interact. energy: 0.703
local terms energy: -147.927506
where:
bonds (distance) C4'-P energy: -23.943
bonds (distance) P-C4' energy: -34.782
flat angles C4'-P-C4' energy: -33.860
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -35.616
Dist. restrs. and SS energy: 1.770 (S_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: 304
Temperature: 1.250000
Total energy: -401.578190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.578190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.602926 (E_RNA)
where:
Base-Base interactions energy: -261.575
where: short stacking energy: -118.814
Base-Backbone interact. energy: -1.347
local terms energy: -141.680614
where:
bonds (distance) C4'-P energy: -30.025
bonds (distance) P-C4' energy: -34.631
flat angles C4'-P-C4' energy: -34.548
flat angles P-C4'-P energy: -12.400
tors. eta vs tors. theta energy: -30.077
Dist. restrs. and SS energy: 3.025 (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: 304
Temperature: 1.300000
Total energy: -350.748208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.748208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.027979 (E_RNA)
where:
Base-Base interactions energy: -227.170
where: short stacking energy: -104.864
Base-Backbone interact. energy: 1.216
local terms energy: -127.665766
where:
bonds (distance) C4'-P energy: -29.391
bonds (distance) P-C4' energy: -24.703
flat angles C4'-P-C4' energy: -27.776
flat angles P-C4'-P energy: -12.988
tors. eta vs tors. theta energy: -32.808
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -183.853847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.853847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.706361 (E_RNA)
where:
Base-Base interactions energy: -68.329
where: short stacking energy: -43.039
Base-Backbone interact. energy: -0.304
local terms energy: -124.073380
where:
bonds (distance) C4'-P energy: -28.286
bonds (distance) P-C4' energy: -34.131
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -19.793
tors. eta vs tors. theta energy: -9.705
Dist. restrs. and SS energy: 8.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -566.124664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.124664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.924632 (E_RNA)
where:
Base-Base interactions energy: -393.733
where: short stacking energy: -168.036
Base-Backbone interact. energy: -0.474
local terms energy: -174.718443
where:
bonds (distance) C4'-P energy: -28.752
bonds (distance) P-C4' energy: -33.565
flat angles C4'-P-C4' energy: -39.796
flat angles P-C4'-P energy: -24.002
tors. eta vs tors. theta energy: -48.604
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -547.900399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.900399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.199003 (E_RNA)
where:
Base-Base interactions energy: -381.444
where: short stacking energy: -157.045
Base-Backbone interact. energy: -0.116
local terms energy: -168.638651
where:
bonds (distance) C4'-P energy: -26.135
bonds (distance) P-C4' energy: -33.192
flat angles C4'-P-C4' energy: -35.495
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -50.890
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -537.079006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.079006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.293882 (E_RNA)
where:
Base-Base interactions energy: -355.513
where: short stacking energy: -153.598
Base-Backbone interact. energy: -0.032
local terms energy: -183.748691
where:
bonds (distance) C4'-P energy: -38.019
bonds (distance) P-C4' energy: -37.758
flat angles C4'-P-C4' energy: -35.256
flat angles P-C4'-P energy: -20.199
tors. eta vs tors. theta energy: -52.516
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -486.299244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.299244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.034144 (E_RNA)
where:
Base-Base interactions energy: -325.698
where: short stacking energy: -139.055
Base-Backbone interact. energy: -0.461
local terms energy: -161.875719
where:
bonds (distance) C4'-P energy: -28.651
bonds (distance) P-C4' energy: -37.550
flat angles C4'-P-C4' energy: -26.317
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -44.951
Dist. restrs. and SS energy: 1.735 (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: 5
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -532.436113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.436113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.586678 (E_RNA)
where:
Base-Base interactions energy: -353.959
where: short stacking energy: -163.229
Base-Backbone interact. energy: -0.040
local terms energy: -180.688568
where:
bonds (distance) C4'-P energy: -27.504
bonds (distance) P-C4' energy: -36.490
flat angles C4'-P-C4' energy: -35.915
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -56.118
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -448.775981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.775981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.108184 (E_RNA)
where:
Base-Base interactions energy: -312.010
where: short stacking energy: -134.147
Base-Backbone interact. energy: -1.030
local terms energy: -138.068328
where:
bonds (distance) C4'-P energy: -24.830
bonds (distance) P-C4' energy: -27.252
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -39.421
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -390.544523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.544523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.857309 (E_RNA)
where:
Base-Base interactions energy: -261.913
where: short stacking energy: -112.014
Base-Backbone interact. energy: -0.644
local terms energy: -131.301234
where:
bonds (distance) C4'-P energy: -17.974
bonds (distance) P-C4' energy: -31.873
flat angles C4'-P-C4' energy: -30.653
flat angles P-C4'-P energy: -20.240
tors. eta vs tors. theta energy: -30.561
Dist. restrs. and SS energy: 3.313 (S_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: 305
Temperature: 1.250000
Total energy: -409.234053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.234053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.272217 (E_RNA)
where:
Base-Base interactions energy: -272.316
where: short stacking energy: -121.755
Base-Backbone interact. energy: -0.395
local terms energy: -139.561637
where:
bonds (distance) C4'-P energy: -28.534
bonds (distance) P-C4' energy: -35.900
flat angles C4'-P-C4' energy: -27.851
flat angles P-C4'-P energy: -15.897
tors. eta vs tors. theta energy: -31.379
Dist. restrs. and SS energy: 3.038 (S_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: 305
Temperature: 1.300000
Total energy: -363.302998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.302998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.550428 (E_RNA)
where:
Base-Base interactions energy: -238.250
where: short stacking energy: -112.861
Base-Backbone interact. energy: 0.676
local terms energy: -127.976529
where:
bonds (distance) C4'-P energy: -29.316
bonds (distance) P-C4' energy: -27.090
flat angles C4'-P-C4' energy: -24.327
flat angles P-C4'-P energy: -22.167
tors. eta vs tors. theta energy: -25.076
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -179.746609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.746609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.456301 (E_RNA)
where:
Base-Base interactions energy: -91.852
where: short stacking energy: -49.271
Base-Backbone interact. energy: 0.485
local terms energy: -103.090170
where:
bonds (distance) C4'-P energy: -28.986
bonds (distance) P-C4' energy: -32.091
flat angles C4'-P-C4' energy: -25.276
flat angles P-C4'-P energy: -13.530
tors. eta vs tors. theta energy: -3.207
Dist. restrs. and SS energy: 14.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -564.077583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.077583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.493527 (E_RNA)
where:
Base-Base interactions energy: -388.068
where: short stacking energy: -166.417
Base-Backbone interact. energy: -0.153
local terms energy: -178.272270
where:
bonds (distance) C4'-P energy: -22.701
bonds (distance) P-C4' energy: -39.856
flat angles C4'-P-C4' energy: -39.149
flat angles P-C4'-P energy: -27.409
tors. eta vs tors. theta energy: -49.157
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -564.512156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.512156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.817434 (E_RNA)
where:
Base-Base interactions energy: -393.752
where: short stacking energy: -175.135
Base-Backbone interact. energy: -0.143
local terms energy: -172.922591
where:
bonds (distance) C4'-P energy: -24.034
bonds (distance) P-C4' energy: -36.303
flat angles C4'-P-C4' energy: -36.141
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -52.771
Dist. restrs. and SS energy: 2.305 (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: 10
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -535.116529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.116529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.842629 (E_RNA)
where:
Base-Base interactions energy: -356.156
where: short stacking energy: -158.876
Base-Backbone interact. energy: -1.037
local terms energy: -180.650469
where:
bonds (distance) C4'-P energy: -24.321
bonds (distance) P-C4' energy: -35.844
flat angles C4'-P-C4' energy: -37.356
flat angles P-C4'-P energy: -30.778
tors. eta vs tors. theta energy: -52.351
Dist. restrs. and SS energy: 2.726 (S_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: 306
Temperature: 1.050000
Total energy: -509.567513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.567513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.410299 (E_RNA)
where:
Base-Base interactions energy: -355.758
where: short stacking energy: -161.007
Base-Backbone interact. energy: 0.139
local terms energy: -156.791138
where:
bonds (distance) C4'-P energy: -27.263
bonds (distance) P-C4' energy: -32.713
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -22.206
tors. eta vs tors. theta energy: -45.023
Dist. restrs. and SS energy: 2.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -503.777080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.777080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.532993 (E_RNA)
where:
Base-Base interactions energy: -343.412
where: short stacking energy: -149.839
Base-Backbone interact. energy: -1.055
local terms energy: -161.517928
where:
bonds (distance) C4'-P energy: -30.100
bonds (distance) P-C4' energy: -34.700
flat angles C4'-P-C4' energy: -31.617
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -42.748
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -508.373682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.373682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.576876 (E_RNA)
where:
Base-Base interactions energy: -349.690
where: short stacking energy: -144.898
Base-Backbone interact. energy: -0.105
local terms energy: -161.733916
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -32.927
flat angles C4'-P-C4' energy: -35.612
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -47.485
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -417.447179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.447179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.619486 (E_RNA)
where:
Base-Base interactions energy: -272.108
where: short stacking energy: -123.650
Base-Backbone interact. energy: -0.217
local terms energy: -147.401905
where:
bonds (distance) C4'-P energy: -31.936
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -32.183
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: -30.870
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -358.238913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.238913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.640386 (E_RNA)
where:
Base-Base interactions energy: -222.752
where: short stacking energy: -107.253
Base-Backbone interact. energy: -0.123
local terms energy: -139.765355
where:
bonds (distance) C4'-P energy: -31.361
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -35.016
flat angles P-C4'-P energy: -14.386
tors. eta vs tors. theta energy: -28.401
Dist. restrs. and SS energy: 4.401 (S_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: 306
Temperature: 1.300000
Total energy: -234.516628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.516628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.726574 (E_RNA)
where:
Base-Base interactions energy: -120.877
where: short stacking energy: -58.575
Base-Backbone interact. energy: 0.260
local terms energy: -117.109900
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -38.286
flat angles C4'-P-C4' energy: -29.312
flat angles P-C4'-P energy: -15.003
tors. eta vs tors. theta energy: -5.634
Dist. restrs. and SS energy: 3.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -349.153791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.153791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.748446 (E_RNA)
where:
Base-Base interactions energy: -215.884
where: short stacking energy: -99.080
Base-Backbone interact. energy: -1.915
local terms energy: -133.949289
where:
bonds (distance) C4'-P energy: -20.634
bonds (distance) P-C4' energy: -39.010
flat angles C4'-P-C4' energy: -33.898
flat angles P-C4'-P energy: -14.488
tors. eta vs tors. theta energy: -25.919
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -563.960584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.960584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.779929 (E_RNA)
where:
Base-Base interactions energy: -381.074
where: short stacking energy: -158.604
Base-Backbone interact. energy: -0.909
local terms energy: -185.797033
where:
bonds (distance) C4'-P energy: -37.226
bonds (distance) P-C4' energy: -37.984
flat angles C4'-P-C4' energy: -39.993
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -50.639
Dist. restrs. and SS energy: 3.819 (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: 307
Temperature: 0.950000
Total energy: -540.975905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.975905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.690484 (E_RNA)
where:
Base-Base interactions energy: -360.480
where: short stacking energy: -156.366
Base-Backbone interact. energy: -0.226
local terms energy: -181.984345
where:
bonds (distance) C4'-P energy: -34.967
bonds (distance) P-C4' energy: -36.558
flat angles C4'-P-C4' energy: -36.321
flat angles P-C4'-P energy: -23.989
tors. eta vs tors. theta energy: -50.150
Dist. restrs. and SS energy: 1.715 (S_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: 307
Temperature: 1.000000
Total energy: -551.071267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.071267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.671279 (E_RNA)
where:
Base-Base interactions energy: -377.803
where: short stacking energy: -168.193
Base-Backbone interact. energy: -0.309
local terms energy: -174.559816
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -38.012
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -20.060
tors. eta vs tors. theta energy: -59.992
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -516.727474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.727474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.253093 (E_RNA)
where:
Base-Base interactions energy: -348.017
where: short stacking energy: -151.216
Base-Backbone interact. energy: -0.375
local terms energy: -169.861180
where:
bonds (distance) C4'-P energy: -30.770
bonds (distance) P-C4' energy: -34.224
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -21.331
tors. eta vs tors. theta energy: -51.020
Dist. restrs. and SS energy: 1.526 (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: 6
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -491.947187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.947187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.488458 (E_RNA)
where:
Base-Base interactions energy: -340.081
where: short stacking energy: -142.123
Base-Backbone interact. energy: -0.554
local terms energy: -153.853357
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -31.518
flat angles C4'-P-C4' energy: -35.627
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -38.536
Dist. restrs. and SS energy: 2.541 (S_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: 307
Temperature: 1.150000
Total energy: -504.627020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.627020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.555992 (E_RNA)
where:
Base-Base interactions energy: -345.463
where: short stacking energy: -154.396
Base-Backbone interact. energy: -0.072
local terms energy: -161.021194
where:
bonds (distance) C4'-P energy: -26.259
bonds (distance) P-C4' energy: -37.419
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: -48.497
Dist. restrs. and SS energy: 1.929 (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: 2
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -466.970600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.970600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.763648 (E_RNA)
where:
Base-Base interactions energy: -308.691
where: short stacking energy: -131.013
Base-Backbone interact. energy: -0.096
local terms energy: -159.976892
where:
bonds (distance) C4'-P energy: -23.841
bonds (distance) P-C4' energy: -31.749
flat angles C4'-P-C4' energy: -37.088
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -44.660
Dist. restrs. and SS energy: 1.793 (S_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: 307
Temperature: 1.250000
Total energy: -378.603162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.603162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.791261 (E_RNA)
where:
Base-Base interactions energy: -236.520
where: short stacking energy: -119.064
Base-Backbone interact. energy: -0.103
local terms energy: -144.167504
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -28.457
flat angles P-C4'-P energy: -24.440
tors. eta vs tors. theta energy: -35.848
Dist. restrs. and SS energy: 2.188 (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: 4
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -253.857072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.857072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.723631 (E_RNA)
where:
Base-Base interactions energy: -133.508
where: short stacking energy: -82.919
Base-Backbone interact. energy: 5.023
local terms energy: -128.370526
where:
bonds (distance) C4'-P energy: -31.767
bonds (distance) P-C4' energy: -39.016
flat angles C4'-P-C4' energy: -22.931
flat angles P-C4'-P energy: -18.827
tors. eta vs tors. theta energy: -15.829
Dist. restrs. and SS energy: 2.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -321.038445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.038445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.272559 (E_RNA)
where:
Base-Base interactions energy: -209.712
where: short stacking energy: -91.906
Base-Backbone interact. energy: -0.898
local terms energy: -113.662588
where:
bonds (distance) C4'-P energy: -19.346
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -24.111
flat angles P-C4'-P energy: -15.582
tors. eta vs tors. theta energy: -27.605
Dist. restrs. and SS energy: 3.234 (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: 10
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -555.741697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.741697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.845881 (E_RNA)
where:
Base-Base interactions energy: -377.546
where: short stacking energy: -178.994
Base-Backbone interact. energy: -0.048
local terms energy: -180.251060
where:
bonds (distance) C4'-P energy: -33.284
bonds (distance) P-C4' energy: -37.317
flat angles C4'-P-C4' energy: -33.464
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -53.903
Dist. restrs. and SS energy: 2.104 (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: 9
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -566.343145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.343145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.188793 (E_RNA)
where:
Base-Base interactions energy: -398.135
where: short stacking energy: -165.949
Base-Backbone interact. energy: -0.684
local terms energy: -169.370363
where:
bonds (distance) C4'-P energy: -31.390
bonds (distance) P-C4' energy: -28.108
flat angles C4'-P-C4' energy: -37.228
flat angles P-C4'-P energy: -20.042
tors. eta vs tors. theta energy: -52.603
Dist. restrs. and SS energy: 1.846 (S_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: 308
Temperature: 1.000000
Total energy: -546.313390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.313390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.016202 (E_RNA)
where:
Base-Base interactions energy: -372.857
where: short stacking energy: -159.138
Base-Backbone interact. energy: -0.480
local terms energy: -173.679011
where:
bonds (distance) C4'-P energy: -29.445
bonds (distance) P-C4' energy: -36.323
flat angles C4'-P-C4' energy: -35.008
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -50.710
Dist. restrs. and SS energy: 0.703 (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: 8
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -506.656612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.656612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.372614 (E_RNA)
where:
Base-Base interactions energy: -342.569
where: short stacking energy: -138.582
Base-Backbone interact. energy: 1.149
local terms energy: -167.627499
where:
bonds (distance) C4'-P energy: -26.836
bonds (distance) P-C4' energy: -38.621
flat angles C4'-P-C4' energy: -36.490
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -42.993
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -498.129536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.129536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.271685 (E_RNA)
where:
Base-Base interactions energy: -333.342
where: short stacking energy: -143.928
Base-Backbone interact. energy: -0.705
local terms energy: -166.224109
where:
bonds (distance) C4'-P energy: -35.878
bonds (distance) P-C4' energy: -33.026
flat angles C4'-P-C4' energy: -25.085
flat angles P-C4'-P energy: -26.754
tors. eta vs tors. theta energy: -45.481
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -502.401204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.401204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.094052 (E_RNA)
where:
Base-Base interactions energy: -334.329
where: short stacking energy: -145.572
Base-Backbone interact. energy: -0.145
local terms energy: -169.620657
where:
bonds (distance) C4'-P energy: -29.912
bonds (distance) P-C4' energy: -37.752
flat angles C4'-P-C4' energy: -35.604
flat angles P-C4'-P energy: -17.780
tors. eta vs tors. theta energy: -48.573
Dist. restrs. and SS energy: 1.693 (S_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: 308
Temperature: 1.200000
Total energy: -397.697531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.697531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.074174 (E_RNA)
where:
Base-Base interactions energy: -259.580
where: short stacking energy: -103.014
Base-Backbone interact. energy: -0.450
local terms energy: -140.043957
where:
bonds (distance) C4'-P energy: -30.815
bonds (distance) P-C4' energy: -30.012
flat angles C4'-P-C4' energy: -27.208
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -30.853
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -397.345129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.345129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.179682 (E_RNA)
where:
Base-Base interactions energy: -257.960
where: short stacking energy: -109.844
Base-Backbone interact. energy: -0.177
local terms energy: -141.042289
where:
bonds (distance) C4'-P energy: -31.324
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -15.977
tors. eta vs tors. theta energy: -34.349
Dist. restrs. and SS energy: 1.835 (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: 3
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -360.955414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.955414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.964973 (E_RNA)
where:
Base-Base interactions energy: -243.020
where: short stacking energy: -119.390
Base-Backbone interact. energy: -0.237
local terms energy: -118.708022
where:
bonds (distance) C4'-P energy: -14.097
bonds (distance) P-C4' energy: -20.276
flat angles C4'-P-C4' energy: -33.688
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -28.358
Dist. restrs. and SS energy: 1.010 (S_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: 308
Temperature: 1.350000
Total energy: -207.516828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.516828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.243252 (E_RNA)
where:
Base-Base interactions energy: -134.203
where: short stacking energy: -60.800
Base-Backbone interact. energy: -0.279
local terms energy: -76.761812
where:
bonds (distance) C4'-P energy: -20.583
bonds (distance) P-C4' energy: -22.803
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -1.360
tors. eta vs tors. theta energy: -0.956
Dist. restrs. and SS energy: 3.726 (S_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: 309
Temperature: 0.900000
Total energy: -549.768662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.768662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.703147 (E_RNA)
where:
Base-Base interactions energy: -372.085
where: short stacking energy: -163.935
Base-Backbone interact. energy: -0.209
local terms energy: -179.409380
where:
bonds (distance) C4'-P energy: -31.771
bonds (distance) P-C4' energy: -36.539
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -25.129
tors. eta vs tors. theta energy: -54.825
Dist. restrs. and SS energy: 1.934 (S_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: 309
Temperature: 0.950000
Total energy: -561.841805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.841805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.572231 (E_RNA)
where:
Base-Base interactions energy: -387.187
where: short stacking energy: -168.246
Base-Backbone interact. energy: -0.221
local terms energy: -176.287137
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -32.118
flat angles C4'-P-C4' energy: -35.359
flat angles P-C4'-P energy: -25.836
tors. eta vs tors. theta energy: -56.416
Dist. restrs. and SS energy: 1.730 (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: 9
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -531.931303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.931303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.614448 (E_RNA)
where:
Base-Base interactions energy: -358.081
where: short stacking energy: -163.139
Base-Backbone interact. energy: -0.441
local terms energy: -175.092499
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -30.733
flat angles C4'-P-C4' energy: -38.128
flat angles P-C4'-P energy: -27.060
tors. eta vs tors. theta energy: -52.319
Dist. restrs. and SS energy: 1.683 (S_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: 309
Temperature: 1.050000
Total energy: -513.879030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.879030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.564347 (E_RNA)
where:
Base-Base interactions energy: -353.087
where: short stacking energy: -147.852
Base-Backbone interact. energy: 2.099
local terms energy: -165.330442
where:
bonds (distance) C4'-P energy: -34.942
bonds (distance) P-C4' energy: -30.306
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -26.773
tors. eta vs tors. theta energy: -39.809
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -485.718746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.718746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.993459 (E_RNA)
where:
Base-Base interactions energy: -327.210
where: short stacking energy: -132.880
Base-Backbone interact. energy: -0.139
local terms energy: -160.644038
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -36.514
flat angles C4'-P-C4' energy: -35.253
flat angles P-C4'-P energy: -18.926
tors. eta vs tors. theta energy: -46.312
Dist. restrs. and SS energy: 2.275 (S_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: 309
Temperature: 1.150000
Total energy: -491.821872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.821872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.796425 (E_RNA)
where:
Base-Base interactions energy: -345.269
where: short stacking energy: -142.691
Base-Backbone interact. energy: -0.548
local terms energy: -149.447763
where:
bonds (distance) C4'-P energy: -29.717
bonds (distance) P-C4' energy: -28.838
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -16.043
tors. eta vs tors. theta energy: -44.907
Dist. restrs. and SS energy: 2.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -429.266394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.266394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.718404 (E_RNA)
where:
Base-Base interactions energy: -285.485
where: short stacking energy: -134.644
Base-Backbone interact. energy: -0.499
local terms energy: -146.731644
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -37.294
flat angles C4'-P-C4' energy: -26.300
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -32.718
Dist. restrs. and SS energy: 2.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -390.821212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.821212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.600424 (E_RNA)
where:
Base-Base interactions energy: -243.012
where: short stacking energy: -111.738
Base-Backbone interact. energy: -0.503
local terms energy: -149.085290
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -38.169
flat angles P-C4'-P energy: -25.739
tors. eta vs tors. theta energy: -35.720
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -387.401461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.401461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.763030 (E_RNA)
where:
Base-Base interactions energy: -240.981
where: short stacking energy: -122.574
Base-Backbone interact. energy: -0.570
local terms energy: -148.211386
where:
bonds (distance) C4'-P energy: -25.525
bonds (distance) P-C4' energy: -31.578
flat angles C4'-P-C4' energy: -27.334
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -40.383
Dist. restrs. and SS energy: 2.362 (S_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: 309
Temperature: 1.350000
Total energy: -232.343581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.343581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.386526 (E_RNA)
where:
Base-Base interactions energy: -142.008
where: short stacking energy: -77.650
Base-Backbone interact. energy: 1.878
local terms energy: -98.256425
where:
bonds (distance) C4'-P energy: -31.635
bonds (distance) P-C4' energy: -11.892
flat angles C4'-P-C4' energy: -29.743
flat angles P-C4'-P energy: -19.366
tors. eta vs tors. theta energy: -5.621
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: 1, replica: 1
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -580.645976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.645976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.388234 (E_RNA)
where:
Base-Base interactions energy: -400.043
where: short stacking energy: -186.451
Base-Backbone interact. energy: -0.077
local terms energy: -184.082108
where:
bonds (distance) C4'-P energy: -30.814
bonds (distance) P-C4' energy: -35.269
flat angles C4'-P-C4' energy: -36.007
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -58.764
Dist. restrs. and SS energy: 2.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -536.265065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.265065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.955779 (E_RNA)
where:
Base-Base interactions energy: -363.084
where: short stacking energy: -165.482
Base-Backbone interact. energy: -0.996
local terms energy: -173.876003
where:
bonds (distance) C4'-P energy: -27.300
bonds (distance) P-C4' energy: -35.472
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -54.978
Dist. restrs. and SS energy: 1.691 (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: 9
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -529.969251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.969251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.503278 (E_RNA)
where:
Base-Base interactions energy: -363.582
where: short stacking energy: -158.138
Base-Backbone interact. energy: -0.176
local terms energy: -168.745611
where:
bonds (distance) C4'-P energy: -29.624
bonds (distance) P-C4' energy: -29.241
flat angles C4'-P-C4' energy: -34.014
flat angles P-C4'-P energy: -23.989
tors. eta vs tors. theta energy: -51.878
Dist. restrs. and SS energy: 2.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -501.290441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.290441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.200386 (E_RNA)
where:
Base-Base interactions energy: -333.445
where: short stacking energy: -141.932
Base-Backbone interact. energy: -0.412
local terms energy: -169.343391
where:
bonds (distance) C4'-P energy: -35.747
bonds (distance) P-C4' energy: -39.664
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -42.901
Dist. restrs. and SS energy: 1.910 (S_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: 310
Temperature: 1.100000
Total energy: -492.611430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.611430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.149596 (E_RNA)
where:
Base-Base interactions energy: -322.549
where: short stacking energy: -149.940
Base-Backbone interact. energy: -0.341
local terms energy: -171.259042
where:
bonds (distance) C4'-P energy: -32.321
bonds (distance) P-C4' energy: -31.850
flat angles C4'-P-C4' energy: -36.071
flat angles P-C4'-P energy: -28.205
tors. eta vs tors. theta energy: -42.813
Dist. restrs. and SS energy: 1.538 (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: 6
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -465.341137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.341137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.829083 (E_RNA)
where:
Base-Base interactions energy: -318.401
where: short stacking energy: -132.378
Base-Backbone interact. energy: -0.676
local terms energy: -148.752893
where:
bonds (distance) C4'-P energy: -26.365
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -37.252
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -411.451413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.451413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.979155 (E_RNA)
where:
Base-Base interactions energy: -269.460
where: short stacking energy: -127.173
Base-Backbone interact. energy: 1.306
local terms energy: -149.497787
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -30.193
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -40.027
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.673 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -399.322566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.322566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.380265 (E_RNA)
where:
Base-Base interactions energy: -261.343
where: short stacking energy: -126.614
Base-Backbone interact. energy: -0.643
local terms energy: -139.394046
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -20.843
flat angles C4'-P-C4' energy: -31.413
flat angles P-C4'-P energy: -26.932
tors. eta vs tors. theta energy: -35.105
Dist. restrs. and SS energy: 2.058 (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: 2
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -389.389648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.389648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.668303 (E_RNA)
where:
Base-Base interactions energy: -262.845
where: short stacking energy: -127.232
Base-Backbone interact. energy: -0.234
local terms energy: -127.589470
where:
bonds (distance) C4'-P energy: -20.268
bonds (distance) P-C4' energy: -24.893
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -27.061
Dist. restrs. and SS energy: 1.279 (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: 4
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -208.940487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.940487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.218769 (E_RNA)
where:
Base-Base interactions energy: -112.137
where: short stacking energy: -60.447
Base-Backbone interact. energy: -0.326
local terms energy: -102.934861
where:
bonds (distance) C4'-P energy: -27.046
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -17.778
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -9.288
Dist. restrs. and SS energy: 5.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -561.204296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.204296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.959988 (E_RNA)
where:
Base-Base interactions energy: -380.639
where: short stacking energy: -168.387
Base-Backbone interact. energy: -0.373
local terms energy: -181.947781
where:
bonds (distance) C4'-P energy: -33.426
bonds (distance) P-C4' energy: -34.066
flat angles C4'-P-C4' energy: -33.984
flat angles P-C4'-P energy: -27.312
tors. eta vs tors. theta energy: -53.159
Dist. restrs. and SS energy: 1.756 (S_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: 311
Temperature: 0.950000
Total energy: -543.489549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.489549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.292465 (E_RNA)
where:
Base-Base interactions energy: -365.651
where: short stacking energy: -162.674
Base-Backbone interact. energy: -0.168
local terms energy: -179.473890
where:
bonds (distance) C4'-P energy: -33.270
bonds (distance) P-C4' energy: -31.916
flat angles C4'-P-C4' energy: -37.435
flat angles P-C4'-P energy: -25.579
tors. eta vs tors. theta energy: -51.273
Dist. restrs. and SS energy: 1.803 (S_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: 311
Temperature: 1.000000
Total energy: -528.620512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.620512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.562786 (E_RNA)
where:
Base-Base interactions energy: -363.061
where: short stacking energy: -147.362
Base-Backbone interact. energy: -0.240
local terms energy: -167.262201
where:
bonds (distance) C4'-P energy: -28.414
bonds (distance) P-C4' energy: -32.312
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -27.169
tors. eta vs tors. theta energy: -46.352
Dist. restrs. and SS energy: 1.942 (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: 8
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -512.375642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.375642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.875224 (E_RNA)
where:
Base-Base interactions energy: -361.448
where: short stacking energy: -147.518
Base-Backbone interact. energy: -0.110
local terms energy: -153.611373
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -35.074
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -39.645
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -484.577082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.577082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.700871 (E_RNA)
where:
Base-Base interactions energy: -317.322
where: short stacking energy: -144.776
Base-Backbone interact. energy: -0.937
local terms energy: -169.442097
where:
bonds (distance) C4'-P energy: -35.262
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -31.583
flat angles P-C4'-P energy: -26.787
tors. eta vs tors. theta energy: -47.768
Dist. restrs. and SS energy: 3.124 (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: 6
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -442.572147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.572147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.375387 (E_RNA)
where:
Base-Base interactions energy: -296.622
where: short stacking energy: -140.199
Base-Backbone interact. energy: -0.310
local terms energy: -148.443754
where:
bonds (distance) C4'-P energy: -28.614
bonds (distance) P-C4' energy: -29.873
flat angles C4'-P-C4' energy: -28.443
flat angles P-C4'-P energy: -16.127
tors. eta vs tors. theta energy: -45.387
Dist. restrs. and SS energy: 2.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -404.001174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.001174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.883782 (E_RNA)
where:
Base-Base interactions energy: -259.477
where: short stacking energy: -126.915
Base-Backbone interact. energy: 1.484
local terms energy: -149.856528
where:
bonds (distance) C4'-P energy: -30.665
bonds (distance) P-C4' energy: -30.655
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -27.357
tors. eta vs tors. theta energy: -29.981
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -403.622878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.622878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.189558 (E_RNA)
where:
Base-Base interactions energy: -263.194
where: short stacking energy: -128.133
Base-Backbone interact. energy: 1.005
local terms energy: -144.000463
where:
bonds (distance) C4'-P energy: -22.627
bonds (distance) P-C4' energy: -34.835
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -35.909
Dist. restrs. and SS energy: 2.567 (S_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: 311
Temperature: 1.300000
Total energy: -363.732395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.732395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.701562 (E_RNA)
where:
Base-Base interactions energy: -228.133
where: short stacking energy: -98.774
Base-Backbone interact. energy: -0.463
local terms energy: -138.105828
where:
bonds (distance) C4'-P energy: -32.238
bonds (distance) P-C4' energy: -35.440
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -12.414
tors. eta vs tors. theta energy: -28.591
Dist. restrs. and SS energy: 2.969 (S_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: 311
Temperature: 1.350000
Total energy: -239.499278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.499278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.818980 (E_RNA)
where:
Base-Base interactions energy: -152.030
where: short stacking energy: -63.499
Base-Backbone interact. energy: -0.491
local terms energy: -92.298037
where:
bonds (distance) C4'-P energy: -24.370
bonds (distance) P-C4' energy: -19.286
flat angles C4'-P-C4' energy: -23.881
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -5.299
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: 1
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -559.388965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.388965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.691910 (E_RNA)
where:
Base-Base interactions energy: -385.044
where: short stacking energy: -170.580
Base-Backbone interact. energy: -0.272
local terms energy: -176.375376
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -31.450
flat angles C4'-P-C4' energy: -41.960
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -54.533
Dist. restrs. and SS energy: 2.303 (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: 9
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -532.388643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.388643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.289861 (E_RNA)
where:
Base-Base interactions energy: -370.476
where: short stacking energy: -145.517
Base-Backbone interact. energy: -1.005
local terms energy: -162.808242
where:
bonds (distance) C4'-P energy: -26.379
bonds (distance) P-C4' energy: -31.067
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -27.449
tors. eta vs tors. theta energy: -46.977
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -509.254159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.254159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.517551 (E_RNA)
where:
Base-Base interactions energy: -341.307
where: short stacking energy: -137.360
Base-Backbone interact. energy: -0.228
local terms energy: -169.982675
where:
bonds (distance) C4'-P energy: -38.112
bonds (distance) P-C4' energy: -32.558
flat angles C4'-P-C4' energy: -35.157
flat angles P-C4'-P energy: -24.361
tors. eta vs tors. theta energy: -39.794
Dist. restrs. and SS energy: 2.263 (S_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: 312
Temperature: 1.050000
Total energy: -520.595938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.595938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.417325 (E_RNA)
where:
Base-Base interactions energy: -359.947
where: short stacking energy: -152.772
Base-Backbone interact. energy: 0.762
local terms energy: -163.517005
where:
bonds (distance) C4'-P energy: -22.642
bonds (distance) P-C4' energy: -33.834
flat angles C4'-P-C4' energy: -34.512
flat angles P-C4'-P energy: -27.029
tors. eta vs tors. theta energy: -45.500
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -441.211612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.211612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.945298 (E_RNA)
where:
Base-Base interactions energy: -296.815
where: short stacking energy: -127.409
Base-Backbone interact. energy: -0.824
local terms energy: -146.305918
where:
bonds (distance) C4'-P energy: -24.839
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -33.029
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -34.348
Dist. restrs. and SS energy: 2.734 (S_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: 312
Temperature: 1.150000
Total energy: -476.735300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.735300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.206589 (E_RNA)
where:
Base-Base interactions energy: -330.118
where: short stacking energy: -142.303
Base-Backbone interact. energy: -0.714
local terms energy: -148.941135
where:
bonds (distance) C4'-P energy: -27.779
bonds (distance) P-C4' energy: -20.298
flat angles C4'-P-C4' energy: -38.688
flat angles P-C4'-P energy: -18.306
tors. eta vs tors. theta energy: -43.871
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -428.315191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.315191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.691729 (E_RNA)
where:
Base-Base interactions energy: -273.404
where: short stacking energy: -129.731
Base-Backbone interact. energy: -0.110
local terms energy: -157.178349
where:
bonds (distance) C4'-P energy: -26.939
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -36.610
flat angles P-C4'-P energy: -26.232
tors. eta vs tors. theta energy: -37.160
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -403.596395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.596395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.383418 (E_RNA)
where:
Base-Base interactions energy: -273.822
where: short stacking energy: -131.406
Base-Backbone interact. energy: -0.938
local terms energy: -133.423210
where:
bonds (distance) C4'-P energy: -28.323
bonds (distance) P-C4' energy: -30.882
flat angles C4'-P-C4' energy: -33.511
flat angles P-C4'-P energy: -7.404
tors. eta vs tors. theta energy: -33.304
Dist. restrs. and SS energy: 2.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -385.839682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.839682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.775891 (E_RNA)
where:
Base-Base interactions energy: -266.014
where: short stacking energy: -112.256
Base-Backbone interact. energy: 1.198
local terms energy: -122.960636
where:
bonds (distance) C4'-P energy: -23.329
bonds (distance) P-C4' energy: -30.961
flat angles C4'-P-C4' energy: -24.932
flat angles P-C4'-P energy: -18.053
tors. eta vs tors. theta energy: -25.686
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -204.861097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.861097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.286749 (E_RNA)
where:
Base-Base interactions energy: -107.021
where: short stacking energy: -54.239
Base-Backbone interact. energy: -1.868
local terms energy: -100.398436
where:
bonds (distance) C4'-P energy: -25.120
bonds (distance) P-C4' energy: -27.013
flat angles C4'-P-C4' energy: -18.758
flat angles P-C4'-P energy: -14.819
tors. eta vs tors. theta energy: -14.687
Dist. restrs. and SS energy: 4.426 (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: 313
Temperature: 0.900000
Total energy: -567.788036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.788036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.436720 (E_RNA)
where:
Base-Base interactions energy: -387.195
where: short stacking energy: -166.566
Base-Backbone interact. energy: 0.148
local terms energy: -182.389468
where:
bonds (distance) C4'-P energy: -36.928
bonds (distance) P-C4' energy: -34.350
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -53.685
Dist. restrs. and SS energy: 1.649 (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: 9
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -554.376917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.376917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.419716 (E_RNA)
where:
Base-Base interactions energy: -389.722
where: short stacking energy: -169.693
Base-Backbone interact. energy: -0.043
local terms energy: -166.655302
where:
bonds (distance) C4'-P energy: -32.584
bonds (distance) P-C4' energy: -31.973
flat angles C4'-P-C4' energy: -29.588
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -50.200
Dist. restrs. and SS energy: 2.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -513.338577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.338577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.689132 (E_RNA)
where:
Base-Base interactions energy: -348.223
where: short stacking energy: -150.624
Base-Backbone interact. energy: -0.086
local terms energy: -167.380161
where:
bonds (distance) C4'-P energy: -29.513
bonds (distance) P-C4' energy: -33.165
flat angles C4'-P-C4' energy: -35.319
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -46.192
Dist. restrs. and SS energy: 2.351 (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: 10
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -505.426216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.426216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.330734 (E_RNA)
where:
Base-Base interactions energy: -332.560
where: short stacking energy: -161.471
Base-Backbone interact. energy: -1.916
local terms energy: -172.854273
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -37.978
flat angles P-C4'-P energy: -27.014
tors. eta vs tors. theta energy: -48.600
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -458.428286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.428286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.606962 (E_RNA)
where:
Base-Base interactions energy: -302.750
where: short stacking energy: -140.426
Base-Backbone interact. energy: -0.278
local terms energy: -158.746302
where:
bonds (distance) C4'-P energy: -34.264
bonds (distance) P-C4' energy: -25.651
flat angles C4'-P-C4' energy: -33.489
flat angles P-C4'-P energy: -26.844
tors. eta vs tors. theta energy: -38.499
Dist. restrs. and SS energy: 2.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -481.551613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.551613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.453866 (E_RNA)
where:
Base-Base interactions energy: -328.810
where: short stacking energy: -153.283
Base-Backbone interact. energy: -0.777
local terms energy: -153.866960
where:
bonds (distance) C4'-P energy: -34.180
bonds (distance) P-C4' energy: -23.627
flat angles C4'-P-C4' energy: -27.156
flat angles P-C4'-P energy: -25.432
tors. eta vs tors. theta energy: -43.472
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -410.230736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.230736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.764954 (E_RNA)
where:
Base-Base interactions energy: -273.836
where: short stacking energy: -128.033
Base-Backbone interact. energy: -0.126
local terms energy: -138.729692
where:
bonds (distance) C4'-P energy: -24.423
bonds (distance) P-C4' energy: -25.972
flat angles C4'-P-C4' energy: -34.059
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -34.401
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -392.821836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.821836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.548849 (E_RNA)
where:
Base-Base interactions energy: -260.450
where: short stacking energy: -111.794
Base-Backbone interact. energy: 1.901
local terms energy: -136.999946
where:
bonds (distance) C4'-P energy: -32.419
bonds (distance) P-C4' energy: -25.193
flat angles C4'-P-C4' energy: -22.775
flat angles P-C4'-P energy: -23.811
tors. eta vs tors. theta energy: -32.802
Dist. restrs. and SS energy: 2.727 (S_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: 313
Temperature: 1.300000
Total energy: -350.155288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.155288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.683102 (E_RNA)
where:
Base-Base interactions energy: -224.691
where: short stacking energy: -91.601
Base-Backbone interact. energy: -1.569
local terms energy: -126.423504
where:
bonds (distance) C4'-P energy: -23.511
bonds (distance) P-C4' energy: -35.077
flat angles C4'-P-C4' energy: -22.307
flat angles P-C4'-P energy: -18.263
tors. eta vs tors. theta energy: -27.265
Dist. restrs. and SS energy: 2.528 (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: 4
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -187.658663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.658663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.559648 (E_RNA)
where:
Base-Base interactions energy: -100.425
where: short stacking energy: -40.858
Base-Backbone interact. energy: -0.755
local terms energy: -90.379883
where:
bonds (distance) C4'-P energy: -23.325
bonds (distance) P-C4' energy: -33.521
flat angles C4'-P-C4' energy: -27.694
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: 11.048
Dist. restrs. and SS energy: 3.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -557.737539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.737539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.080400 (E_RNA)
where:
Base-Base interactions energy: -372.240
where: short stacking energy: -171.877
Base-Backbone interact. energy: -0.280
local terms energy: -186.559791
where:
bonds (distance) C4'-P energy: -30.853
bonds (distance) P-C4' energy: -33.373
flat angles C4'-P-C4' energy: -38.075
flat angles P-C4'-P energy: -25.464
tors. eta vs tors. theta energy: -58.795
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -562.862580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.862580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.316284 (E_RNA)
where:
Base-Base interactions energy: -391.423
where: short stacking energy: -173.708
Base-Backbone interact. energy: -0.030
local terms energy: -172.863038
where:
bonds (distance) C4'-P energy: -26.601
bonds (distance) P-C4' energy: -36.931
flat angles C4'-P-C4' energy: -35.303
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -49.694
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -510.033493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.033493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.046161 (E_RNA)
where:
Base-Base interactions energy: -338.854
where: short stacking energy: -147.344
Base-Backbone interact. energy: -0.209
local terms energy: -172.983202
where:
bonds (distance) C4'-P energy: -32.458
bonds (distance) P-C4' energy: -30.942
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -27.096
tors. eta vs tors. theta energy: -50.851
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -495.541541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.541541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.674120 (E_RNA)
where:
Base-Base interactions energy: -339.295
where: short stacking energy: -150.024
Base-Backbone interact. energy: -0.011
local terms energy: -158.367130
where:
bonds (distance) C4'-P energy: -20.533
bonds (distance) P-C4' energy: -37.820
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -18.822
tors. eta vs tors. theta energy: -49.803
Dist. restrs. and SS energy: 2.133 (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: 5
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -473.393695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.393695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.217022 (E_RNA)
where:
Base-Base interactions energy: -319.251
where: short stacking energy: -140.171
Base-Backbone interact. energy: -0.352
local terms energy: -156.739669
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -34.527
flat angles P-C4'-P energy: -24.892
tors. eta vs tors. theta energy: -40.687
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -457.020452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.020452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.333252 (E_RNA)
where:
Base-Base interactions energy: -305.473
where: short stacking energy: -140.996
Base-Backbone interact. energy: 2.358
local terms energy: -157.469949
where:
bonds (distance) C4'-P energy: -28.165
bonds (distance) P-C4' energy: -33.129
flat angles C4'-P-C4' energy: -35.620
flat angles P-C4'-P energy: -21.898
tors. eta vs tors. theta energy: -38.657
Dist. restrs. and SS energy: 3.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -394.678427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.678427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.648740 (E_RNA)
where:
Base-Base interactions energy: -251.249
where: short stacking energy: -111.332
Base-Backbone interact. energy: 1.191
local terms energy: -146.590693
where:
bonds (distance) C4'-P energy: -26.667
bonds (distance) P-C4' energy: -39.098
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -23.857
Dist. restrs. and SS energy: 1.970 (S_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: 314
Temperature: 1.250000
Total energy: -391.841234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.841234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.932554 (E_RNA)
where:
Base-Base interactions energy: -256.920
where: short stacking energy: -101.201
Base-Backbone interact. energy: -0.291
local terms energy: -136.722095
where:
bonds (distance) C4'-P energy: -24.524
bonds (distance) P-C4' energy: -29.138
flat angles C4'-P-C4' energy: -35.369
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -26.673
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -360.863180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.863180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.911846 (E_RNA)
where:
Base-Base interactions energy: -242.550
where: short stacking energy: -112.212
Base-Backbone interact. energy: -0.492
local terms energy: -119.869440
where:
bonds (distance) C4'-P energy: -23.255
bonds (distance) P-C4' energy: -31.802
flat angles C4'-P-C4' energy: -25.647
flat angles P-C4'-P energy: -10.814
tors. eta vs tors. theta energy: -28.351
Dist. restrs. and SS energy: 2.049 (S_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: 314
Temperature: 1.350000
Total energy: -197.808393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.808393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.841038 (E_RNA)
where:
Base-Base interactions energy: -96.403
where: short stacking energy: -50.781
Base-Backbone interact. energy: 4.370
local terms energy: -109.807294
where:
bonds (distance) C4'-P energy: -30.519
bonds (distance) P-C4' energy: -36.236
flat angles C4'-P-C4' energy: -23.526
flat angles P-C4'-P energy: -20.297
tors. eta vs tors. theta energy: 0.770
Dist. restrs. and SS energy: 4.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -552.163451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.163451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.694341 (E_RNA)
where:
Base-Base interactions energy: -386.328
where: short stacking energy: -171.643
Base-Backbone interact. energy: -0.424
local terms energy: -166.942146
where:
bonds (distance) C4'-P energy: -29.258
bonds (distance) P-C4' energy: -23.405
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -29.324
tors. eta vs tors. theta energy: -51.611
Dist. restrs. and SS energy: 1.531 (S_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: 315
Temperature: 0.950000
Total energy: -559.501298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.501298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.773774 (E_RNA)
where:
Base-Base interactions energy: -377.613
where: short stacking energy: -166.062
Base-Backbone interact. energy: -0.177
local terms energy: -182.984080
where:
bonds (distance) C4'-P energy: -33.059
bonds (distance) P-C4' energy: -33.126
flat angles C4'-P-C4' energy: -35.754
flat angles P-C4'-P energy: -28.958
tors. eta vs tors. theta energy: -52.088
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -531.013142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.013142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.816056 (E_RNA)
where:
Base-Base interactions energy: -352.881
where: short stacking energy: -155.882
Base-Backbone interact. energy: -0.049
local terms energy: -180.886057
where:
bonds (distance) C4'-P energy: -33.906
bonds (distance) P-C4' energy: -37.414
flat angles C4'-P-C4' energy: -36.391
flat angles P-C4'-P energy: -23.506
tors. eta vs tors. theta energy: -49.669
Dist. restrs. and SS energy: 2.803 (S_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: 315
Temperature: 1.050000
Total energy: -498.233871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.233871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.001432 (E_RNA)
where:
Base-Base interactions energy: -323.660
where: short stacking energy: -138.783
Base-Backbone interact. energy: -0.089
local terms energy: -176.251731
where:
bonds (distance) C4'-P energy: -30.864
bonds (distance) P-C4' energy: -35.493
flat angles C4'-P-C4' energy: -38.000
flat angles P-C4'-P energy: -25.449
tors. eta vs tors. theta energy: -46.446
Dist. restrs. and SS energy: 1.768 (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: 8
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -480.290799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.290799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.477709 (E_RNA)
where:
Base-Base interactions energy: -333.305
where: short stacking energy: -126.851
Base-Backbone interact. energy: -0.534
local terms energy: -148.638451
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -33.002
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -37.678
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -410.606434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.606434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.378788 (E_RNA)
where:
Base-Base interactions energy: -266.920
where: short stacking energy: -113.920
Base-Backbone interact. energy: -0.537
local terms energy: -147.246696
where:
bonds (distance) C4'-P energy: -31.635
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -30.308
Dist. restrs. and SS energy: 2.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -390.479137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.479137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.419460 (E_RNA)
where:
Base-Base interactions energy: -251.657
where: short stacking energy: -105.926
Base-Backbone interact. energy: -0.778
local terms energy: -139.984020
where:
bonds (distance) C4'-P energy: -30.329
bonds (distance) P-C4' energy: -31.227
flat angles C4'-P-C4' energy: -29.766
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -32.077
Dist. restrs. and SS energy: 1.940 (S_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: 315
Temperature: 1.250000
Total energy: -398.322733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.322733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.406028 (E_RNA)
where:
Base-Base interactions energy: -269.494
where: short stacking energy: -118.402
Base-Backbone interact. energy: 0.564
local terms energy: -131.476152
where:
bonds (distance) C4'-P energy: -38.092
bonds (distance) P-C4' energy: -30.087
flat angles C4'-P-C4' energy: -24.712
flat angles P-C4'-P energy: -9.270
tors. eta vs tors. theta energy: -29.316
Dist. restrs. and SS energy: 2.083 (S_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: 315
Temperature: 1.300000
Total energy: -308.377026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.377026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.987141 (E_RNA)
where:
Base-Base interactions energy: -194.436
where: short stacking energy: -79.231
Base-Backbone interact. energy: 0.044
local terms energy: -115.595268
where:
bonds (distance) C4'-P energy: -28.111
bonds (distance) P-C4' energy: -25.600
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -17.175
tors. eta vs tors. theta energy: -15.902
Dist. restrs. and SS energy: 1.610 (S_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: 315
Temperature: 1.350000
Total energy: -182.825144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.825144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.917019 (E_RNA)
where:
Base-Base interactions energy: -77.050
where: short stacking energy: -35.451
Base-Backbone interact. energy: -1.529
local terms energy: -109.337913
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -37.758
flat angles C4'-P-C4' energy: -20.745
flat angles P-C4'-P energy: -16.760
tors. eta vs tors. theta energy: -5.041
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: 1, replica: 1
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -571.592163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.592163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.250237 (E_RNA)
where:
Base-Base interactions energy: -383.712
where: short stacking energy: -170.558
Base-Backbone interact. energy: -0.274
local terms energy: -189.264329
where:
bonds (distance) C4'-P energy: -36.543
bonds (distance) P-C4' energy: -39.745
flat angles C4'-P-C4' energy: -36.951
flat angles P-C4'-P energy: -21.345
tors. eta vs tors. theta energy: -54.680
Dist. restrs. and SS energy: 1.658 (S_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: 316
Temperature: 0.950000
Total energy: -548.208158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.208158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.055880 (E_RNA)
where:
Base-Base interactions energy: -363.606
where: short stacking energy: -159.064
Base-Backbone interact. energy: -0.468
local terms energy: -185.981239
where:
bonds (distance) C4'-P energy: -34.643
bonds (distance) P-C4' energy: -38.110
flat angles C4'-P-C4' energy: -36.599
flat angles P-C4'-P energy: -20.325
tors. eta vs tors. theta energy: -56.303
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -536.611667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.611667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.164505 (E_RNA)
where:
Base-Base interactions energy: -362.706
where: short stacking energy: -157.931
Base-Backbone interact. energy: -0.005
local terms energy: -176.984295
where:
bonds (distance) C4'-P energy: -21.086
bonds (distance) P-C4' energy: -33.085
flat angles C4'-P-C4' energy: -38.780
flat angles P-C4'-P energy: -27.911
tors. eta vs tors. theta energy: -56.122
Dist. restrs. and SS energy: 2.553 (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: 10
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -510.581796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.581796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.974750 (E_RNA)
where:
Base-Base interactions energy: -351.490
where: short stacking energy: -147.221
Base-Backbone interact. energy: -0.028
local terms energy: -160.457258
where:
bonds (distance) C4'-P energy: -29.599
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -35.476
flat angles P-C4'-P energy: -26.561
tors. eta vs tors. theta energy: -42.254
Dist. restrs. and SS energy: 1.393 (S_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: 316
Temperature: 1.100000
Total energy: -481.603773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.603773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.572871 (E_RNA)
where:
Base-Base interactions energy: -314.244
where: short stacking energy: -127.448
Base-Backbone interact. energy: -0.253
local terms energy: -172.037066
where:
bonds (distance) C4'-P energy: -31.937
bonds (distance) P-C4' energy: -36.802
flat angles C4'-P-C4' energy: -37.315
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -44.054
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.961 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -406.895135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.895135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.804532 (E_RNA)
where:
Base-Base interactions energy: -262.839
where: short stacking energy: -114.160
Base-Backbone interact. energy: -1.247
local terms energy: -145.718190
where:
bonds (distance) C4'-P energy: -34.370
bonds (distance) P-C4' energy: -29.259
flat angles C4'-P-C4' energy: -33.514
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -33.298
Dist. restrs. and SS energy: 2.909 (S_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: 316
Temperature: 1.200000
Total energy: -410.191357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.191357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.930599 (E_RNA)
where:
Base-Base interactions energy: -275.645
where: short stacking energy: -115.968
Base-Backbone interact. energy: -0.749
local terms energy: -135.831944
where:
bonds (distance) C4'-P energy: -29.477
bonds (distance) P-C4' energy: -33.112
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -27.369
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -381.984282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.984282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.183186 (E_RNA)
where:
Base-Base interactions energy: -248.240
where: short stacking energy: -99.127
Base-Backbone interact. energy: -1.271
local terms energy: -133.671467
where:
bonds (distance) C4'-P energy: -34.690
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -28.439
flat angles P-C4'-P energy: -18.196
tors. eta vs tors. theta energy: -22.390
Dist. restrs. and SS energy: 1.199 (S_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: 316
Temperature: 1.300000
Total energy: -314.649260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.649260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.198785 (E_RNA)
where:
Base-Base interactions energy: -187.580
where: short stacking energy: -76.750
Base-Backbone interact. energy: 1.946
local terms energy: -131.563963
where:
bonds (distance) C4'-P energy: -24.526
bonds (distance) P-C4' energy: -36.654
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -21.841
Dist. restrs. and SS energy: 2.550 (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: 4
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -158.728511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.728511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.151837 (E_RNA)
where:
Base-Base interactions energy: -72.626
where: short stacking energy: -33.363
Base-Backbone interact. energy: -0.739
local terms energy: -91.130867
where:
bonds (distance) C4'-P energy: -33.141
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -23.355
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: 12.687
Dist. restrs. and SS energy: 5.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -586.983126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.983126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.223479 (E_RNA)
where:
Base-Base interactions energy: -407.858
where: short stacking energy: -182.518
Base-Backbone interact. energy: 2.975
local terms energy: -183.340215
where:
bonds (distance) C4'-P energy: -29.791
bonds (distance) P-C4' energy: -33.736
flat angles C4'-P-C4' energy: -38.853
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -60.739
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -563.361413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.361413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.873485 (E_RNA)
where:
Base-Base interactions energy: -380.123
where: short stacking energy: -180.558
Base-Backbone interact. energy: -0.004
local terms energy: -185.939638
where:
bonds (distance) C4'-P energy: -37.885
bonds (distance) P-C4' energy: -32.525
flat angles C4'-P-C4' energy: -41.054
flat angles P-C4'-P energy: -18.762
tors. eta vs tors. theta energy: -55.713
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -526.491280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.491280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.443153 (E_RNA)
where:
Base-Base interactions energy: -345.792
where: short stacking energy: -132.010
Base-Backbone interact. energy: -0.085
local terms energy: -183.566909
where:
bonds (distance) C4'-P energy: -36.043
bonds (distance) P-C4' energy: -36.608
flat angles C4'-P-C4' energy: -39.205
flat angles P-C4'-P energy: -28.525
tors. eta vs tors. theta energy: -43.185
Dist. restrs. and SS energy: 2.952 (S_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: 317
Temperature: 1.050000
Total energy: -507.999148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.999148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.973264 (E_RNA)
where:
Base-Base interactions energy: -343.738
where: short stacking energy: -138.103
Base-Backbone interact. energy: -0.413
local terms energy: -165.822084
where:
bonds (distance) C4'-P energy: -31.862
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -33.835
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -45.810
Dist. restrs. and SS energy: 1.974 (S_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: 317
Temperature: 1.100000
Total energy: -497.296294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.296294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.602329 (E_RNA)
where:
Base-Base interactions energy: -336.397
where: short stacking energy: -148.500
Base-Backbone interact. energy: -0.160
local terms energy: -163.045034
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -37.183
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -46.364
Dist. restrs. and SS energy: 2.306 (S_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: 317
Temperature: 1.150000
Total energy: -429.153952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.153952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.159029 (E_RNA)
where:
Base-Base interactions energy: -273.455
where: short stacking energy: -133.295
Base-Backbone interact. energy: -0.531
local terms energy: -157.173258
where:
bonds (distance) C4'-P energy: -29.603
bonds (distance) P-C4' energy: -29.872
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -38.678
Dist. restrs. and SS energy: 2.005 (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: 6
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -417.980006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.980006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.373060 (E_RNA)
where:
Base-Base interactions energy: -281.941
where: short stacking energy: -124.600
Base-Backbone interact. energy: -0.751
local terms energy: -137.680571
where:
bonds (distance) C4'-P energy: -29.109
bonds (distance) P-C4' energy: -23.548
flat angles C4'-P-C4' energy: -29.769
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -32.397
Dist. restrs. and SS energy: 2.393 (S_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: 317
Temperature: 1.250000
Total energy: -371.952330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.952330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.422543 (E_RNA)
where:
Base-Base interactions energy: -232.244
where: short stacking energy: -109.719
Base-Backbone interact. energy: -0.833
local terms energy: -141.345985
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -34.947
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -16.921
tors. eta vs tors. theta energy: -27.506
Dist. restrs. and SS energy: 2.470 (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: 3
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -313.724240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.724240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.481311 (E_RNA)
where:
Base-Base interactions energy: -195.218
where: short stacking energy: -76.033
Base-Backbone interact. energy: 1.378
local terms energy: -124.642004
where:
bonds (distance) C4'-P energy: -22.077
bonds (distance) P-C4' energy: -32.661
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -18.710
tors. eta vs tors. theta energy: -17.835
Dist. restrs. and SS energy: 4.757 (S_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: 317
Temperature: 1.350000
Total energy: -190.941222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.941222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.251574 (E_RNA)
where:
Base-Base interactions energy: -89.879
where: short stacking energy: -33.055
Base-Backbone interact. energy: -0.620
local terms energy: -108.753354
where:
bonds (distance) C4'-P energy: -26.916
bonds (distance) P-C4' energy: -32.298
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -13.244
tors. eta vs tors. theta energy: -9.339
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: 1, replica: 1
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -575.296656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.296656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.380288 (E_RNA)
where:
Base-Base interactions energy: -386.525
where: short stacking energy: -171.203
Base-Backbone interact. energy: -0.239
local terms energy: -190.615774
where:
bonds (distance) C4'-P energy: -39.251
bonds (distance) P-C4' energy: -37.087
flat angles C4'-P-C4' energy: -38.482
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -56.889
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -565.606115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.606115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.723462 (E_RNA)
where:
Base-Base interactions energy: -375.520
where: short stacking energy: -167.692
Base-Backbone interact. energy: 0.816
local terms energy: -193.019140
where:
bonds (distance) C4'-P energy: -38.080
bonds (distance) P-C4' energy: -36.779
flat angles C4'-P-C4' energy: -35.050
flat angles P-C4'-P energy: -28.937
tors. eta vs tors. theta energy: -54.173
Dist. restrs. and SS energy: 2.117 (S_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: 318
Temperature: 1.000000
Total energy: -505.378127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.378127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.546259 (E_RNA)
where:
Base-Base interactions energy: -347.908
where: short stacking energy: -152.853
Base-Backbone interact. energy: -0.271
local terms energy: -159.367068
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -35.389
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -43.070
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -521.387686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.387686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.588290 (E_RNA)
where:
Base-Base interactions energy: -352.562
where: short stacking energy: -152.357
Base-Backbone interact. energy: -0.847
local terms energy: -170.179625
where:
bonds (distance) C4'-P energy: -34.388
bonds (distance) P-C4' energy: -31.984
flat angles C4'-P-C4' energy: -36.485
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -47.714
Dist. restrs. and SS energy: 2.201 (S_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: 318
Temperature: 1.100000
Total energy: -531.533176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.533176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.972466 (E_RNA)
where:
Base-Base interactions energy: -369.389
where: short stacking energy: -154.539
Base-Backbone interact. energy: -0.859
local terms energy: -164.993230
where:
bonds (distance) C4'-P energy: -28.939
bonds (distance) P-C4' energy: -33.401
flat angles C4'-P-C4' energy: -32.856
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -443.553246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.553246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.737973 (E_RNA)
where:
Base-Base interactions energy: -286.945
where: short stacking energy: -130.132
Base-Backbone interact. energy: -0.667
local terms energy: -158.342975
where:
bonds (distance) C4'-P energy: -30.648
bonds (distance) P-C4' energy: -40.118
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -20.168
tors. eta vs tors. theta energy: -38.205
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -388.035173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.035173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.204782 (E_RNA)
where:
Base-Base interactions energy: -252.490
where: short stacking energy: -122.027
Base-Backbone interact. energy: 0.436
local terms energy: -138.150861
where:
bonds (distance) C4'-P energy: -32.402
bonds (distance) P-C4' energy: -24.037
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -27.456
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -407.018185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.018185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.786335 (E_RNA)
where:
Base-Base interactions energy: -263.132
where: short stacking energy: -123.068
Base-Backbone interact. energy: 1.322
local terms energy: -148.466663
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -26.928
flat angles C4'-P-C4' energy: -32.574
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -39.923
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -385.191676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.191676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.338437 (E_RNA)
where:
Base-Base interactions energy: -261.383
where: short stacking energy: -120.740
Base-Backbone interact. energy: 0.869
local terms energy: -126.825133
where:
bonds (distance) C4'-P energy: -26.965
bonds (distance) P-C4' energy: -23.910
flat angles C4'-P-C4' energy: -24.496
flat angles P-C4'-P energy: -19.012
tors. eta vs tors. theta energy: -32.443
Dist. restrs. and SS energy: 2.147 (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: 4
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -210.672475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.672475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.124275 (E_RNA)
where:
Base-Base interactions energy: -122.757
where: short stacking energy: -55.858
Base-Backbone interact. energy: 0.074
local terms energy: -97.441367
where:
bonds (distance) C4'-P energy: -24.786
bonds (distance) P-C4' energy: -27.247
flat angles C4'-P-C4' energy: -16.423
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -4.802
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: 1
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -584.253576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.253576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.979179 (E_RNA)
where:
Base-Base interactions energy: -397.290
where: short stacking energy: -180.417
Base-Backbone interact. energy: -0.157
local terms energy: -188.531995
where:
bonds (distance) C4'-P energy: -32.997
bonds (distance) P-C4' energy: -33.805
flat angles C4'-P-C4' energy: -36.919
flat angles P-C4'-P energy: -23.537
tors. eta vs tors. theta energy: -61.274
Dist. restrs. and SS energy: 1.726 (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: 5
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -554.809801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.809801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.424984 (E_RNA)
where:
Base-Base interactions energy: -384.143
where: short stacking energy: -174.695
Base-Backbone interact. energy: 1.059
local terms energy: -173.340911
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -36.242
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -24.551
tors. eta vs tors. theta energy: -54.512
Dist. restrs. and SS energy: 1.615 (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: 8
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -510.931806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.931806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.981080 (E_RNA)
where:
Base-Base interactions energy: -336.416
where: short stacking energy: -161.049
Base-Backbone interact. energy: -1.094
local terms energy: -176.470431
where:
bonds (distance) C4'-P energy: -32.813
bonds (distance) P-C4' energy: -33.598
flat angles C4'-P-C4' energy: -36.193
flat angles P-C4'-P energy: -25.090
tors. eta vs tors. theta energy: -48.778
Dist. restrs. and SS energy: 3.049 (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: 9
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -509.582927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.582927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.656039 (E_RNA)
where:
Base-Base interactions energy: -345.600
where: short stacking energy: -154.974
Base-Backbone interact. energy: -0.106
local terms energy: -166.395574
where:
bonds (distance) C4'-P energy: -30.460
bonds (distance) P-C4' energy: -30.021
flat angles C4'-P-C4' energy: -36.894
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -48.357
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -531.162124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.162124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.548899 (E_RNA)
where:
Base-Base interactions energy: -378.511
where: short stacking energy: -152.949
Base-Backbone interact. energy: -0.312
local terms energy: -154.725876
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -23.703
flat angles C4'-P-C4' energy: -36.725
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -44.739
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -418.520363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.520363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.588897 (E_RNA)
where:
Base-Base interactions energy: -276.643
where: short stacking energy: -119.576
Base-Backbone interact. energy: -0.227
local terms energy: -144.718812
where:
bonds (distance) C4'-P energy: -31.462
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -30.796
Dist. restrs. and SS energy: 3.069 (S_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: 319
Temperature: 1.200000
Total energy: -370.570311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.570311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.718025 (E_RNA)
where:
Base-Base interactions energy: -239.811
where: short stacking energy: -96.569
Base-Backbone interact. energy: -0.188
local terms energy: -132.719405
where:
bonds (distance) C4'-P energy: -32.152
bonds (distance) P-C4' energy: -33.245
flat angles C4'-P-C4' energy: -32.786
flat angles P-C4'-P energy: -9.193
tors. eta vs tors. theta energy: -25.344
Dist. restrs. and SS energy: 2.148 (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: 3
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -391.538451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.538451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.134944 (E_RNA)
where:
Base-Base interactions energy: -265.950
where: short stacking energy: -120.453
Base-Backbone interact. energy: -0.388
local terms energy: -127.796911
where:
bonds (distance) C4'-P energy: -19.738
bonds (distance) P-C4' energy: -21.186
flat angles C4'-P-C4' energy: -25.027
flat angles P-C4'-P energy: -17.642
tors. eta vs tors. theta energy: -44.204
Dist. restrs. and SS energy: 2.596 (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: 6
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -376.687726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.687726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.323774 (E_RNA)
where:
Base-Base interactions energy: -239.330
where: short stacking energy: -108.656
Base-Backbone interact. energy: -0.315
local terms energy: -139.679134
where:
bonds (distance) C4'-P energy: -33.347
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -31.935
Dist. restrs. and SS energy: 2.636 (S_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: 319
Temperature: 1.350000
Total energy: -207.832086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.832086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.771182 (E_RNA)
where:
Base-Base interactions energy: -111.585
where: short stacking energy: -62.006
Base-Backbone interact. energy: -0.401
local terms energy: -105.785788
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -26.622
flat angles C4'-P-C4' energy: -26.760
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -7.676
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: 1
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -589.527259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.527259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.855704 (E_RNA)
where:
Base-Base interactions energy: -408.340
where: short stacking energy: -178.303
Base-Backbone interact. energy: -0.121
local terms energy: -182.394975
where:
bonds (distance) C4'-P energy: -30.764
bonds (distance) P-C4' energy: -34.876
flat angles C4'-P-C4' energy: -35.229
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -58.117
Dist. restrs. and SS energy: 1.328 (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: 5
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -552.161838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.161838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.964672 (E_RNA)
where:
Base-Base interactions energy: -372.601
where: short stacking energy: -167.089
Base-Backbone interact. energy: -0.169
local terms energy: -183.194969
where:
bonds (distance) C4'-P energy: -31.479
bonds (distance) P-C4' energy: -38.716
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -55.702
Dist. restrs. and SS energy: 3.803 (S_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: 320
Temperature: 1.000000
Total energy: -524.079877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.079877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.961175 (E_RNA)
where:
Base-Base interactions energy: -364.391
where: short stacking energy: -166.153
Base-Backbone interact. energy: -0.156
local terms energy: -162.414795
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -29.958
flat angles C4'-P-C4' energy: -35.435
flat angles P-C4'-P energy: -24.954
tors. eta vs tors. theta energy: -48.749
Dist. restrs. and SS energy: 2.881 (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: 8
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -490.382877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.382877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.548489 (E_RNA)
where:
Base-Base interactions energy: -329.030
where: short stacking energy: -136.434
Base-Backbone interact. energy: -0.286
local terms energy: -163.233076
where:
bonds (distance) C4'-P energy: -36.254
bonds (distance) P-C4' energy: -34.488
flat angles C4'-P-C4' energy: -32.002
flat angles P-C4'-P energy: -18.620
tors. eta vs tors. theta energy: -41.869
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -531.608071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.608071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.226839 (E_RNA)
where:
Base-Base interactions energy: -370.262
where: short stacking energy: -151.303
Base-Backbone interact. energy: 0.840
local terms energy: -164.804282
where:
bonds (distance) C4'-P energy: -33.677
bonds (distance) P-C4' energy: -24.747
flat angles C4'-P-C4' energy: -34.528
flat angles P-C4'-P energy: -26.735
tors. eta vs tors. theta energy: -45.117
Dist. restrs. and SS energy: 2.619 (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: 2
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -430.786674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.786674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.918096 (E_RNA)
where:
Base-Base interactions energy: -281.316
where: short stacking energy: -136.119
Base-Backbone interact. energy: 0.690
local terms energy: -153.292316
where:
bonds (distance) C4'-P energy: -30.746
bonds (distance) P-C4' energy: -34.657
flat angles C4'-P-C4' energy: -30.449
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -34.146
Dist. restrs. and SS energy: 3.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -428.270832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.270832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.204710 (E_RNA)
where:
Base-Base interactions energy: -278.293
where: short stacking energy: -131.820
Base-Backbone interact. energy: -0.161
local terms energy: -151.749970
where:
bonds (distance) C4'-P energy: -25.886
bonds (distance) P-C4' energy: -33.492
flat angles C4'-P-C4' energy: -36.805
flat angles P-C4'-P energy: -15.188
tors. eta vs tors. theta energy: -40.380
Dist. restrs. and SS energy: 1.934 (S_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: 320
Temperature: 1.250000
Total energy: -358.886531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.886531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.293616 (E_RNA)
where:
Base-Base interactions energy: -216.664
where: short stacking energy: -104.484
Base-Backbone interact. energy: -0.240
local terms energy: -144.389206
where:
bonds (distance) C4'-P energy: -30.856
bonds (distance) P-C4' energy: -33.118
flat angles C4'-P-C4' energy: -28.787
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -29.827
Dist. restrs. and SS energy: 2.407 (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: 6
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -378.699421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.699421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.050370 (E_RNA)
where:
Base-Base interactions energy: -244.460
where: short stacking energy: -104.239
Base-Backbone interact. energy: -0.286
local terms energy: -136.305128
where:
bonds (distance) C4'-P energy: -29.712
bonds (distance) P-C4' energy: -34.251
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -16.575
tors. eta vs tors. theta energy: -27.340
Dist. restrs. and SS energy: 2.351 (S_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: 320
Temperature: 1.350000
Total energy: -186.164118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.164118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.436870 (E_RNA)
where:
Base-Base interactions energy: -97.661
where: short stacking energy: -44.318
Base-Backbone interact. energy: 0.844
local terms energy: -97.619734
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -26.924
flat angles C4'-P-C4' energy: -22.780
flat angles P-C4'-P energy: -13.180
tors. eta vs tors. theta energy: -6.937
Dist. restrs. and SS energy: 8.273 (S_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: 321
Temperature: 0.900000
Total energy: -574.295480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.295480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.378130 (E_RNA)
where:
Base-Base interactions energy: -390.729
where: short stacking energy: -171.782
Base-Backbone interact. energy: -0.146
local terms energy: -185.503297
where:
bonds (distance) C4'-P energy: -25.988
bonds (distance) P-C4' energy: -37.787
flat angles C4'-P-C4' energy: -41.934
flat angles P-C4'-P energy: -29.858
tors. eta vs tors. theta energy: -49.936
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -556.171101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.171101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.753894 (E_RNA)
where:
Base-Base interactions energy: -369.082
where: short stacking energy: -167.019
Base-Backbone interact. energy: -0.281
local terms energy: -189.390865
where:
bonds (distance) C4'-P energy: -33.485
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -43.270
flat angles P-C4'-P energy: -29.441
tors. eta vs tors. theta energy: -52.003
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: 3, replica: 9
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -534.636795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.636795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.993735 (E_RNA)
where:
Base-Base interactions energy: -351.201
where: short stacking energy: -156.316
Base-Backbone interact. energy: -0.128
local terms energy: -185.110937
where:
bonds (distance) C4'-P energy: -35.088
bonds (distance) P-C4' energy: -38.162
flat angles C4'-P-C4' energy: -35.869
flat angles P-C4'-P energy: -25.904
tors. eta vs tors. theta energy: -50.089
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -525.485482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.485482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.898023 (E_RNA)
where:
Base-Base interactions energy: -353.724
where: short stacking energy: -151.944
Base-Backbone interact. energy: -0.733
local terms energy: -173.440791
where:
bonds (distance) C4'-P energy: -35.426
bonds (distance) P-C4' energy: -32.432
flat angles C4'-P-C4' energy: -40.317
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -43.871
Dist. restrs. and SS energy: 2.413 (S_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: 321
Temperature: 1.100000
Total energy: -479.056943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.056943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.514429 (E_RNA)
where:
Base-Base interactions energy: -321.918
where: short stacking energy: -140.493
Base-Backbone interact. energy: -0.273
local terms energy: -162.411579
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -31.552
flat angles C4'-P-C4' energy: -37.317
flat angles P-C4'-P energy: -26.787
tors. eta vs tors. theta energy: -40.496
Dist. restrs. and SS energy: 4.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -409.091037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.091037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.361715 (E_RNA)
where:
Base-Base interactions energy: -260.945
where: short stacking energy: -130.790
Base-Backbone interact. energy: -1.293
local terms energy: -152.122898
where:
bonds (distance) C4'-P energy: -28.117
bonds (distance) P-C4' energy: -30.314
flat angles C4'-P-C4' energy: -35.134
flat angles P-C4'-P energy: -25.749
tors. eta vs tors. theta energy: -32.809
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: 7, replica: 2
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -411.381212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.381212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.030595 (E_RNA)
where:
Base-Base interactions energy: -265.737
where: short stacking energy: -115.743
Base-Backbone interact. energy: -0.373
local terms energy: -146.920088
where:
bonds (distance) C4'-P energy: -31.305
bonds (distance) P-C4' energy: -32.407
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -34.818
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -388.467367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.467367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.804383 (E_RNA)
where:
Base-Base interactions energy: -265.096
where: short stacking energy: -111.898
Base-Backbone interact. energy: -0.425
local terms energy: -125.283103
where:
bonds (distance) C4'-P energy: -23.546
bonds (distance) P-C4' energy: -31.939
flat angles C4'-P-C4' energy: -29.443
flat angles P-C4'-P energy: -12.315
tors. eta vs tors. theta energy: -28.041
Dist. restrs. and SS energy: 2.337 (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: 7
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -339.139318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.139318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.687110 (E_RNA)
where:
Base-Base interactions energy: -212.957
where: short stacking energy: -106.973
Base-Backbone interact. energy: -1.274
local terms energy: -127.455699
where:
bonds (distance) C4'-P energy: -24.266
bonds (distance) P-C4' energy: -24.027
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -24.722
Dist. restrs. and SS energy: 2.548 (S_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: 321
Temperature: 1.350000
Total energy: -219.229189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.229189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.796909 (E_RNA)
where:
Base-Base interactions energy: -112.120
where: short stacking energy: -65.978
Base-Backbone interact. energy: -0.610
local terms energy: -114.067000
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -35.794
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -13.135
tors. eta vs tors. theta energy: -9.577
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: 1, replica: 5
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -575.284282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.284282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.814747 (E_RNA)
where:
Base-Base interactions energy: -380.430
where: short stacking energy: -161.496
Base-Backbone interact. energy: 0.360
local terms energy: -196.744198
where:
bonds (distance) C4'-P energy: -36.332
bonds (distance) P-C4' energy: -35.157
flat angles C4'-P-C4' energy: -42.321
flat angles P-C4'-P energy: -30.784
tors. eta vs tors. theta energy: -52.150
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -571.226098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.226098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.666682 (E_RNA)
where:
Base-Base interactions energy: -387.486
where: short stacking energy: -178.250
Base-Backbone interact. energy: 0.113
local terms energy: -186.293321
where:
bonds (distance) C4'-P energy: -22.160
bonds (distance) P-C4' energy: -33.519
flat angles C4'-P-C4' energy: -41.343
flat angles P-C4'-P energy: -28.867
tors. eta vs tors. theta energy: -60.404
Dist. restrs. and SS energy: 2.441 (S_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: 322
Temperature: 1.000000
Total energy: -540.028152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.028152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.475397 (E_RNA)
where:
Base-Base interactions energy: -356.429
where: short stacking energy: -153.973
Base-Backbone interact. energy: -1.328
local terms energy: -184.718784
where:
bonds (distance) C4'-P energy: -33.571
bonds (distance) P-C4' energy: -34.926
flat angles C4'-P-C4' energy: -41.388
flat angles P-C4'-P energy: -25.242
tors. eta vs tors. theta energy: -49.590
Dist. restrs. and SS energy: 2.447 (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: 9
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -543.478279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.478279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.177641 (E_RNA)
where:
Base-Base interactions energy: -363.342
where: short stacking energy: -153.263
Base-Backbone interact. energy: -0.520
local terms energy: -182.315471
where:
bonds (distance) C4'-P energy: -31.879
bonds (distance) P-C4' energy: -35.974
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -23.225
tors. eta vs tors. theta energy: -56.957
Dist. restrs. and SS energy: 2.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -486.754462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.754462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.608183 (E_RNA)
where:
Base-Base interactions energy: -325.136
where: short stacking energy: -144.797
Base-Backbone interact. energy: -0.860
local terms energy: -162.612037
where:
bonds (distance) C4'-P energy: -27.118
bonds (distance) P-C4' energy: -33.197
flat angles C4'-P-C4' energy: -37.055
flat angles P-C4'-P energy: -26.576
tors. eta vs tors. theta energy: -38.665
Dist. restrs. and SS energy: 1.854 (S_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: -407.438803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.438803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.440409 (E_RNA)
where:
Base-Base interactions energy: -275.841
where: short stacking energy: -115.133
Base-Backbone interact. energy: -0.420
local terms energy: -133.178513
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -27.193
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -28.710
Dist. restrs. and SS energy: 2.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -389.841357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.841357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.899164 (E_RNA)
where:
Base-Base interactions energy: -246.414
where: short stacking energy: -111.585
Base-Backbone interact. energy: -0.874
local terms energy: -144.611387
where:
bonds (distance) C4'-P energy: -28.920
bonds (distance) P-C4' energy: -34.074
flat angles C4'-P-C4' energy: -36.363
flat angles P-C4'-P energy: -12.817
tors. eta vs tors. theta energy: -32.438
Dist. restrs. and SS energy: 2.058 (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: 2
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -422.150893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.150893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.602061 (E_RNA)
where:
Base-Base interactions energy: -288.722
where: short stacking energy: -127.461
Base-Backbone interact. energy: -0.226
local terms energy: -134.654385
where:
bonds (distance) C4'-P energy: -31.017
bonds (distance) P-C4' energy: -25.085
flat angles C4'-P-C4' energy: -21.656
flat angles P-C4'-P energy: -19.834
tors. eta vs tors. theta energy: -37.063
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -334.119492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.119492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.262823 (E_RNA)
where:
Base-Base interactions energy: -189.506
where: short stacking energy: -101.748
Base-Backbone interact. energy: -0.652
local terms energy: -146.104182
where:
bonds (distance) C4'-P energy: -33.685
bonds (distance) P-C4' energy: -32.020
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -22.674
tors. eta vs tors. theta energy: -25.683
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -238.370567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.370567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.803831 (E_RNA)
where:
Base-Base interactions energy: -135.655
where: short stacking energy: -56.355
Base-Backbone interact. energy: -0.607
local terms energy: -108.542251
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -12.994
tors. eta vs tors. theta energy: -7.398
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: 1, replica: 5
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -547.880938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.880938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.911856 (E_RNA)
where:
Base-Base interactions energy: -370.805
where: short stacking energy: -160.675
Base-Backbone interact. energy: -0.736
local terms energy: -180.237813
where:
bonds (distance) C4'-P energy: -34.886
bonds (distance) P-C4' energy: -29.792
flat angles C4'-P-C4' energy: -35.253
flat angles P-C4'-P energy: -26.344
tors. eta vs tors. theta energy: -53.963
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -574.768033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.768033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.089924 (E_RNA)
where:
Base-Base interactions energy: -387.191
where: short stacking energy: -172.544
Base-Backbone interact. energy: -0.095
local terms energy: -189.803762
where:
bonds (distance) C4'-P energy: -33.012
bonds (distance) P-C4' energy: -36.079
flat angles C4'-P-C4' energy: -32.828
flat angles P-C4'-P energy: -29.907
tors. eta vs tors. theta energy: -57.978
Dist. restrs. and SS energy: 2.322 (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: 10
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -530.305626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.305626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.922274 (E_RNA)
where:
Base-Base interactions energy: -360.663
where: short stacking energy: -160.097
Base-Backbone interact. energy: 0.850
local terms energy: -174.200694
where:
bonds (distance) C4'-P energy: -28.289
bonds (distance) P-C4' energy: -31.109
flat angles C4'-P-C4' energy: -39.606
flat angles P-C4'-P energy: -27.025
tors. eta vs tors. theta energy: -48.172
Dist. restrs. and SS energy: 3.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -525.449728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.449728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.228171 (E_RNA)
where:
Base-Base interactions energy: -360.062
where: short stacking energy: -151.213
Base-Backbone interact. energy: -0.077
local terms energy: -167.088554
where:
bonds (distance) C4'-P energy: -27.954
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -35.471
flat angles P-C4'-P energy: -24.848
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 1.778 (S_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: 323
Temperature: 1.100000
Total energy: -477.819835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.819835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.109712 (E_RNA)
where:
Base-Base interactions energy: -339.351
where: short stacking energy: -146.244
Base-Backbone interact. energy: -0.139
local terms energy: -144.214682
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -43.280
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.596 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -407.284984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.284984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.439905 (E_RNA)
where:
Base-Base interactions energy: -282.376
where: short stacking energy: -115.913
Base-Backbone interact. energy: -0.295
local terms energy: -126.768701
where:
bonds (distance) C4'-P energy: -23.066
bonds (distance) P-C4' energy: -24.330
flat angles C4'-P-C4' energy: -23.685
flat angles P-C4'-P energy: -24.914
tors. eta vs tors. theta energy: -30.773
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -396.253136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.253136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.283900 (E_RNA)
where:
Base-Base interactions energy: -257.760
where: short stacking energy: -122.850
Base-Backbone interact. energy: 0.644
local terms energy: -141.167940
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -32.699
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -30.604
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -416.794806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.794806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.982509 (E_RNA)
where:
Base-Base interactions energy: -263.578
where: short stacking energy: -128.252
Base-Backbone interact. energy: -0.489
local terms energy: -154.915406
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -30.603
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -43.172
Dist. restrs. and SS energy: 2.188 (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: 7
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -297.364540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.364540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.270282 (E_RNA)
where:
Base-Base interactions energy: -188.597
where: short stacking energy: -114.549
Base-Backbone interact. energy: -0.403
local terms energy: -110.270406
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -12.433
flat angles C4'-P-C4' energy: -22.243
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -26.596
Dist. restrs. and SS energy: 1.906 (S_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: 323
Temperature: 1.350000
Total energy: -226.427152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.427152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.992976 (E_RNA)
where:
Base-Base interactions energy: -120.445
where: short stacking energy: -60.508
Base-Backbone interact. energy: -0.374
local terms energy: -111.173493
where:
bonds (distance) C4'-P energy: -33.282
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -20.010
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -5.775
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: 1, replica: 1
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -586.826601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.826601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.089926 (E_RNA)
where:
Base-Base interactions energy: -401.650
where: short stacking energy: -192.041
Base-Backbone interact. energy: -0.392
local terms energy: -187.048160
where:
bonds (distance) C4'-P energy: -25.786
bonds (distance) P-C4' energy: -33.280
flat angles C4'-P-C4' energy: -40.685
flat angles P-C4'-P energy: -27.226
tors. eta vs tors. theta energy: -60.071
Dist. restrs. and SS energy: 2.263 (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: 5
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -550.638594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.638594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.728163 (E_RNA)
where:
Base-Base interactions energy: -371.966
where: short stacking energy: -176.048
Base-Backbone interact. energy: -0.181
local terms energy: -180.772860
where:
bonds (distance) C4'-P energy: -24.770
bonds (distance) P-C4' energy: -32.971
flat angles C4'-P-C4' energy: -37.610
flat angles P-C4'-P energy: -31.269
tors. eta vs tors. theta energy: -54.152
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -537.521397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.521397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.828235 (E_RNA)
where:
Base-Base interactions energy: -364.966
where: short stacking energy: -164.907
Base-Backbone interact. energy: -0.641
local terms energy: -173.221394
where:
bonds (distance) C4'-P energy: -32.438
bonds (distance) P-C4' energy: -37.142
flat angles C4'-P-C4' energy: -25.698
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -54.310
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -529.854636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.854636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.254183 (E_RNA)
where:
Base-Base interactions energy: -358.751
where: short stacking energy: -153.280
Base-Backbone interact. energy: 0.168
local terms energy: -173.670950
where:
bonds (distance) C4'-P energy: -29.048
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -40.532
flat angles P-C4'-P energy: -25.276
tors. eta vs tors. theta energy: -49.465
Dist. restrs. and SS energy: 2.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -418.033461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.033461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.756423 (E_RNA)
where:
Base-Base interactions energy: -272.400
where: short stacking energy: -120.446
Base-Backbone interact. energy: -0.384
local terms energy: -148.147971
where:
bonds (distance) C4'-P energy: -36.103
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -31.674
flat angles P-C4'-P energy: -18.115
tors. eta vs tors. theta energy: -31.918
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -484.964591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.964591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.177522 (E_RNA)
where:
Base-Base interactions energy: -335.305
where: short stacking energy: -138.674
Base-Backbone interact. energy: 0.065
local terms energy: -153.418091
where:
bonds (distance) C4'-P energy: -26.419
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -31.554
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -44.567
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -385.238227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.238227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.975936 (E_RNA)
where:
Base-Base interactions energy: -245.624
where: short stacking energy: -114.887
Base-Backbone interact. energy: 0.016
local terms energy: -141.368206
where:
bonds (distance) C4'-P energy: -23.329
bonds (distance) P-C4' energy: -32.466
flat angles C4'-P-C4' energy: -31.595
flat angles P-C4'-P energy: -23.898
tors. eta vs tors. theta energy: -30.080
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -413.923244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.923244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.152352 (E_RNA)
where:
Base-Base interactions energy: -268.180
where: short stacking energy: -122.283
Base-Backbone interact. energy: -0.211
local terms energy: -146.761568
where:
bonds (distance) C4'-P energy: -30.211
bonds (distance) P-C4' energy: -28.083
flat angles C4'-P-C4' energy: -29.145
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -38.049
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -321.215577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.215577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.905010 (E_RNA)
where:
Base-Base interactions energy: -208.331
where: short stacking energy: -94.583
Base-Backbone interact. energy: -0.500
local terms energy: -114.073748
where:
bonds (distance) C4'-P energy: -13.595
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -26.806
flat angles P-C4'-P energy: -19.283
tors. eta vs tors. theta energy: -26.747
Dist. restrs. and SS energy: 1.689 (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: 4
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -210.992867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.992867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.357937 (E_RNA)
where:
Base-Base interactions energy: -113.176
where: short stacking energy: -52.298
Base-Backbone interact. energy: 3.960
local terms energy: -109.141869
where:
bonds (distance) C4'-P energy: -13.067
bonds (distance) P-C4' energy: -33.127
flat angles C4'-P-C4' energy: -29.686
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: -14.669
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: 1, replica: 1
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -581.395682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.395682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.807950 (E_RNA)
where:
Base-Base interactions energy: -393.331
where: short stacking energy: -180.383
Base-Backbone interact. energy: -0.407
local terms energy: -190.339275
where:
bonds (distance) C4'-P energy: -31.732
bonds (distance) P-C4' energy: -38.127
flat angles C4'-P-C4' energy: -40.638
flat angles P-C4'-P energy: -23.504
tors. eta vs tors. theta energy: -56.339
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -546.099222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.099222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.154319 (E_RNA)
where:
Base-Base interactions energy: -362.726
where: short stacking energy: -166.085
Base-Backbone interact. energy: -1.622
local terms energy: -183.806423
where:
bonds (distance) C4'-P energy: -37.370
bonds (distance) P-C4' energy: -33.814
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -30.181
tors. eta vs tors. theta energy: -50.069
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -528.239816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.239816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.134386 (E_RNA)
where:
Base-Base interactions energy: -372.261
where: short stacking energy: -149.732
Base-Backbone interact. energy: -0.109
local terms energy: -158.764589
where:
bonds (distance) C4'-P energy: -30.089
bonds (distance) P-C4' energy: -29.464
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -45.763
Dist. restrs. and SS energy: 2.895 (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: 10
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -536.571839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.571839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.571318 (E_RNA)
where:
Base-Base interactions energy: -357.811
where: short stacking energy: -163.169
Base-Backbone interact. energy: -0.139
local terms energy: -180.779887
where:
bonds (distance) C4'-P energy: -33.807
bonds (distance) P-C4' energy: -31.195
flat angles C4'-P-C4' energy: -36.730
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -53.894
Dist. restrs. and SS energy: 1.999 (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: 6
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -424.533265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.533265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.991161 (E_RNA)
where:
Base-Base interactions energy: -266.097
where: short stacking energy: -123.376
Base-Backbone interact. energy: -0.364
local terms energy: -160.529390
where:
bonds (distance) C4'-P energy: -36.941
bonds (distance) P-C4' energy: -36.762
flat angles C4'-P-C4' energy: -33.383
flat angles P-C4'-P energy: -17.900
tors. eta vs tors. theta energy: -35.543
Dist. restrs. and SS energy: 2.458 (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: 8
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -503.711148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.711148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.923517 (E_RNA)
where:
Base-Base interactions energy: -367.069
where: short stacking energy: -150.690
Base-Backbone interact. energy: -1.074
local terms energy: -138.026951
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -21.337
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -19.206
tors. eta vs tors. theta energy: -41.826
Dist. restrs. and SS energy: 2.212 (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: 3
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -396.834853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.834853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.074271 (E_RNA)
where:
Base-Base interactions energy: -254.060
where: short stacking energy: -124.171
Base-Backbone interact. energy: 0.335
local terms energy: -145.349993
where:
bonds (distance) C4'-P energy: -30.246
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -36.415
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -26.820
Dist. restrs. and SS energy: 2.239 (S_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: 325
Temperature: 1.250000
Total energy: -406.517357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.517357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.013259 (E_RNA)
where:
Base-Base interactions energy: -263.639
where: short stacking energy: -120.895
Base-Backbone interact. energy: -0.163
local terms energy: -144.210969
where:
bonds (distance) C4'-P energy: -30.379
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -27.947
flat angles P-C4'-P energy: -19.035
tors. eta vs tors. theta energy: -37.847
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -292.765053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.765053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.069679 (E_RNA)
where:
Base-Base interactions energy: -178.566
where: short stacking energy: -81.551
Base-Backbone interact. energy: -0.349
local terms energy: -116.154475
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -32.039
flat angles C4'-P-C4' energy: -26.537
flat angles P-C4'-P energy: -17.487
tors. eta vs tors. theta energy: -12.837
Dist. restrs. and SS energy: 2.305 (S_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: 325
Temperature: 1.350000
Total energy: -198.434699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.434699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.486367 (E_RNA)
where:
Base-Base interactions energy: -98.976
where: short stacking energy: -40.546
Base-Backbone interact. energy: 0.941
local terms energy: -104.450881
where:
bonds (distance) C4'-P energy: -29.546
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -14.148
tors. eta vs tors. theta energy: -8.619
Dist. restrs. and SS energy: 4.052 (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: 1
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -580.061883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.061883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.381092 (E_RNA)
where:
Base-Base interactions energy: -402.638
where: short stacking energy: -170.497
Base-Backbone interact. energy: 0.207
local terms energy: -180.682360
where:
bonds (distance) C4'-P energy: -33.201
bonds (distance) P-C4' energy: -33.559
flat angles C4'-P-C4' energy: -31.065
flat angles P-C4'-P energy: -30.664
tors. eta vs tors. theta energy: -52.192
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -546.630095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.630095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.461147 (E_RNA)
where:
Base-Base interactions energy: -369.021
where: short stacking energy: -162.446
Base-Backbone interact. energy: -1.024
local terms energy: -178.979620
where:
bonds (distance) C4'-P energy: -28.914
bonds (distance) P-C4' energy: -32.135
flat angles C4'-P-C4' energy: -38.543
flat angles P-C4'-P energy: -27.041
tors. eta vs tors. theta energy: -52.347
Dist. restrs. and SS energy: 1.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -540.538505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.538505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.931051 (E_RNA)
where:
Base-Base interactions energy: -365.704
where: short stacking energy: -155.510
Base-Backbone interact. energy: -0.223
local terms energy: -176.003876
where:
bonds (distance) C4'-P energy: -32.260
bonds (distance) P-C4' energy: -35.324
flat angles C4'-P-C4' energy: -33.558
flat angles P-C4'-P energy: -27.698
tors. eta vs tors. theta energy: -47.164
Dist. restrs. and SS energy: 1.393 (S_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: 326
Temperature: 1.050000
Total energy: -535.818723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.818723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.564586 (E_RNA)
where:
Base-Base interactions energy: -370.297
where: short stacking energy: -155.804
Base-Backbone interact. energy: -0.242
local terms energy: -169.223304
where:
bonds (distance) C4'-P energy: -30.243
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -36.365
flat angles P-C4'-P energy: -25.830
tors. eta vs tors. theta energy: -48.916
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -466.623120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.623120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.662874 (E_RNA)
where:
Base-Base interactions energy: -317.008
where: short stacking energy: -127.073
Base-Backbone interact. energy: -0.406
local terms energy: -151.870280
where:
bonds (distance) C4'-P energy: -30.549
bonds (distance) P-C4' energy: -32.812
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -33.945
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -392.635223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.635223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.421536 (E_RNA)
where:
Base-Base interactions energy: -248.405
where: short stacking energy: -107.216
Base-Backbone interact. energy: 1.750
local terms energy: -147.766221
where:
bonds (distance) C4'-P energy: -34.985
bonds (distance) P-C4' energy: -26.877
flat angles C4'-P-C4' energy: -34.992
flat angles P-C4'-P energy: -22.706
tors. eta vs tors. theta energy: -28.205
Dist. restrs. and SS energy: 1.786 (S_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: 326
Temperature: 1.200000
Total energy: -404.762824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.762824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.054732 (E_RNA)
where:
Base-Base interactions energy: -259.309
where: short stacking energy: -120.914
Base-Backbone interact. energy: -0.907
local terms energy: -147.839012
where:
bonds (distance) C4'-P energy: -35.157
bonds (distance) P-C4' energy: -25.440
flat angles C4'-P-C4' energy: -32.885
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -34.804
Dist. restrs. and SS energy: 3.292 (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: 3
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -392.792437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.792437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.551914 (E_RNA)
where:
Base-Base interactions energy: -248.222
where: short stacking energy: -104.837
Base-Backbone interact. energy: -1.272
local terms energy: -146.058385
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -35.139
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -30.860
Dist. restrs. and SS energy: 2.759 (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: 7
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -310.287018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.287018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.207100 (E_RNA)
where:
Base-Base interactions energy: -204.755
where: short stacking energy: -90.600
Base-Backbone interact. energy: -0.566
local terms energy: -106.886275
where:
bonds (distance) C4'-P energy: -22.738
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -24.349
flat angles P-C4'-P energy: -17.551
tors. eta vs tors. theta energy: -14.928
Dist. restrs. and SS energy: 1.920 (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: 4
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -230.799681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.799681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.281705 (E_RNA)
where:
Base-Base interactions energy: -126.684
where: short stacking energy: -56.868
Base-Backbone interact. energy: -1.507
local terms energy: -105.091388
where:
bonds (distance) C4'-P energy: -30.231
bonds (distance) P-C4' energy: -33.196
flat angles C4'-P-C4' energy: -22.117
flat angles P-C4'-P energy: -15.191
tors. eta vs tors. theta energy: -4.356
Dist. restrs. and SS energy: 2.482 (S_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: 327
Temperature: 0.900000
Total energy: -581.573972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.573972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.315156 (E_RNA)
where:
Base-Base interactions energy: -389.199
where: short stacking energy: -175.731
Base-Backbone interact. energy: 0.209
local terms energy: -194.324798
where:
bonds (distance) C4'-P energy: -34.919
bonds (distance) P-C4' energy: -41.581
flat angles C4'-P-C4' energy: -34.165
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -59.140
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -557.530357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.530357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.488382 (E_RNA)
where:
Base-Base interactions energy: -388.011
where: short stacking energy: -171.287
Base-Backbone interact. energy: -0.288
local terms energy: -171.189078
where:
bonds (distance) C4'-P energy: -31.071
bonds (distance) P-C4' energy: -30.527
flat angles C4'-P-C4' energy: -35.464
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -50.480
Dist. restrs. and SS energy: 1.958 (S_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: 327
Temperature: 1.000000
Total energy: -535.554814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.554814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.324688 (E_RNA)
where:
Base-Base interactions energy: -370.486
where: short stacking energy: -158.957
Base-Backbone interact. energy: -0.720
local terms energy: -166.118741
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -28.133
flat angles C4'-P-C4' energy: -33.432
flat angles P-C4'-P energy: -28.320
tors. eta vs tors. theta energy: -50.512
Dist. restrs. and SS energy: 1.770 (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: 10
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -529.097824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.097824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.941900 (E_RNA)
where:
Base-Base interactions energy: -357.328
where: short stacking energy: -162.306
Base-Backbone interact. energy: -0.091
local terms energy: -174.548552
where:
bonds (distance) C4'-P energy: -28.248
bonds (distance) P-C4' energy: -32.869
flat angles C4'-P-C4' energy: -35.835
flat angles P-C4'-P energy: -28.326
tors. eta vs tors. theta energy: -49.270
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -475.518156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.518156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.550634 (E_RNA)
where:
Base-Base interactions energy: -318.851
where: short stacking energy: -136.299
Base-Backbone interact. energy: -0.783
local terms energy: -158.915936
where:
bonds (distance) C4'-P energy: -36.541
bonds (distance) P-C4' energy: -36.469
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -32.323
Dist. restrs. and SS energy: 3.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -422.242695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.242695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.858111 (E_RNA)
where:
Base-Base interactions energy: -275.922
where: short stacking energy: -121.196
Base-Backbone interact. energy: -0.403
local terms energy: -148.533523
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -32.838
flat angles C4'-P-C4' energy: -34.372
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -33.760
Dist. restrs. and SS energy: 2.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -388.714285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.714285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.671657 (E_RNA)
where:
Base-Base interactions energy: -248.147
where: short stacking energy: -116.192
Base-Backbone interact. energy: -0.176
local terms energy: -142.349098
where:
bonds (distance) C4'-P energy: -30.238
bonds (distance) P-C4' energy: -28.223
flat angles C4'-P-C4' energy: -31.917
flat angles P-C4'-P energy: -16.267
tors. eta vs tors. theta energy: -35.704
Dist. restrs. and SS energy: 1.957 (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: 3
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -340.563774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.563774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.018343 (E_RNA)
where:
Base-Base interactions energy: -199.453
where: short stacking energy: -99.694
Base-Backbone interact. energy: -0.242
local terms energy: -142.323360
where:
bonds (distance) C4'-P energy: -37.304
bonds (distance) P-C4' energy: -27.630
flat angles C4'-P-C4' energy: -35.429
flat angles P-C4'-P energy: -17.862
tors. eta vs tors. theta energy: -24.097
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -311.060926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.060926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.840218 (E_RNA)
where:
Base-Base interactions energy: -188.157
where: short stacking energy: -89.521
Base-Backbone interact. energy: -0.863
local terms energy: -124.820612
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -25.396
flat angles C4'-P-C4' energy: -32.478
flat angles P-C4'-P energy: -21.320
tors. eta vs tors. theta energy: -19.764
Dist. restrs. and SS energy: 2.779 (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: 4
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -191.352268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.352268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.805253 (E_RNA)
where:
Base-Base interactions energy: -96.712
where: short stacking energy: -62.430
Base-Backbone interact. energy: -0.449
local terms energy: -103.143350
where:
bonds (distance) C4'-P energy: -33.292
bonds (distance) P-C4' energy: -24.406
flat angles C4'-P-C4' energy: -21.996
flat angles P-C4'-P energy: -16.480
tors. eta vs tors. theta energy: -6.969
Dist. restrs. and SS energy: 7.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA)
out arg RESULTS//1/Agnoprotein-5fc4e750_01
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -583.687903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.687903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.301055 (E_RNA)
where:
Base-Base interactions energy: -392.739
where: short stacking energy: -179.907
Base-Backbone interact. energy: -0.117
local terms energy: -193.616438
where:
bonds (distance) C4'-P energy: -30.358
bonds (distance) P-C4' energy: -37.436
flat angles C4'-P-C4' energy: -36.588
flat angles P-C4'-P energy: -28.056
tors. eta vs tors. theta energy: -61.179
Dist. restrs. and SS energy: 2.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -551.195912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.195912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.609059 (E_RNA)
where:
Base-Base interactions energy: -377.778
where: short stacking energy: -158.979
Base-Backbone interact. energy: -0.408
local terms energy: -175.422769
where:
bonds (distance) C4'-P energy: -31.610
bonds (distance) P-C4' energy: -36.163
flat angles C4'-P-C4' energy: -36.486
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -46.421
Dist. restrs. and SS energy: 2.413 (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: 10
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -546.111275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.111275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.036386 (E_RNA)
where:
Base-Base interactions energy: -375.223
where: short stacking energy: -169.445
Base-Backbone interact. energy: -0.806
local terms energy: -173.006770
where:
bonds (distance) C4'-P energy: -33.890
bonds (distance) P-C4' energy: -32.165
flat angles C4'-P-C4' energy: -34.973
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -53.224
Dist. restrs. and SS energy: 2.925 (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: 328
Temperature: 1.050000
Total energy: -524.706182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.706182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.733128 (E_RNA)
where:
Base-Base interactions energy: -349.801
where: short stacking energy: -146.933
Base-Backbone interact. energy: -0.055
local terms energy: -176.877310
where:
bonds (distance) C4'-P energy: -32.345
bonds (distance) P-C4' energy: -34.305
flat angles C4'-P-C4' energy: -37.579
flat angles P-C4'-P energy: -24.346
tors. eta vs tors. theta energy: -48.303
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -425.220025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.220025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.256637 (E_RNA)
where:
Base-Base interactions energy: -269.586
where: short stacking energy: -130.189
Base-Backbone interact. energy: -0.232
local terms energy: -157.438460
where:
bonds (distance) C4'-P energy: -34.768
bonds (distance) P-C4' energy: -28.338
flat angles C4'-P-C4' energy: -36.048
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -36.557
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -456.290871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.290871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.709809 (E_RNA)
where:
Base-Base interactions energy: -311.522
where: short stacking energy: -128.505
Base-Backbone interact. energy: -0.556
local terms energy: -146.631810
where:
bonds (distance) C4'-P energy: -29.605
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -26.725
flat angles P-C4'-P energy: -23.590
tors. eta vs tors. theta energy: -37.498
Dist. restrs. and SS energy: 2.419 (S_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: 328
Temperature: 1.200000
Total energy: -374.770510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.770510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.558839 (E_RNA)
where:
Base-Base interactions energy: -236.712
where: short stacking energy: -101.125
Base-Backbone interact. energy: -0.231
local terms energy: -139.615538
where:
bonds (distance) C4'-P energy: -27.631
bonds (distance) P-C4' energy: -31.545
flat angles C4'-P-C4' energy: -35.159
flat angles P-C4'-P energy: -18.703
tors. eta vs tors. theta energy: -26.577
Dist. restrs. and SS energy: 1.788 (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: 6
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -384.444347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.444347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.576494 (E_RNA)
where:
Base-Base interactions energy: -253.952
where: short stacking energy: -110.472
Base-Backbone interact. energy: -0.434
local terms energy: -133.189818
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -30.439
flat angles C4'-P-C4' energy: -34.149
flat angles P-C4'-P energy: -17.165
tors. eta vs tors. theta energy: -26.125
Dist. restrs. and SS energy: 3.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -295.017444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.017444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.986265 (E_RNA)
where:
Base-Base interactions energy: -188.936
where: short stacking energy: -86.651
Base-Backbone interact. energy: -0.278
local terms energy: -108.772480
where:
bonds (distance) C4'-P energy: -22.876
bonds (distance) P-C4' energy: -30.984
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -7.513
tors. eta vs tors. theta energy: -19.004
Dist. restrs. and SS energy: 2.969 (S_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: 328
Temperature: 1.350000
Total energy: -213.579806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.579806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.795636 (E_RNA)
where:
Base-Base interactions energy: -107.129
where: short stacking energy: -52.462
Base-Backbone interact. energy: -0.241
local terms energy: -111.768049
where:
bonds (distance) C4'-P energy: -30.139
bonds (distance) P-C4' energy: -30.608
flat angles C4'-P-C4' energy: -29.428
flat angles P-C4'-P energy: -19.734
tors. eta vs tors. theta energy: -1.859
Dist. restrs. and SS energy: 5.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -585.101810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.101810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.941935 (E_RNA)
where:
Base-Base interactions energy: -391.974
where: short stacking energy: -175.663
Base-Backbone interact. energy: 1.278
local terms energy: -196.665418
where:
bonds (distance) C4'-P energy: -37.788
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -37.525
flat angles P-C4'-P energy: -32.863
tors. eta vs tors. theta energy: -57.960
Dist. restrs. and SS energy: 1.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -542.918193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.918193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.100661 (E_RNA)
where:
Base-Base interactions energy: -368.521
where: short stacking energy: -154.616
Base-Backbone interact. energy: -0.520
local terms energy: -176.058760
where:
bonds (distance) C4'-P energy: -36.419
bonds (distance) P-C4' energy: -28.053
flat angles C4'-P-C4' energy: -38.140
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -48.577
Dist. restrs. and SS energy: 2.182 (S_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: 329
Temperature: 1.000000
Total energy: -566.004100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.004100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.058825 (E_RNA)
where:
Base-Base interactions energy: -392.067
where: short stacking energy: -161.011
Base-Backbone interact. energy: -0.014
local terms energy: -175.977896
where:
bonds (distance) C4'-P energy: -37.661
bonds (distance) P-C4' energy: -29.374
flat angles C4'-P-C4' energy: -35.855
flat angles P-C4'-P energy: -22.296
tors. eta vs tors. theta energy: -50.793
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -529.847802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.847802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.398528 (E_RNA)
where:
Base-Base interactions energy: -362.623
where: short stacking energy: -155.863
Base-Backbone interact. energy: -0.611
local terms energy: -168.164859
where:
bonds (distance) C4'-P energy: -28.013
bonds (distance) P-C4' energy: -31.832
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -53.913
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -435.373716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.373716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.791260 (E_RNA)
where:
Base-Base interactions energy: -278.833
where: short stacking energy: -147.019
Base-Backbone interact. energy: -0.180
local terms energy: -157.863238
where:
bonds (distance) C4'-P energy: -29.981
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -35.718
flat angles P-C4'-P energy: -15.173
tors. eta vs tors. theta energy: -47.439
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -461.629844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.629844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.359373 (E_RNA)
where:
Base-Base interactions energy: -309.430
where: short stacking energy: -127.701
Base-Backbone interact. energy: -0.186
local terms energy: -154.742731
where:
bonds (distance) C4'-P energy: -35.340
bonds (distance) P-C4' energy: -28.834
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -27.267
tors. eta vs tors. theta energy: -34.892
Dist. restrs. and SS energy: 2.730 (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: 3
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -385.389410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.389410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.486338 (E_RNA)
where:
Base-Base interactions energy: -244.209
where: short stacking energy: -99.610
Base-Backbone interact. energy: -0.399
local terms energy: -142.878532
where:
bonds (distance) C4'-P energy: -28.723
bonds (distance) P-C4' energy: -25.608
flat angles C4'-P-C4' energy: -36.103
flat angles P-C4'-P energy: -21.421
tors. eta vs tors. theta energy: -31.024
Dist. restrs. and SS energy: 2.097 (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: 6
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -373.136852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.136852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.457645 (E_RNA)
where:
Base-Base interactions energy: -232.683
where: short stacking energy: -99.559
Base-Backbone interact. energy: -0.834
local terms energy: -140.941141
where:
bonds (distance) C4'-P energy: -30.140
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -30.660
flat angles P-C4'-P energy: -27.864
tors. eta vs tors. theta energy: -33.006
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -332.741628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.741628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.463519 (E_RNA)
where:
Base-Base interactions energy: -208.431
where: short stacking energy: -95.555
Base-Backbone interact. energy: 0.423
local terms energy: -127.454779
where:
bonds (distance) C4'-P energy: -20.368
bonds (distance) P-C4' energy: -35.729
flat angles C4'-P-C4' energy: -29.714
flat angles P-C4'-P energy: -17.731
tors. eta vs tors. theta energy: -23.913
Dist. restrs. and SS energy: 2.722 (S_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: 329
Temperature: 1.350000
Total energy: -199.049546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.049546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.191582 (E_RNA)
where:
Base-Base interactions energy: -105.584
where: short stacking energy: -65.854
Base-Backbone interact. energy: 0.629
local terms energy: -98.236868
where:
bonds (distance) C4'-P energy: -29.854
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -21.750
flat angles P-C4'-P energy: -5.392
tors. eta vs tors. theta energy: -10.872
Dist. restrs. and SS energy: 4.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -580.979959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.979959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.097701 (E_RNA)
where:
Base-Base interactions energy: -388.695
where: short stacking energy: -178.241
Base-Backbone interact. energy: -0.579
local terms energy: -193.824133
where:
bonds (distance) C4'-P energy: -34.830
bonds (distance) P-C4' energy: -33.972
flat angles C4'-P-C4' energy: -34.852
flat angles P-C4'-P energy: -31.268
tors. eta vs tors. theta energy: -58.903
Dist. restrs. and SS energy: 2.118 (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: 5
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -560.010572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.010572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.933627 (E_RNA)
where:
Base-Base interactions energy: -375.808
where: short stacking energy: -169.147
Base-Backbone interact. energy: -0.167
local terms energy: -186.179543
where:
bonds (distance) C4'-P energy: -36.796
bonds (distance) P-C4' energy: -41.328
flat angles C4'-P-C4' energy: -32.365
flat angles P-C4'-P energy: -26.374
tors. eta vs tors. theta energy: -49.316
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -532.737305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.737305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.758359 (E_RNA)
where:
Base-Base interactions energy: -360.154
where: short stacking energy: -156.499
Base-Backbone interact. energy: -0.757
local terms energy: -174.847366
where:
bonds (distance) C4'-P energy: -34.690
bonds (distance) P-C4' energy: -31.361
flat angles C4'-P-C4' energy: -31.856
flat angles P-C4'-P energy: -28.632
tors. eta vs tors. theta energy: -48.309
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -534.412321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.412321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.195399 (E_RNA)
where:
Base-Base interactions energy: -365.635
where: short stacking energy: -164.748
Base-Backbone interact. energy: -0.135
local terms energy: -170.424857
where:
bonds (distance) C4'-P energy: -24.744
bonds (distance) P-C4' energy: -37.908
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -52.765
Dist. restrs. and SS energy: 1.783 (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: 8
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -499.113747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.113747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.600317 (E_RNA)
where:
Base-Base interactions energy: -339.353
where: short stacking energy: -147.599
Base-Backbone interact. energy: -1.776
local terms energy: -159.718057
where:
bonds (distance) C4'-P energy: -31.905
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -33.843
flat angles P-C4'-P energy: -25.312
tors. eta vs tors. theta energy: -41.429
Dist. restrs. and SS energy: 1.487 (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: 2
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -419.826282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.826282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.789799 (E_RNA)
where:
Base-Base interactions energy: -263.612
where: short stacking energy: -116.494
Base-Backbone interact. energy: -0.443
local terms energy: -158.734797
where:
bonds (distance) C4'-P energy: -32.583
bonds (distance) P-C4' energy: -37.226
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -15.275
tors. eta vs tors. theta energy: -39.682
Dist. restrs. and SS energy: 2.964 (S_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: 330
Temperature: 1.200000
Total energy: -385.519646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.519646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.522702 (E_RNA)
where:
Base-Base interactions energy: -244.983
where: short stacking energy: -114.650
Base-Backbone interact. energy: -0.379
local terms energy: -142.470410
where:
bonds (distance) C4'-P energy: -36.438
bonds (distance) P-C4' energy: -34.359
flat angles C4'-P-C4' energy: -23.650
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -26.750
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -371.682434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.682434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.520319 (E_RNA)
where:
Base-Base interactions energy: -252.690
where: short stacking energy: -103.574
Base-Backbone interact. energy: -0.627
local terms energy: -120.202778
where:
bonds (distance) C4'-P energy: -20.890
bonds (distance) P-C4' energy: -24.332
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -28.175
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -339.628288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.628288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.075704 (E_RNA)
where:
Base-Base interactions energy: -200.079
where: short stacking energy: -99.692
Base-Backbone interact. energy: -1.290
local terms energy: -140.706699
where:
bonds (distance) C4'-P energy: -32.424
bonds (distance) P-C4' energy: -32.839
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -25.628
Dist. restrs. and SS energy: 2.447 (S_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: 330
Temperature: 1.350000
Total energy: -205.142261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.142261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.614099 (E_RNA)
where:
Base-Base interactions energy: -106.995
where: short stacking energy: -57.295
Base-Backbone interact. energy: -0.866
local terms energy: -101.752977
where:
bonds (distance) C4'-P energy: -29.673
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -15.628
tors. eta vs tors. theta energy: -1.145
Dist. restrs. and SS energy: 4.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -577.704563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.704563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.427424 (E_RNA)
where:
Base-Base interactions energy: -393.490
where: short stacking energy: -172.863
Base-Backbone interact. energy: -0.023
local terms energy: -187.029527
where:
bonds (distance) C4'-P energy: -42.753
bonds (distance) P-C4' energy: -28.913
flat angles C4'-P-C4' energy: -34.910
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -55.556
Dist. restrs. and SS energy: 2.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -557.777749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.777749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.641561 (E_RNA)
where:
Base-Base interactions energy: -374.018
where: short stacking energy: -165.642
Base-Backbone interact. energy: -0.157
local terms energy: -185.465882
where:
bonds (distance) C4'-P energy: -38.455
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -35.868
flat angles P-C4'-P energy: -27.387
tors. eta vs tors. theta energy: -53.265
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -538.141728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.141728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.123441 (E_RNA)
where:
Base-Base interactions energy: -368.409
where: short stacking energy: -165.559
Base-Backbone interact. energy: -0.015
local terms energy: -171.699749
where:
bonds (distance) C4'-P energy: -26.477
bonds (distance) P-C4' energy: -30.575
flat angles C4'-P-C4' energy: -35.506
flat angles P-C4'-P energy: -26.700
tors. eta vs tors. theta energy: -52.442
Dist. restrs. and SS energy: 1.982 (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: 10
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -525.340720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.340720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.636708 (E_RNA)
where:
Base-Base interactions energy: -350.352
where: short stacking energy: -156.085
Base-Backbone interact. energy: -0.665
local terms energy: -176.619984
where:
bonds (distance) C4'-P energy: -32.967
bonds (distance) P-C4' energy: -31.863
flat angles C4'-P-C4' energy: -39.622
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -52.341
Dist. restrs. and SS energy: 2.296 (S_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: 331
Temperature: 1.100000
Total energy: -493.546933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.546933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.317827 (E_RNA)
where:
Base-Base interactions energy: -342.085
where: short stacking energy: -141.671
Base-Backbone interact. energy: 3.144
local terms energy: -158.376969
where:
bonds (distance) C4'-P energy: -21.591
bonds (distance) P-C4' energy: -32.120
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -32.231
tors. eta vs tors. theta energy: -43.556
Dist. restrs. and SS energy: 3.771 (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: 6
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -412.272352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.272352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.613236 (E_RNA)
where:
Base-Base interactions energy: -271.254
where: short stacking energy: -126.856
Base-Backbone interact. energy: -0.297
local terms energy: -144.061914
where:
bonds (distance) C4'-P energy: -28.833
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -32.492
flat angles P-C4'-P energy: -17.378
tors. eta vs tors. theta energy: -34.692
Dist. restrs. and SS energy: 3.341 (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: 2
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -407.673885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.673885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.124951 (E_RNA)
where:
Base-Base interactions energy: -267.914
where: short stacking energy: -112.564
Base-Backbone interact. energy: 1.222
local terms energy: -142.433267
where:
bonds (distance) C4'-P energy: -30.382
bonds (distance) P-C4' energy: -36.800
flat angles C4'-P-C4' energy: -26.081
flat angles P-C4'-P energy: -17.999
tors. eta vs tors. theta energy: -31.172
Dist. restrs. and SS energy: 1.451 (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: 7
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -336.580790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.580790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.220667 (E_RNA)
where:
Base-Base interactions energy: -210.331
where: short stacking energy: -103.464
Base-Backbone interact. energy: -0.466
local terms energy: -128.424372
where:
bonds (distance) C4'-P energy: -31.364
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -26.538
flat angles P-C4'-P energy: -18.394
tors. eta vs tors. theta energy: -21.413
Dist. restrs. and SS energy: 2.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -391.913086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.913086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.502087 (E_RNA)
where:
Base-Base interactions energy: -256.537
where: short stacking energy: -119.211
Base-Backbone interact. energy: 0.519
local terms energy: -137.484285
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -26.173
flat angles C4'-P-C4' energy: -26.122
flat angles P-C4'-P energy: -17.572
tors. eta vs tors. theta energy: -40.037
Dist. restrs. and SS energy: 1.589 (S_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: 331
Temperature: 1.350000
Total energy: -250.104950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.104950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.867643 (E_RNA)
where:
Base-Base interactions energy: -123.559
where: short stacking energy: -59.166
Base-Backbone interact. energy: -0.438
local terms energy: -127.871141
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -36.389
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -8.353
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 5
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -565.732803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.732803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.872301 (E_RNA)
where:
Base-Base interactions energy: -383.426
where: short stacking energy: -176.066
Base-Backbone interact. energy: -0.890
local terms energy: -183.555800
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -42.239
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -53.050
Dist. restrs. and SS energy: 2.139 (S_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: 332
Temperature: 0.950000
Total energy: -575.765106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.765106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.476371 (E_RNA)
where:
Base-Base interactions energy: -405.479
where: short stacking energy: -174.981
Base-Backbone interact. energy: -0.166
local terms energy: -172.831051
where:
bonds (distance) C4'-P energy: -32.510
bonds (distance) P-C4' energy: -28.053
flat angles C4'-P-C4' energy: -39.491
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -53.919
Dist. restrs. and SS energy: 2.711 (S_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: 332
Temperature: 1.000000
Total energy: -535.293516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.293516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.737389 (E_RNA)
where:
Base-Base interactions energy: -360.428
where: short stacking energy: -162.205
Base-Backbone interact. energy: -0.015
local terms energy: -178.293836
where:
bonds (distance) C4'-P energy: -31.159
bonds (distance) P-C4' energy: -31.296
flat angles C4'-P-C4' energy: -35.396
flat angles P-C4'-P energy: -28.842
tors. eta vs tors. theta energy: -51.601
Dist. restrs. and SS energy: 3.444 (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: 10
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -512.980544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.980544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.168999 (E_RNA)
where:
Base-Base interactions energy: -355.379
where: short stacking energy: -157.104
Base-Backbone interact. energy: -0.084
local terms energy: -160.706316
where:
bonds (distance) C4'-P energy: -29.768
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -32.226
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -48.009
Dist. restrs. and SS energy: 3.188 (S_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: 332
Temperature: 1.100000
Total energy: -478.750138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.750138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.991934 (E_RNA)
where:
Base-Base interactions energy: -337.094
where: short stacking energy: -144.003
Base-Backbone interact. energy: -1.882
local terms energy: -142.015914
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -23.395
flat angles C4'-P-C4' energy: -32.684
flat angles P-C4'-P energy: -23.031
tors. eta vs tors. theta energy: -36.223
Dist. restrs. and SS energy: 2.242 (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: 6
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -417.962649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.962649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.599876 (E_RNA)
where:
Base-Base interactions energy: -267.972
where: short stacking energy: -123.062
Base-Backbone interact. energy: -0.609
local terms energy: -152.018871
where:
bonds (distance) C4'-P energy: -35.192
bonds (distance) P-C4' energy: -27.661
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -19.161
tors. eta vs tors. theta energy: -39.129
Dist. restrs. and SS energy: 2.637 (S_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: 332
Temperature: 1.200000
Total energy: -422.679653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.679653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.360608 (E_RNA)
where:
Base-Base interactions energy: -280.928
where: short stacking energy: -132.039
Base-Backbone interact. energy: -0.734
local terms energy: -143.698476
where:
bonds (distance) C4'-P energy: -32.130
bonds (distance) P-C4' energy: -24.473
flat angles C4'-P-C4' energy: -32.139
flat angles P-C4'-P energy: -17.368
tors. eta vs tors. theta energy: -37.588
Dist. restrs. and SS energy: 2.681 (S_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: 332
Temperature: 1.250000
Total energy: -365.532679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.532679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.464588 (E_RNA)
where:
Base-Base interactions energy: -233.154
where: short stacking energy: -95.775
Base-Backbone interact. energy: -0.108
local terms energy: -134.202720
where:
bonds (distance) C4'-P energy: -31.916
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -20.033
tors. eta vs tors. theta energy: -19.305
Dist. restrs. and SS energy: 1.932 (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: 3
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -367.792695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.792695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.013375 (E_RNA)
where:
Base-Base interactions energy: -251.088
where: short stacking energy: -110.745
Base-Backbone interact. energy: -0.191
local terms energy: -119.094287
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -25.715
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -8.450
tors. eta vs tors. theta energy: -31.436
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -270.766735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.766735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.354769 (E_RNA)
where:
Base-Base interactions energy: -162.984
where: short stacking energy: -74.519
Base-Backbone interact. energy: -0.532
local terms energy: -108.838831
where:
bonds (distance) C4'-P energy: -28.033
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -22.762
flat angles P-C4'-P energy: -16.246
tors. eta vs tors. theta energy: -11.577
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 5
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -567.153317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.153317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.208161 (E_RNA)
where:
Base-Base interactions energy: -384.337
where: short stacking energy: -173.027
Base-Backbone interact. energy: -0.676
local terms energy: -184.194885
where:
bonds (distance) C4'-P energy: -34.475
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -40.607
flat angles P-C4'-P energy: -26.549
tors. eta vs tors. theta energy: -53.719
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -577.573796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.573796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.137959 (E_RNA)
where:
Base-Base interactions energy: -394.349
where: short stacking energy: -178.045
Base-Backbone interact. energy: -0.399
local terms energy: -185.389459
where:
bonds (distance) C4'-P energy: -34.809
bonds (distance) P-C4' energy: -38.026
flat angles C4'-P-C4' energy: -34.195
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -59.485
Dist. restrs. and SS energy: 2.564 (S_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: 333
Temperature: 1.000000
Total energy: -525.611908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.611908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.050852 (E_RNA)
where:
Base-Base interactions energy: -347.531
where: short stacking energy: -157.749
Base-Backbone interact. energy: -0.845
local terms energy: -179.674370
where:
bonds (distance) C4'-P energy: -35.218
bonds (distance) P-C4' energy: -34.918
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -50.425
Dist. restrs. and SS energy: 2.439 (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: 10
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -508.039854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.039854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.680606 (E_RNA)
where:
Base-Base interactions energy: -343.328
where: short stacking energy: -160.690
Base-Backbone interact. energy: 0.515
local terms energy: -167.868433
where:
bonds (distance) C4'-P energy: -33.235
bonds (distance) P-C4' energy: -27.077
flat angles C4'-P-C4' energy: -32.128
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -51.628
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -466.071756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.071756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.329597 (E_RNA)
where:
Base-Base interactions energy: -307.348
where: short stacking energy: -136.898
Base-Backbone interact. energy: -0.026
local terms energy: -159.955058
where:
bonds (distance) C4'-P energy: -32.468
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -36.527
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -42.296
Dist. restrs. and SS energy: 1.258 (S_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: 333
Temperature: 1.150000
Total energy: -444.508903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.508903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.715148 (E_RNA)
where:
Base-Base interactions energy: -299.216
where: short stacking energy: -143.445
Base-Backbone interact. energy: -0.980
local terms energy: -146.519128
where:
bonds (distance) C4'-P energy: -23.099
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -34.908
flat angles P-C4'-P energy: -17.718
tors. eta vs tors. theta energy: -40.739
Dist. restrs. and SS energy: 2.206 (S_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: 333
Temperature: 1.200000
Total energy: -394.067125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.067125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.550268 (E_RNA)
where:
Base-Base interactions energy: -275.003
where: short stacking energy: -135.830
Base-Backbone interact. energy: -0.677
local terms energy: -119.870039
where:
bonds (distance) C4'-P energy: -17.589
bonds (distance) P-C4' energy: -14.106
flat angles C4'-P-C4' energy: -36.901
flat angles P-C4'-P energy: -18.477
tors. eta vs tors. theta energy: -32.796
Dist. restrs. and SS energy: 1.483 (S_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: 333
Temperature: 1.250000
Total energy: -360.707319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.707319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.202632 (E_RNA)
where:
Base-Base interactions energy: -223.881
where: short stacking energy: -113.273
Base-Backbone interact. energy: 0.190
local terms energy: -140.511653
where:
bonds (distance) C4'-P energy: -27.350
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -20.450
tors. eta vs tors. theta energy: -34.143
Dist. restrs. and SS energy: 3.495 (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: 7
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -303.354326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.354326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.370820 (E_RNA)
where:
Base-Base interactions energy: -183.747
where: short stacking energy: -88.647
Base-Backbone interact. energy: 1.183
local terms energy: -122.807649
where:
bonds (distance) C4'-P energy: -25.983
bonds (distance) P-C4' energy: -30.555
flat angles C4'-P-C4' energy: -28.310
flat angles P-C4'-P energy: -17.723
tors. eta vs tors. theta energy: -20.236
Dist. restrs. and SS energy: 2.016 (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: 4
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -290.767422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.767422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.088608 (E_RNA)
where:
Base-Base interactions energy: -174.183
where: short stacking energy: -85.474
Base-Backbone interact. energy: 0.000
local terms energy: -117.905690
where:
bonds (distance) C4'-P energy: -33.130
bonds (distance) P-C4' energy: -25.762
flat angles C4'-P-C4' energy: -28.363
flat angles P-C4'-P energy: -13.282
tors. eta vs tors. theta energy: -17.370
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -585.616195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.616195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.550627 (E_RNA)
where:
Base-Base interactions energy: -394.867
where: short stacking energy: -183.343
Base-Backbone interact. energy: -0.362
local terms energy: -194.706821
where:
bonds (distance) C4'-P energy: -33.497
bonds (distance) P-C4' energy: -40.152
flat angles C4'-P-C4' energy: -35.301
flat angles P-C4'-P energy: -28.481
tors. eta vs tors. theta energy: -57.276
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -555.938662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.938662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.481377 (E_RNA)
where:
Base-Base interactions energy: -375.357
where: short stacking energy: -169.729
Base-Backbone interact. energy: -0.311
local terms energy: -182.813647
where:
bonds (distance) C4'-P energy: -32.589
bonds (distance) P-C4' energy: -31.841
flat angles C4'-P-C4' energy: -36.888
flat angles P-C4'-P energy: -29.759
tors. eta vs tors. theta energy: -51.736
Dist. restrs. and SS energy: 2.543 (S_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: 334
Temperature: 1.000000
Total energy: -519.035071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.035071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.882805 (E_RNA)
where:
Base-Base interactions energy: -360.254
where: short stacking energy: -150.246
Base-Backbone interact. energy: -0.216
local terms energy: -160.412699
where:
bonds (distance) C4'-P energy: -22.403
bonds (distance) P-C4' energy: -34.967
flat angles C4'-P-C4' energy: -31.127
flat angles P-C4'-P energy: -26.883
tors. eta vs tors. theta energy: -45.033
Dist. restrs. and SS energy: 1.848 (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: 10
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -496.589218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.589218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.962338 (E_RNA)
where:
Base-Base interactions energy: -333.657
where: short stacking energy: -153.382
Base-Backbone interact. energy: -0.026
local terms energy: -165.279187
where:
bonds (distance) C4'-P energy: -35.472
bonds (distance) P-C4' energy: -32.410
flat angles C4'-P-C4' energy: -26.673
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -44.477
Dist. restrs. and SS energy: 2.373 (S_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: 334
Temperature: 1.100000
Total energy: -462.066358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.066358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.263025 (E_RNA)
where:
Base-Base interactions energy: -296.308
where: short stacking energy: -128.211
Base-Backbone interact. energy: -0.206
local terms energy: -168.427316
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -33.513
flat angles C4'-P-C4' energy: -35.119
flat angles P-C4'-P energy: -33.061
tors. eta vs tors. theta energy: -37.459
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -440.049587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.049587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.190645 (E_RNA)
where:
Base-Base interactions energy: -284.888
where: short stacking energy: -130.577
Base-Backbone interact. energy: -0.103
local terms energy: -157.200329
where:
bonds (distance) C4'-P energy: -27.350
bonds (distance) P-C4' energy: -37.164
flat angles C4'-P-C4' energy: -32.460
flat angles P-C4'-P energy: -23.131
tors. eta vs tors. theta energy: -37.096
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -367.096970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.096970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.323626 (E_RNA)
where:
Base-Base interactions energy: -238.297
where: short stacking energy: -98.354
Base-Backbone interact. energy: -0.343
local terms energy: -130.683102
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -33.729
flat angles C4'-P-C4' energy: -22.742
flat angles P-C4'-P energy: -21.694
tors. eta vs tors. theta energy: -25.558
Dist. restrs. and SS energy: 2.227 (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: 6
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -415.814779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.814779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.382048 (E_RNA)
where:
Base-Base interactions energy: -263.046
where: short stacking energy: -117.873
Base-Backbone interact. energy: -0.254
local terms energy: -154.082110
where:
bonds (distance) C4'-P energy: -36.573
bonds (distance) P-C4' energy: -31.508
flat angles C4'-P-C4' energy: -31.203
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -33.868
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -294.783799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.783799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.936439 (E_RNA)
where:
Base-Base interactions energy: -182.013
where: short stacking energy: -88.557
Base-Backbone interact. energy: -0.577
local terms energy: -114.579362
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -26.536
flat angles C4'-P-C4' energy: -24.833
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -15.211
Dist. restrs. and SS energy: 2.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -271.641282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.641282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.257887 (E_RNA)
where:
Base-Base interactions energy: -171.339
where: short stacking energy: -90.139
Base-Backbone interact. energy: -0.384
local terms energy: -102.535074
where:
bonds (distance) C4'-P energy: -15.120
bonds (distance) P-C4' energy: -32.280
flat angles C4'-P-C4' energy: -23.435
flat angles P-C4'-P energy: -10.575
tors. eta vs tors. theta energy: -21.124
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -591.865426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.865426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.018053 (E_RNA)
where:
Base-Base interactions energy: -401.244
where: short stacking energy: -177.099
Base-Backbone interact. energy: -0.022
local terms energy: -192.751472
where:
bonds (distance) C4'-P energy: -34.859
bonds (distance) P-C4' energy: -35.498
flat angles C4'-P-C4' energy: -39.541
flat angles P-C4'-P energy: -25.921
tors. eta vs tors. theta energy: -56.932
Dist. restrs. and SS energy: 2.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -547.975847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.975847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.097066 (E_RNA)
where:
Base-Base interactions energy: -372.003
where: short stacking energy: -160.569
Base-Backbone interact. energy: -0.083
local terms energy: -178.010651
where:
bonds (distance) C4'-P energy: -32.488
bonds (distance) P-C4' energy: -35.364
flat angles C4'-P-C4' energy: -39.123
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -47.244
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -531.439613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.439613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.624577 (E_RNA)
where:
Base-Base interactions energy: -354.193
where: short stacking energy: -153.395
Base-Backbone interact. energy: -0.631
local terms energy: -178.800873
where:
bonds (distance) C4'-P energy: -33.710
bonds (distance) P-C4' energy: -37.669
flat angles C4'-P-C4' energy: -30.559
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -54.973
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -507.051360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.051360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.762069 (E_RNA)
where:
Base-Base interactions energy: -351.298
where: short stacking energy: -150.716
Base-Backbone interact. energy: -0.155
local terms energy: -157.309314
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -38.562
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -44.224
Dist. restrs. and SS energy: 1.711 (S_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: 335
Temperature: 1.100000
Total energy: -516.620431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.620431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.854659 (E_RNA)
where:
Base-Base interactions energy: -351.563
where: short stacking energy: -152.116
Base-Backbone interact. energy: -0.126
local terms energy: -168.287783
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -30.783
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -28.294
tors. eta vs tors. theta energy: -54.118
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -401.483611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.483611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.561900 (E_RNA)
where:
Base-Base interactions energy: -247.761
where: short stacking energy: -127.149
Base-Backbone interact. energy: -0.546
local terms energy: -155.255276
where:
bonds (distance) C4'-P energy: -30.488
bonds (distance) P-C4' energy: -32.613
flat angles C4'-P-C4' energy: -32.478
flat angles P-C4'-P energy: -23.870
tors. eta vs tors. theta energy: -35.807
Dist. restrs. and SS energy: 2.078 (S_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: 335
Temperature: 1.200000
Total energy: -421.354721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.354721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.063634 (E_RNA)
where:
Base-Base interactions energy: -273.761
where: short stacking energy: -129.829
Base-Backbone interact. energy: -0.983
local terms energy: -149.320152
where:
bonds (distance) C4'-P energy: -30.720
bonds (distance) P-C4' energy: -33.438
flat angles C4'-P-C4' energy: -27.543
flat angles P-C4'-P energy: -20.056
tors. eta vs tors. theta energy: -37.564
Dist. restrs. and SS energy: 2.709 (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: 6
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -410.189365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.189365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.421690 (E_RNA)
where:
Base-Base interactions energy: -275.649
where: short stacking energy: -118.236
Base-Backbone interact. energy: -0.161
local terms energy: -136.611376
where:
bonds (distance) C4'-P energy: -30.993
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -27.744
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -32.090
Dist. restrs. and SS energy: 2.232 (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: 7
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -295.747476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.747476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.739226 (E_RNA)
where:
Base-Base interactions energy: -173.443
where: short stacking energy: -80.801
Base-Backbone interact. energy: -0.295
local terms energy: -124.328287
where:
bonds (distance) C4'-P energy: -29.042
bonds (distance) P-C4' energy: -35.537
flat angles C4'-P-C4' energy: -22.977
flat angles P-C4'-P energy: -19.920
tors. eta vs tors. theta energy: -16.851
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -289.548841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.548841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.002347 (E_RNA)
where:
Base-Base interactions energy: -184.027
where: short stacking energy: -90.181
Base-Backbone interact. energy: 1.214
local terms energy: -109.189549
where:
bonds (distance) C4'-P energy: -20.239
bonds (distance) P-C4' energy: -23.201
flat angles C4'-P-C4' energy: -27.364
flat angles P-C4'-P energy: -16.716
tors. eta vs tors. theta energy: -21.670
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -574.836369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.836369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.444963 (E_RNA)
where:
Base-Base interactions energy: -392.069
where: short stacking energy: -170.452
Base-Backbone interact. energy: -0.965
local terms energy: -184.632895
where:
bonds (distance) C4'-P energy: -35.215
bonds (distance) P-C4' energy: -32.774
flat angles C4'-P-C4' energy: -36.618
flat angles P-C4'-P energy: -23.498
tors. eta vs tors. theta energy: -56.528
Dist. restrs. and SS energy: 2.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -548.455378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.455378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.121958 (E_RNA)
where:
Base-Base interactions energy: -381.099
where: short stacking energy: -166.660
Base-Backbone interact. energy: -0.078
local terms energy: -170.612576
where:
bonds (distance) C4'-P energy: -27.591
bonds (distance) P-C4' energy: -30.337
flat angles C4'-P-C4' energy: -41.340
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -48.669
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -528.049669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.049669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.999660 (E_RNA)
where:
Base-Base interactions energy: -365.449
where: short stacking energy: -152.037
Base-Backbone interact. energy: -1.741
local terms energy: -162.810314
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -32.261
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -50.149
Dist. restrs. and SS energy: 1.950 (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: 8
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -508.751441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.751441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.940288 (E_RNA)
where:
Base-Base interactions energy: -341.364
where: short stacking energy: -150.799
Base-Backbone interact. energy: -0.045
local terms energy: -169.532175
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -36.921
flat angles C4'-P-C4' energy: -38.956
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -44.332
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -488.432580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.432580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.316260 (E_RNA)
where:
Base-Base interactions energy: -333.885
where: short stacking energy: -144.618
Base-Backbone interact. energy: -0.380
local terms energy: -156.051138
where:
bonds (distance) C4'-P energy: -31.059
bonds (distance) P-C4' energy: -29.863
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -44.505
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -404.015331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.015331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.783639 (E_RNA)
where:
Base-Base interactions energy: -246.163
where: short stacking energy: -101.694
Base-Backbone interact. energy: -0.437
local terms energy: -159.183061
where:
bonds (distance) C4'-P energy: -36.266
bonds (distance) P-C4' energy: -33.914
flat angles C4'-P-C4' energy: -32.012
flat angles P-C4'-P energy: -28.120
tors. eta vs tors. theta energy: -28.871
Dist. restrs. and SS energy: 1.768 (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: 2
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -414.010171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.010171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.297427 (E_RNA)
where:
Base-Base interactions energy: -278.676
where: short stacking energy: -120.938
Base-Backbone interact. energy: -0.307
local terms energy: -136.314882
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -31.196
flat angles C4'-P-C4' energy: -28.314
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -32.296
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -390.409507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.409507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.320721 (E_RNA)
where:
Base-Base interactions energy: -252.856
where: short stacking energy: -114.605
Base-Backbone interact. energy: -0.722
local terms energy: -139.742365
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -35.729
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -19.380
tors. eta vs tors. theta energy: -33.589
Dist. restrs. and SS energy: 2.911 (S_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: 336
Temperature: 1.300000
Total energy: -317.050152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.050152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.158701 (E_RNA)
where:
Base-Base interactions energy: -214.234
where: short stacking energy: -91.259
Base-Backbone interact. energy: -0.815
local terms energy: -105.109664
where:
bonds (distance) C4'-P energy: -14.752
bonds (distance) P-C4' energy: -31.446
flat angles C4'-P-C4' energy: -23.276
flat angles P-C4'-P energy: -19.317
tors. eta vs tors. theta energy: -16.319
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -292.669912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.669912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.468862 (E_RNA)
where:
Base-Base interactions energy: -170.887
where: short stacking energy: -93.893
Base-Backbone interact. energy: -0.091
local terms energy: -125.490917
where:
bonds (distance) C4'-P energy: -31.386
bonds (distance) P-C4' energy: -24.047
flat angles C4'-P-C4' energy: -29.470
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -22.802
Dist. restrs. and SS energy: 3.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -571.535706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.535706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.470106 (E_RNA)
where:
Base-Base interactions energy: -388.571
where: short stacking energy: -171.471
Base-Backbone interact. energy: 0.776
local terms energy: -186.120836
where:
bonds (distance) C4'-P energy: -38.710
bonds (distance) P-C4' energy: -34.551
flat angles C4'-P-C4' energy: -35.568
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -53.389
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -548.643455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.643455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.287668 (E_RNA)
where:
Base-Base interactions energy: -372.674
where: short stacking energy: -171.937
Base-Backbone interact. energy: -0.270
local terms energy: -178.344051
where:
bonds (distance) C4'-P energy: -32.769
bonds (distance) P-C4' energy: -38.808
flat angles C4'-P-C4' energy: -32.040
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -49.317
Dist. restrs. and SS energy: 2.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -527.101217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.101217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.494337 (E_RNA)
where:
Base-Base interactions energy: -352.993
where: short stacking energy: -150.615
Base-Backbone interact. energy: -0.374
local terms energy: -176.937019
where:
bonds (distance) C4'-P energy: -29.059
bonds (distance) P-C4' energy: -36.780
flat angles C4'-P-C4' energy: -40.616
flat angles P-C4'-P energy: -27.268
tors. eta vs tors. theta energy: -43.214
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -498.645382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.645382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.219910 (E_RNA)
where:
Base-Base interactions energy: -335.555
where: short stacking energy: -144.558
Base-Backbone interact. energy: -0.812
local terms energy: -164.852832
where:
bonds (distance) C4'-P energy: -25.802
bonds (distance) P-C4' energy: -34.161
flat angles C4'-P-C4' energy: -37.489
flat angles P-C4'-P energy: -26.376
tors. eta vs tors. theta energy: -41.025
Dist. restrs. and SS energy: 2.575 (S_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: 337
Temperature: 1.100000
Total energy: -506.158796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.158796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.120914 (E_RNA)
where:
Base-Base interactions energy: -346.589
where: short stacking energy: -151.851
Base-Backbone interact. energy: 1.105
local terms energy: -162.636833
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -36.953
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -44.045
Dist. restrs. and SS energy: 1.962 (S_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: 337
Temperature: 1.150000
Total energy: -437.925918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.925918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.181111 (E_RNA)
where:
Base-Base interactions energy: -292.176
where: short stacking energy: -126.404
Base-Backbone interact. energy: 0.905
local terms energy: -148.910668
where:
bonds (distance) C4'-P energy: -35.856
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -25.121
tors. eta vs tors. theta energy: -32.357
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -388.713258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.713258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.930399 (E_RNA)
where:
Base-Base interactions energy: -257.120
where: short stacking energy: -104.571
Base-Backbone interact. energy: -0.274
local terms energy: -133.536496
where:
bonds (distance) C4'-P energy: -24.841
bonds (distance) P-C4' energy: -36.363
flat angles C4'-P-C4' energy: -33.018
flat angles P-C4'-P energy: -10.329
tors. eta vs tors. theta energy: -28.985
Dist. restrs. and SS energy: 2.217 (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: 4
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -378.686519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.686519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.672517 (E_RNA)
where:
Base-Base interactions energy: -244.005
where: short stacking energy: -102.351
Base-Backbone interact. energy: -0.724
local terms energy: -136.943550
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -32.207
flat angles C4'-P-C4' energy: -33.006
flat angles P-C4'-P energy: -17.243
tors. eta vs tors. theta energy: -26.756
Dist. restrs. and SS energy: 2.986 (S_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: 337
Temperature: 1.300000
Total energy: -387.313991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.313991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.768307 (E_RNA)
where:
Base-Base interactions energy: -259.300
where: short stacking energy: -108.976
Base-Backbone interact. energy: -1.109
local terms energy: -129.358925
where:
bonds (distance) C4'-P energy: -21.437
bonds (distance) P-C4' energy: -29.922
flat angles C4'-P-C4' energy: -27.476
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -25.369
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -305.487846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.487846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.254736 (E_RNA)
where:
Base-Base interactions energy: -188.946
where: short stacking energy: -85.047
Base-Backbone interact. energy: -1.077
local terms energy: -118.231600
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -24.300
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -10.368
tors. eta vs tors. theta energy: -22.716
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -579.729427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.729427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.060528 (E_RNA)
where:
Base-Base interactions energy: -392.138
where: short stacking energy: -174.654
Base-Backbone interact. energy: -0.195
local terms energy: -189.156490
where:
bonds (distance) C4'-P energy: -34.546
bonds (distance) P-C4' energy: -38.964
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -25.771
tors. eta vs tors. theta energy: -56.891
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -531.742370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.742370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.613081 (E_RNA)
where:
Base-Base interactions energy: -362.506
where: short stacking energy: -153.755
Base-Backbone interact. energy: 1.037
local terms energy: -173.143790
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -30.378
flat angles C4'-P-C4' energy: -39.568
flat angles P-C4'-P energy: -28.649
tors. eta vs tors. theta energy: -48.388
Dist. restrs. and SS energy: 2.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -529.987325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.987325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.936883 (E_RNA)
where:
Base-Base interactions energy: -365.504
where: short stacking energy: -160.448
Base-Backbone interact. energy: 0.463
local terms energy: -166.895430
where:
bonds (distance) C4'-P energy: -30.188
bonds (distance) P-C4' energy: -34.293
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -46.826
Dist. restrs. and SS energy: 1.950 (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: 10
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -521.927156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.927156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.549575 (E_RNA)
where:
Base-Base interactions energy: -361.907
where: short stacking energy: -155.062
Base-Backbone interact. energy: -0.338
local terms energy: -161.304904
where:
bonds (distance) C4'-P energy: -28.777
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -34.329
flat angles P-C4'-P energy: -26.129
tors. eta vs tors. theta energy: -44.437
Dist. restrs. and SS energy: 1.622 (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: 8
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -509.166694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.166694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.452385 (E_RNA)
where:
Base-Base interactions energy: -350.727
where: short stacking energy: -146.581
Base-Backbone interact. energy: -0.231
local terms energy: -159.494563
where:
bonds (distance) C4'-P energy: -19.121
bonds (distance) P-C4' energy: -33.283
flat angles C4'-P-C4' energy: -37.385
flat angles P-C4'-P energy: -19.857
tors. eta vs tors. theta energy: -49.849
Dist. restrs. and SS energy: 1.286 (S_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: 338
Temperature: 1.150000
Total energy: -446.724027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.724027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.734274 (E_RNA)
where:
Base-Base interactions energy: -284.048
where: short stacking energy: -129.669
Base-Backbone interact. energy: -0.778
local terms energy: -164.908480
where:
bonds (distance) C4'-P energy: -33.049
bonds (distance) P-C4' energy: -26.015
flat angles C4'-P-C4' energy: -38.247
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -43.852
Dist. restrs. and SS energy: 3.010 (S_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: 338
Temperature: 1.200000
Total energy: -403.732139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.732139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.666322 (E_RNA)
where:
Base-Base interactions energy: -257.240
where: short stacking energy: -125.272
Base-Backbone interact. energy: -0.092
local terms energy: -149.334099
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -32.562
flat angles P-C4'-P energy: -28.152
tors. eta vs tors. theta energy: -33.558
Dist. restrs. and SS energy: 2.934 (S_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: 338
Temperature: 1.250000
Total energy: -401.817190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.817190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.539562 (E_RNA)
where:
Base-Base interactions energy: -259.562
where: short stacking energy: -112.977
Base-Backbone interact. energy: -1.254
local terms energy: -142.877164
where:
bonds (distance) C4'-P energy: -23.652
bonds (distance) P-C4' energy: -35.002
flat angles C4'-P-C4' energy: -31.624
flat angles P-C4'-P energy: -18.805
tors. eta vs tors. theta energy: -33.795
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -380.457106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.457106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.991969 (E_RNA)
where:
Base-Base interactions energy: -252.819
where: short stacking energy: -112.266
Base-Backbone interact. energy: -0.505
local terms energy: -131.366245
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -25.647
flat angles C4'-P-C4' energy: -21.735
flat angles P-C4'-P energy: -23.850
tors. eta vs tors. theta energy: -30.932
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -302.263439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.263439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.477364 (E_RNA)
where:
Base-Base interactions energy: -174.026
where: short stacking energy: -77.302
Base-Backbone interact. energy: -1.982
local terms energy: -128.469045
where:
bonds (distance) C4'-P energy: -33.214
bonds (distance) P-C4' energy: -24.611
flat angles C4'-P-C4' energy: -30.395
flat angles P-C4'-P energy: -20.205
tors. eta vs tors. theta energy: -20.045
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -577.916024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.916024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.882620 (E_RNA)
where:
Base-Base interactions energy: -407.145
where: short stacking energy: -181.857
Base-Backbone interact. energy: 0.085
local terms energy: -172.897232
where:
bonds (distance) C4'-P energy: -32.423
bonds (distance) P-C4' energy: -32.308
flat angles C4'-P-C4' energy: -34.827
flat angles P-C4'-P energy: -18.634
tors. eta vs tors. theta energy: -54.706
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -549.227049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.227049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.008076 (E_RNA)
where:
Base-Base interactions energy: -373.751
where: short stacking energy: -162.539
Base-Backbone interact. energy: 0.700
local terms energy: -177.957091
where:
bonds (distance) C4'-P energy: -33.172
bonds (distance) P-C4' energy: -33.539
flat angles C4'-P-C4' energy: -34.137
flat angles P-C4'-P energy: -26.874
tors. eta vs tors. theta energy: -50.235
Dist. restrs. and SS energy: 1.781 (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: 9
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -525.177994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.177994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.236653 (E_RNA)
where:
Base-Base interactions energy: -356.783
where: short stacking energy: -155.435
Base-Backbone interact. energy: -0.510
local terms energy: -170.942887
where:
bonds (distance) C4'-P energy: -33.384
bonds (distance) P-C4' energy: -30.260
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -49.624
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -502.666547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.666547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.187066 (E_RNA)
where:
Base-Base interactions energy: -343.136
where: short stacking energy: -139.495
Base-Backbone interact. energy: -0.903
local terms energy: -161.148337
where:
bonds (distance) C4'-P energy: -25.094
bonds (distance) P-C4' energy: -33.210
flat angles C4'-P-C4' energy: -36.127
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -44.015
Dist. restrs. and SS energy: 2.521 (S_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: 339
Temperature: 1.100000
Total energy: -496.310603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.310603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.680194 (E_RNA)
where:
Base-Base interactions energy: -335.636
where: short stacking energy: -147.264
Base-Backbone interact. energy: 1.295
local terms energy: -163.339368
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -37.751
flat angles C4'-P-C4' energy: -28.460
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -45.810
Dist. restrs. and SS energy: 1.370 (S_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: 339
Temperature: 1.150000
Total energy: -454.498124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.498124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.982002 (E_RNA)
where:
Base-Base interactions energy: -299.895
where: short stacking energy: -130.388
Base-Backbone interact. energy: -0.335
local terms energy: -156.756677
where:
bonds (distance) C4'-P energy: -28.418
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -35.154
flat angles P-C4'-P energy: -18.822
tors. eta vs tors. theta energy: -43.061
Dist. restrs. and SS energy: 1.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -377.509164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.509164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.969827 (E_RNA)
where:
Base-Base interactions energy: -234.300
where: short stacking energy: -114.896
Base-Backbone interact. energy: -0.413
local terms energy: -145.256271
where:
bonds (distance) C4'-P energy: -21.223
bonds (distance) P-C4' energy: -37.922
flat angles C4'-P-C4' energy: -35.244
flat angles P-C4'-P energy: -22.303
tors. eta vs tors. theta energy: -28.563
Dist. restrs. and SS energy: 2.461 (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: 6
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -398.223095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.223095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.721910 (E_RNA)
where:
Base-Base interactions energy: -259.517
where: short stacking energy: -114.617
Base-Backbone interact. energy: -0.669
local terms energy: -140.536133
where:
bonds (distance) C4'-P energy: -25.172
bonds (distance) P-C4' energy: -34.154
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -16.365
tors. eta vs tors. theta energy: -32.475
Dist. restrs. and SS energy: 2.499 (S_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: 339
Temperature: 1.300000
Total energy: -382.504359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.504359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.164609 (E_RNA)
where:
Base-Base interactions energy: -261.864
where: short stacking energy: -125.995
Base-Backbone interact. energy: 1.658
local terms energy: -126.958003
where:
bonds (distance) C4'-P energy: -26.324
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -27.124
flat angles P-C4'-P energy: -18.792
tors. eta vs tors. theta energy: -26.441
Dist. restrs. and SS energy: 4.660 (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: 7
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -286.013680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.013680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.679098 (E_RNA)
where:
Base-Base interactions energy: -181.931
where: short stacking energy: -83.031
Base-Backbone interact. energy: -0.294
local terms energy: -106.453167
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -24.936
flat angles C4'-P-C4' energy: -18.974
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -20.761
Dist. restrs. and SS energy: 2.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -591.346076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.346076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.472599 (E_RNA)
where:
Base-Base interactions energy: -391.179
where: short stacking energy: -174.456
Base-Backbone interact. energy: -0.029
local terms energy: -202.506001
where:
bonds (distance) C4'-P energy: -35.671
bonds (distance) P-C4' energy: -40.262
flat angles C4'-P-C4' energy: -38.936
flat angles P-C4'-P energy: -28.930
tors. eta vs tors. theta energy: -58.707
Dist. restrs. and SS energy: 2.127 (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: 5
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -543.845458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.845458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.506188 (E_RNA)
where:
Base-Base interactions energy: -372.233
where: short stacking energy: -155.577
Base-Backbone interact. energy: -0.091
local terms energy: -173.181944
where:
bonds (distance) C4'-P energy: -33.978
bonds (distance) P-C4' energy: -35.137
flat angles C4'-P-C4' energy: -37.578
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -46.218
Dist. restrs. and SS energy: 1.661 (S_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: 340
Temperature: 1.000000
Total energy: -521.802024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.802024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.202848 (E_RNA)
where:
Base-Base interactions energy: -358.485
where: short stacking energy: -151.126
Base-Backbone interact. energy: -0.581
local terms energy: -166.136465
where:
bonds (distance) C4'-P energy: -32.111
bonds (distance) P-C4' energy: -31.262
flat angles C4'-P-C4' energy: -35.192
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -44.646
Dist. restrs. and SS energy: 3.401 (S_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: 340
Temperature: 1.050000
Total energy: -516.580208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.580208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.731262 (E_RNA)
where:
Base-Base interactions energy: -355.692
where: short stacking energy: -146.006
Base-Backbone interact. energy: -0.101
local terms energy: -162.938707
where:
bonds (distance) C4'-P energy: -33.969
bonds (distance) P-C4' energy: -26.270
flat angles C4'-P-C4' energy: -36.843
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -44.148
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -514.358378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.358378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.350268 (E_RNA)
where:
Base-Base interactions energy: -354.484
where: short stacking energy: -157.074
Base-Backbone interact. energy: 0.530
local terms energy: -162.395813
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -32.490
flat angles C4'-P-C4' energy: -33.831
flat angles P-C4'-P energy: -18.660
tors. eta vs tors. theta energy: -50.811
Dist. restrs. and SS energy: 1.992 (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: 340
Temperature: 1.150000
Total energy: -469.751992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.751992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.137880 (E_RNA)
where:
Base-Base interactions energy: -307.906
where: short stacking energy: -139.909
Base-Backbone interact. energy: 0.260
local terms energy: -164.491754
where:
bonds (distance) C4'-P energy: -29.326
bonds (distance) P-C4' energy: -36.078
flat angles C4'-P-C4' energy: -32.772
flat angles P-C4'-P energy: -23.403
tors. eta vs tors. theta energy: -42.913
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -363.958759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.958759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.077421 (E_RNA)
where:
Base-Base interactions energy: -227.606
where: short stacking energy: -110.962
Base-Backbone interact. energy: -0.688
local terms energy: -137.783301
where:
bonds (distance) C4'-P energy: -29.692
bonds (distance) P-C4' energy: -26.840
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -29.496
Dist. restrs. and SS energy: 2.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -384.571812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.571812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.441715 (E_RNA)
where:
Base-Base interactions energy: -241.474
where: short stacking energy: -106.340
Base-Backbone interact. energy: 0.022
local terms energy: -144.989771
where:
bonds (distance) C4'-P energy: -24.010
bonds (distance) P-C4' energy: -36.748
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -30.227
Dist. restrs. and SS energy: 1.870 (S_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: 340
Temperature: 1.300000
Total energy: -377.568624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.568624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.216689 (E_RNA)
where:
Base-Base interactions energy: -247.314
where: short stacking energy: -105.752
Base-Backbone interact. energy: -0.378
local terms energy: -132.524098
where:
bonds (distance) C4'-P energy: -30.447
bonds (distance) P-C4' energy: -27.457
flat angles C4'-P-C4' energy: -28.833
flat angles P-C4'-P energy: -17.544
tors. eta vs tors. theta energy: -28.242
Dist. restrs. and SS energy: 2.648 (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: 7
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -286.208559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.208559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.764827 (E_RNA)
where:
Base-Base interactions energy: -174.246
where: short stacking energy: -83.876
Base-Backbone interact. energy: 0.269
local terms energy: -114.788089
where:
bonds (distance) C4'-P energy: -28.208
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -23.729
flat angles P-C4'-P energy: -19.917
tors. eta vs tors. theta energy: -16.706
Dist. restrs. and SS energy: 2.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -580.728204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.728204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.716083 (E_RNA)
where:
Base-Base interactions energy: -398.565
where: short stacking energy: -175.320
Base-Backbone interact. energy: -0.518
local terms energy: -184.623933
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -42.503
flat angles C4'-P-C4' energy: -35.784
flat angles P-C4'-P energy: -25.713
tors. eta vs tors. theta energy: -54.885
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -541.725804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.725804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.699981 (E_RNA)
where:
Base-Base interactions energy: -365.298
where: short stacking energy: -162.121
Base-Backbone interact. energy: 0.577
local terms energy: -178.979112
where:
bonds (distance) C4'-P energy: -36.035
bonds (distance) P-C4' energy: -31.846
flat angles C4'-P-C4' energy: -34.296
flat angles P-C4'-P energy: -26.628
tors. eta vs tors. theta energy: -50.174
Dist. restrs. and SS energy: 1.974 (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: 9
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -517.598641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.598641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.579355 (E_RNA)
where:
Base-Base interactions energy: -360.366
where: short stacking energy: -159.317
Base-Backbone interact. energy: -0.725
local terms energy: -159.488413
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -38.549
flat angles C4'-P-C4' energy: -33.544
flat angles P-C4'-P energy: -16.609
tors. eta vs tors. theta energy: -43.867
Dist. restrs. and SS energy: 2.981 (S_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: 341
Temperature: 1.050000
Total energy: -522.297458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.297458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.806259 (E_RNA)
where:
Base-Base interactions energy: -356.161
where: short stacking energy: -146.462
Base-Backbone interact. energy: -0.133
local terms energy: -167.511484
where:
bonds (distance) C4'-P energy: -32.805
bonds (distance) P-C4' energy: -30.427
flat angles C4'-P-C4' energy: -33.278
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -48.705
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -522.298793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.298793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.496411 (E_RNA)
where:
Base-Base interactions energy: -357.222
where: short stacking energy: -163.272
Base-Backbone interact. energy: -0.467
local terms energy: -167.807407
where:
bonds (distance) C4'-P energy: -31.295
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -24.383
tors. eta vs tors. theta energy: -51.578
Dist. restrs. and SS energy: 3.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -408.278502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.278502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.741191 (E_RNA)
where:
Base-Base interactions energy: -268.729
where: short stacking energy: -128.256
Base-Backbone interact. energy: -0.276
local terms energy: -141.736720
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -30.661
flat angles C4'-P-C4' energy: -30.835
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -30.517
Dist. restrs. and SS energy: 2.463 (S_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: 341
Temperature: 1.200000
Total energy: -451.859058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.859058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.427987 (E_RNA)
where:
Base-Base interactions energy: -301.785
where: short stacking energy: -132.061
Base-Backbone interact. energy: -0.643
local terms energy: -152.000282
where:
bonds (distance) C4'-P energy: -23.738
bonds (distance) P-C4' energy: -36.009
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -18.322
tors. eta vs tors. theta energy: -42.374
Dist. restrs. and SS energy: 2.569 (S_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: 341
Temperature: 1.250000
Total energy: -378.662600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.662600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.415399 (E_RNA)
where:
Base-Base interactions energy: -243.181
where: short stacking energy: -107.991
Base-Backbone interact. energy: 0.258
local terms energy: -138.492626
where:
bonds (distance) C4'-P energy: -24.489
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -32.930
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -26.478
Dist. restrs. and SS energy: 2.753 (S_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: 341
Temperature: 1.300000
Total energy: -398.640990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.640990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.343407 (E_RNA)
where:
Base-Base interactions energy: -266.790
where: short stacking energy: -98.325
Base-Backbone interact. energy: -0.927
local terms energy: -133.626156
where:
bonds (distance) C4'-P energy: -23.068
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -33.313
flat angles P-C4'-P energy: -25.552
tors. eta vs tors. theta energy: -22.285
Dist. restrs. and SS energy: 2.702 (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: 7
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -289.893945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.893945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.765777 (E_RNA)
where:
Base-Base interactions energy: -179.552
where: short stacking energy: -96.166
Base-Backbone interact. energy: -0.520
local terms energy: -111.693592
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -26.923
flat angles C4'-P-C4' energy: -28.583
flat angles P-C4'-P energy: -8.625
tors. eta vs tors. theta energy: -22.929
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 5
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -551.718824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.718824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.503869 (E_RNA)
where:
Base-Base interactions energy: -363.730
where: short stacking energy: -158.983
Base-Backbone interact. energy: -0.267
local terms energy: -189.972226
where:
bonds (distance) C4'-P energy: -37.965
bonds (distance) P-C4' energy: -35.737
flat angles C4'-P-C4' energy: -39.003
flat angles P-C4'-P energy: -27.517
tors. eta vs tors. theta energy: -49.751
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -570.018128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.018128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.442703 (E_RNA)
where:
Base-Base interactions energy: -399.113
where: short stacking energy: -173.039
Base-Backbone interact. energy: 1.342
local terms energy: -174.671834
where:
bonds (distance) C4'-P energy: -31.474
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -39.721
flat angles P-C4'-P energy: -25.495
tors. eta vs tors. theta energy: -53.207
Dist. restrs. and SS energy: 2.425 (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: 10
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -543.498901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.498901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.322030 (E_RNA)
where:
Base-Base interactions energy: -364.401
where: short stacking energy: -150.250
Base-Backbone interact. energy: 0.857
local terms energy: -181.778126
where:
bonds (distance) C4'-P energy: -32.710
bonds (distance) P-C4' energy: -40.905
flat angles C4'-P-C4' energy: -31.759
flat angles P-C4'-P energy: -25.749
tors. eta vs tors. theta energy: -50.655
Dist. restrs. and SS energy: 1.823 (S_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: 342
Temperature: 1.050000
Total energy: -497.534312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.534312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.546888 (E_RNA)
where:
Base-Base interactions energy: -340.056
where: short stacking energy: -147.269
Base-Backbone interact. energy: -0.917
local terms energy: -159.573816
where:
bonds (distance) C4'-P energy: -32.263
bonds (distance) P-C4' energy: -36.862
flat angles C4'-P-C4' energy: -32.712
flat angles P-C4'-P energy: -19.282
tors. eta vs tors. theta energy: -38.455
Dist. restrs. and SS energy: 3.013 (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: 8
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -520.044494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.044494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.111193 (E_RNA)
where:
Base-Base interactions energy: -352.724
where: short stacking energy: -164.408
Base-Backbone interact. energy: -0.600
local terms energy: -168.787563
where:
bonds (distance) C4'-P energy: -23.242
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -37.938
flat angles P-C4'-P energy: -23.736
tors. eta vs tors. theta energy: -54.962
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -433.047135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.047135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.198122 (E_RNA)
where:
Base-Base interactions energy: -291.156
where: short stacking energy: -137.613
Base-Backbone interact. energy: -0.955
local terms energy: -143.087468
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -30.071
flat angles C4'-P-C4' energy: -33.863
flat angles P-C4'-P energy: -20.640
tors. eta vs tors. theta energy: -36.616
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -392.944417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.944417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.942789 (E_RNA)
where:
Base-Base interactions energy: -247.383
where: short stacking energy: -118.685
Base-Backbone interact. energy: -0.381
local terms energy: -147.178911
where:
bonds (distance) C4'-P energy: -28.173
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -34.144
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -31.082
Dist. restrs. and SS energy: 1.998 (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: 2
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -447.122102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.122102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.875300 (E_RNA)
where:
Base-Base interactions energy: -302.056
where: short stacking energy: -131.454
Base-Backbone interact. energy: 0.710
local terms energy: -148.189663
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -32.328
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -19.386
tors. eta vs tors. theta energy: -40.605
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -383.053557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.053557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.281490 (E_RNA)
where:
Base-Base interactions energy: -244.017
where: short stacking energy: -108.677
Base-Backbone interact. energy: -0.091
local terms energy: -142.173271
where:
bonds (distance) C4'-P energy: -28.302
bonds (distance) P-C4' energy: -29.029
flat angles C4'-P-C4' energy: -27.283
flat angles P-C4'-P energy: -27.582
tors. eta vs tors. theta energy: -29.978
Dist. restrs. and SS energy: 3.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -282.079525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.079525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.227714 (E_RNA)
where:
Base-Base interactions energy: -158.745
where: short stacking energy: -79.128
Base-Backbone interact. energy: -0.697
local terms energy: -124.785483
where:
bonds (distance) C4'-P energy: -26.599
bonds (distance) P-C4' energy: -30.352
flat angles C4'-P-C4' energy: -26.573
flat angles P-C4'-P energy: -20.452
tors. eta vs tors. theta energy: -20.810
Dist. restrs. and SS energy: 2.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 5
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -548.130118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.130118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.604991 (E_RNA)
where:
Base-Base interactions energy: -371.166
where: short stacking energy: -146.838
Base-Backbone interact. energy: -0.185
local terms energy: -180.065474
where:
bonds (distance) C4'-P energy: -35.045
bonds (distance) P-C4' energy: -37.261
flat angles C4'-P-C4' energy: -35.277
flat angles P-C4'-P energy: -28.892
tors. eta vs tors. theta energy: -43.591
Dist. restrs. and SS energy: 2.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -570.486690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.486690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.357975 (E_RNA)
where:
Base-Base interactions energy: -392.285
where: short stacking energy: -178.112
Base-Backbone interact. energy: -0.519
local terms energy: -179.554292
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -36.585
flat angles C4'-P-C4' energy: -33.677
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -57.132
Dist. restrs. and SS energy: 1.871 (S_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: 343
Temperature: 1.000000
Total energy: -536.666117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.666117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.610019 (E_RNA)
where:
Base-Base interactions energy: -365.477
where: short stacking energy: -165.239
Base-Backbone interact. energy: -0.614
local terms energy: -174.641765
where:
bonds (distance) C4'-P energy: -30.531
bonds (distance) P-C4' energy: -34.978
flat angles C4'-P-C4' energy: -34.691
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -50.669
Dist. restrs. and SS energy: 2.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -523.879353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.879353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.942578 (E_RNA)
where:
Base-Base interactions energy: -353.845
where: short stacking energy: -156.095
Base-Backbone interact. energy: -1.043
local terms energy: -171.054639
where:
bonds (distance) C4'-P energy: -27.000
bonds (distance) P-C4' energy: -32.135
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -31.212
tors. eta vs tors. theta energy: -49.169
Dist. restrs. and SS energy: 2.063 (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: 9
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -473.447995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.447995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.097476 (E_RNA)
where:
Base-Base interactions energy: -306.960
where: short stacking energy: -139.522
Base-Backbone interact. energy: -0.018
local terms energy: -169.118994
where:
bonds (distance) C4'-P energy: -31.654
bonds (distance) P-C4' energy: -37.145
flat angles C4'-P-C4' energy: -37.146
flat angles P-C4'-P energy: -24.649
tors. eta vs tors. theta energy: -38.525
Dist. restrs. and SS energy: 2.649 (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: 6
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -398.538168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.538168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.428766 (E_RNA)
where:
Base-Base interactions energy: -267.956
where: short stacking energy: -108.023
Base-Backbone interact. energy: -0.767
local terms energy: -131.706466
where:
bonds (distance) C4'-P energy: -31.215
bonds (distance) P-C4' energy: -25.268
flat angles C4'-P-C4' energy: -24.469
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -28.254
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -372.597520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.597520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.961942 (E_RNA)
where:
Base-Base interactions energy: -239.890
where: short stacking energy: -110.353
Base-Backbone interact. energy: -0.547
local terms energy: -134.639483
where:
bonds (distance) C4'-P energy: -24.195
bonds (distance) P-C4' energy: -33.525
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -25.945
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -436.317766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.317766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.749769 (E_RNA)
where:
Base-Base interactions energy: -289.944
where: short stacking energy: -120.735
Base-Backbone interact. energy: 0.597
local terms energy: -148.402488
where:
bonds (distance) C4'-P energy: -22.769
bonds (distance) P-C4' energy: -31.361
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -27.638
tors. eta vs tors. theta energy: -36.742
Dist. restrs. and SS energy: 1.432 (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: 3
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -432.127011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.127011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.609451 (E_RNA)
where:
Base-Base interactions energy: -276.611
where: short stacking energy: -123.802
Base-Backbone interact. energy: -1.185
local terms energy: -157.345139
where:
bonds (distance) C4'-P energy: -30.550
bonds (distance) P-C4' energy: -31.221
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -39.514
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -287.756250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.756250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.731967 (E_RNA)
where:
Base-Base interactions energy: -181.790
where: short stacking energy: -77.229
Base-Backbone interact. energy: -0.181
local terms energy: -108.760833
where:
bonds (distance) C4'-P energy: -19.656
bonds (distance) P-C4' energy: -31.067
flat angles C4'-P-C4' energy: -25.128
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -11.553
Dist. restrs. and SS energy: 2.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -580.264435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.264435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.372542 (E_RNA)
where:
Base-Base interactions energy: -394.797
where: short stacking energy: -173.173
Base-Backbone interact. energy: -0.783
local terms energy: -186.792422
where:
bonds (distance) C4'-P energy: -33.017
bonds (distance) P-C4' energy: -33.342
flat angles C4'-P-C4' energy: -37.909
flat angles P-C4'-P energy: -27.081
tors. eta vs tors. theta energy: -55.444
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -545.465787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.465787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.390636 (E_RNA)
where:
Base-Base interactions energy: -368.331
where: short stacking energy: -161.716
Base-Backbone interact. energy: -0.182
local terms energy: -179.388423
where:
bonds (distance) C4'-P energy: -33.053
bonds (distance) P-C4' energy: -36.010
flat angles C4'-P-C4' energy: -35.127
flat angles P-C4'-P energy: -30.713
tors. eta vs tors. theta energy: -44.486
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -539.756307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.756307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.784698 (E_RNA)
where:
Base-Base interactions energy: -365.204
where: short stacking energy: -148.125
Base-Backbone interact. energy: -1.657
local terms energy: -174.923340
where:
bonds (distance) C4'-P energy: -33.770
bonds (distance) P-C4' energy: -33.680
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -29.354
tors. eta vs tors. theta energy: -44.557
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -526.843995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.843995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.188929 (E_RNA)
where:
Base-Base interactions energy: -351.621
where: short stacking energy: -154.571
Base-Backbone interact. energy: 0.231
local terms energy: -177.799068
where:
bonds (distance) C4'-P energy: -34.577
bonds (distance) P-C4' energy: -33.307
flat angles C4'-P-C4' energy: -39.722
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -49.705
Dist. restrs. and SS energy: 2.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -440.538127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.538127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.796801 (E_RNA)
where:
Base-Base interactions energy: -295.670
where: short stacking energy: -133.271
Base-Backbone interact. energy: -0.484
local terms energy: -145.642567
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -30.603
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -24.369
tors. eta vs tors. theta energy: -32.621
Dist. restrs. and SS energy: 1.259 (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: 344
Temperature: 1.150000
Total energy: -468.275715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.275715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.335883 (E_RNA)
where:
Base-Base interactions energy: -318.458
where: short stacking energy: -145.440
Base-Backbone interact. energy: -0.431
local terms energy: -152.446416
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -39.155
Dist. restrs. and SS energy: 3.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -479.370511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.370511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.075204 (E_RNA)
where:
Base-Base interactions energy: -334.180
where: short stacking energy: -142.115
Base-Backbone interact. energy: 0.156
local terms energy: -150.690408
where:
bonds (distance) C4'-P energy: -26.518
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -17.303
tors. eta vs tors. theta energy: -44.681
Dist. restrs. and SS energy: 2.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -369.547424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.547424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.120502 (E_RNA)
where:
Base-Base interactions energy: -243.302
where: short stacking energy: -115.886
Base-Backbone interact. energy: -1.152
local terms energy: -128.666507
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -29.345
flat angles C4'-P-C4' energy: -20.546
flat angles P-C4'-P energy: -18.324
tors. eta vs tors. theta energy: -33.078
Dist. restrs. and SS energy: 3.573 (S_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: 344
Temperature: 1.300000
Total energy: -415.536918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.536918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.565489 (E_RNA)
where:
Base-Base interactions energy: -269.958
where: short stacking energy: -118.780
Base-Backbone interact. energy: -0.230
local terms energy: -148.377502
where:
bonds (distance) C4'-P energy: -23.671
bonds (distance) P-C4' energy: -30.218
flat angles C4'-P-C4' energy: -39.876
flat angles P-C4'-P energy: -17.918
tors. eta vs tors. theta energy: -36.694
Dist. restrs. and SS energy: 3.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -288.020000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.020000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.138590 (E_RNA)
where:
Base-Base interactions energy: -167.481
where: short stacking energy: -91.063
Base-Backbone interact. energy: -0.612
local terms energy: -122.045437
where:
bonds (distance) C4'-P energy: -30.243
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -20.542
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -21.358
Dist. restrs. and SS energy: 2.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -588.440059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.440059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.414683 (E_RNA)
where:
Base-Base interactions energy: -403.897
where: short stacking energy: -177.028
Base-Backbone interact. energy: -0.485
local terms energy: -188.553096
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -38.028
flat angles C4'-P-C4' energy: -38.738
flat angles P-C4'-P energy: -27.025
tors. eta vs tors. theta energy: -53.816
Dist. restrs. and SS energy: 2.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -563.398526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.398526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.714254 (E_RNA)
where:
Base-Base interactions energy: -387.656
where: short stacking energy: -166.671
Base-Backbone interact. energy: -0.727
local terms energy: -176.330778
where:
bonds (distance) C4'-P energy: -33.906
bonds (distance) P-C4' energy: -34.059
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -52.193
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -529.435381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.435381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.082698 (E_RNA)
where:
Base-Base interactions energy: -353.130
where: short stacking energy: -151.104
Base-Backbone interact. energy: -0.302
local terms energy: -178.818161
where:
bonds (distance) C4'-P energy: -36.499
bonds (distance) P-C4' energy: -38.136
flat angles C4'-P-C4' energy: -34.580
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -45.275
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -511.610131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.610131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.352810 (E_RNA)
where:
Base-Base interactions energy: -354.639
where: short stacking energy: -162.906
Base-Backbone interact. energy: -0.289
local terms energy: -158.424751
where:
bonds (distance) C4'-P energy: -31.116
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -33.713
flat angles P-C4'-P energy: -18.182
tors. eta vs tors. theta energy: -48.688
Dist. restrs. and SS energy: 1.743 (S_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: 345
Temperature: 1.100000
Total energy: -438.502112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.502112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.413661 (E_RNA)
where:
Base-Base interactions energy: -287.504
where: short stacking energy: -131.864
Base-Backbone interact. energy: -0.325
local terms energy: -153.584468
where:
bonds (distance) C4'-P energy: -29.116
bonds (distance) P-C4' energy: -34.763
flat angles C4'-P-C4' energy: -34.938
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -34.774
Dist. restrs. and SS energy: 2.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -462.444242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.444242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.206278 (E_RNA)
where:
Base-Base interactions energy: -319.074
where: short stacking energy: -137.031
Base-Backbone interact. energy: -0.549
local terms energy: -145.583812
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -26.866
flat angles C4'-P-C4' energy: -36.108
flat angles P-C4'-P energy: -13.915
tors. eta vs tors. theta energy: -42.049
Dist. restrs. and SS energy: 2.762 (S_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: -420.302991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.302991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.855796 (E_RNA)
where:
Base-Base interactions energy: -276.129
where: short stacking energy: -115.084
Base-Backbone interact. energy: 1.616
local terms energy: -149.343419
where:
bonds (distance) C4'-P energy: -32.147
bonds (distance) P-C4' energy: -36.334
flat angles C4'-P-C4' energy: -27.120
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -32.620
Dist. restrs. and SS energy: 3.553 (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: 3
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -443.039628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.039628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.662695 (E_RNA)
where:
Base-Base interactions energy: -284.134
where: short stacking energy: -131.907
Base-Backbone interact. energy: -1.364
local terms energy: -160.164998
where:
bonds (distance) C4'-P energy: -33.423
bonds (distance) P-C4' energy: -32.650
flat angles C4'-P-C4' energy: -26.507
flat angles P-C4'-P energy: -22.681
tors. eta vs tors. theta energy: -44.904
Dist. restrs. and SS energy: 2.623 (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: 4
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -368.203637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.203637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.028808 (E_RNA)
where:
Base-Base interactions energy: -240.982
where: short stacking energy: -98.478
Base-Backbone interact. energy: 2.295
local terms energy: -132.111947
where:
bonds (distance) C4'-P energy: -30.536
bonds (distance) P-C4' energy: -31.844
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -17.174
tors. eta vs tors. theta energy: -23.495
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -290.166914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.166914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.133829 (E_RNA)
where:
Base-Base interactions energy: -177.773
where: short stacking energy: -84.596
Base-Backbone interact. energy: -0.479
local terms energy: -115.881631
where:
bonds (distance) C4'-P energy: -34.017
bonds (distance) P-C4' energy: -30.564
flat angles C4'-P-C4' energy: -28.541
flat angles P-C4'-P energy: -9.643
tors. eta vs tors. theta energy: -13.117
Dist. restrs. and SS energy: 3.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -588.976509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.976509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.880754 (E_RNA)
where:
Base-Base interactions energy: -406.404
where: short stacking energy: -179.448
Base-Backbone interact. energy: 1.244
local terms energy: -185.720722
where:
bonds (distance) C4'-P energy: -31.863
bonds (distance) P-C4' energy: -33.218
flat angles C4'-P-C4' energy: -40.951
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -55.078
Dist. restrs. and SS energy: 1.904 (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: 346
Temperature: 0.950000
Total energy: -559.120985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.120985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.119991 (E_RNA)
where:
Base-Base interactions energy: -378.707
where: short stacking energy: -155.076
Base-Backbone interact. energy: 0.101
local terms energy: -182.514477
where:
bonds (distance) C4'-P energy: -32.482
bonds (distance) P-C4' energy: -42.705
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -27.752
tors. eta vs tors. theta energy: -49.987
Dist. restrs. and SS energy: 1.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -540.984748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.984748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.246093 (E_RNA)
where:
Base-Base interactions energy: -358.349
where: short stacking energy: -162.735
Base-Backbone interact. energy: 0.510
local terms energy: -185.539210
where:
bonds (distance) C4'-P energy: -30.347
bonds (distance) P-C4' energy: -41.646
flat angles C4'-P-C4' energy: -38.561
flat angles P-C4'-P energy: -25.832
tors. eta vs tors. theta energy: -49.153
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -527.841386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.841386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.190926 (E_RNA)
where:
Base-Base interactions energy: -359.885
where: short stacking energy: -168.557
Base-Backbone interact. energy: -0.821
local terms energy: -169.484559
where:
bonds (distance) C4'-P energy: -29.466
bonds (distance) P-C4' energy: -35.155
flat angles C4'-P-C4' energy: -34.511
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -48.567
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -493.320006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.320006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.878530 (E_RNA)
where:
Base-Base interactions energy: -342.379
where: short stacking energy: -135.420
Base-Backbone interact. energy: -0.439
local terms energy: -152.060122
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -32.075
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -24.223
tors. eta vs tors. theta energy: -42.289
Dist. restrs. and SS energy: 1.559 (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: 346
Temperature: 1.150000
Total energy: -437.516923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.516923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.659601 (E_RNA)
where:
Base-Base interactions energy: -302.412
where: short stacking energy: -131.720
Base-Backbone interact. energy: -0.605
local terms energy: -136.642792
where:
bonds (distance) C4'-P energy: -18.574
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -16.670
tors. eta vs tors. theta energy: -38.716
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -441.429756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.429756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.260129 (E_RNA)
where:
Base-Base interactions energy: -286.909
where: short stacking energy: -131.577
Base-Backbone interact. energy: -0.985
local terms energy: -155.649433
where:
bonds (distance) C4'-P energy: -37.861
bonds (distance) P-C4' energy: -32.509
flat angles C4'-P-C4' energy: -28.679
flat angles P-C4'-P energy: -17.064
tors. eta vs tors. theta energy: -39.537
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -409.587931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.587931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.232911 (E_RNA)
where:
Base-Base interactions energy: -271.142
where: short stacking energy: -119.201
Base-Backbone interact. energy: -0.339
local terms energy: -139.751771
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -27.084
flat angles P-C4'-P energy: -23.218
tors. eta vs tors. theta energy: -33.446
Dist. restrs. and SS energy: 1.645 (S_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: 346
Temperature: 1.300000
Total energy: -334.915469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.915469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.217446 (E_RNA)
where:
Base-Base interactions energy: -214.811
where: short stacking energy: -95.182
Base-Backbone interact. energy: -0.078
local terms energy: -122.328163
where:
bonds (distance) C4'-P energy: -22.127
bonds (distance) P-C4' energy: -33.041
flat angles C4'-P-C4' energy: -33.769
flat angles P-C4'-P energy: -16.124
tors. eta vs tors. theta energy: -17.266
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -317.941311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.941311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.418241 (E_RNA)
where:
Base-Base interactions energy: -194.881
where: short stacking energy: -96.172
Base-Backbone interact. energy: -0.856
local terms energy: -124.681132
where:
bonds (distance) C4'-P energy: -30.313
bonds (distance) P-C4' energy: -25.701
flat angles C4'-P-C4' energy: -27.738
flat angles P-C4'-P energy: -20.006
tors. eta vs tors. theta energy: -20.923
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -580.746441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.746441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.574496 (E_RNA)
where:
Base-Base interactions energy: -391.348
where: short stacking energy: -164.303
Base-Backbone interact. energy: -0.662
local terms energy: -193.050820
where:
bonds (distance) C4'-P energy: -32.461
bonds (distance) P-C4' energy: -33.855
flat angles C4'-P-C4' energy: -38.251
flat angles P-C4'-P energy: -33.725
tors. eta vs tors. theta energy: -54.758
Dist. restrs. and SS energy: 2.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -535.314010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.314010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.976996 (E_RNA)
where:
Base-Base interactions energy: -367.178
where: short stacking energy: -161.675
Base-Backbone interact. energy: -0.121
local terms energy: -170.678427
where:
bonds (distance) C4'-P energy: -33.834
bonds (distance) P-C4' energy: -31.825
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -23.439
tors. eta vs tors. theta energy: -49.715
Dist. restrs. and SS energy: 2.663 (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: 5
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -532.905009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.905009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.078642 (E_RNA)
where:
Base-Base interactions energy: -365.473
where: short stacking energy: -170.088
Base-Backbone interact. energy: -0.287
local terms energy: -170.946367
where:
bonds (distance) C4'-P energy: -34.223
bonds (distance) P-C4' energy: -31.825
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -48.648
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -529.809903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.809903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.666083 (E_RNA)
where:
Base-Base interactions energy: -367.303
where: short stacking energy: -157.307
Base-Backbone interact. energy: -0.812
local terms energy: -164.550255
where:
bonds (distance) C4'-P energy: -26.299
bonds (distance) P-C4' energy: -33.754
flat angles C4'-P-C4' energy: -35.440
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -46.338
Dist. restrs. and SS energy: 2.856 (S_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: 347
Temperature: 1.100000
Total energy: -494.962398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.962398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.987389 (E_RNA)
where:
Base-Base interactions energy: -331.394
where: short stacking energy: -144.731
Base-Backbone interact. energy: -0.503
local terms energy: -165.089890
where:
bonds (distance) C4'-P energy: -37.045
bonds (distance) P-C4' energy: -34.892
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -16.557
tors. eta vs tors. theta energy: -44.835
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -463.708719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.708719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.826749 (E_RNA)
where:
Base-Base interactions energy: -291.989
where: short stacking energy: -140.092
Base-Backbone interact. energy: -0.017
local terms energy: -173.820389
where:
bonds (distance) C4'-P energy: -37.037
bonds (distance) P-C4' energy: -34.290
flat angles C4'-P-C4' energy: -35.943
flat angles P-C4'-P energy: -19.971
tors. eta vs tors. theta energy: -46.580
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -428.469385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.469385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.834786 (E_RNA)
where:
Base-Base interactions energy: -267.898
where: short stacking energy: -134.095
Base-Backbone interact. energy: -0.350
local terms energy: -162.840468
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -34.158
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -45.272
Dist. restrs. and SS energy: 2.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -364.309241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.309241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.121456 (E_RNA)
where:
Base-Base interactions energy: -232.731
where: short stacking energy: -104.131
Base-Backbone interact. energy: -1.511
local terms energy: -131.879111
where:
bonds (distance) C4'-P energy: -23.818
bonds (distance) P-C4' energy: -34.732
flat angles C4'-P-C4' energy: -30.482
flat angles P-C4'-P energy: -19.495
tors. eta vs tors. theta energy: -23.353
Dist. restrs. and SS energy: 1.812 (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: 9
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -344.648692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.648692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.465859 (E_RNA)
where:
Base-Base interactions energy: -222.918
where: short stacking energy: -95.939
Base-Backbone interact. energy: 1.621
local terms energy: -126.168866
where:
bonds (distance) C4'-P energy: -22.707
bonds (distance) P-C4' energy: -30.063
flat angles C4'-P-C4' energy: -24.063
flat angles P-C4'-P energy: -20.484
tors. eta vs tors. theta energy: -28.852
Dist. restrs. and SS energy: 2.817 (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: 7
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -308.754702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.754702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.303553 (E_RNA)
where:
Base-Base interactions energy: -182.551
where: short stacking energy: -80.327
Base-Backbone interact. energy: -0.653
local terms energy: -128.099219
where:
bonds (distance) C4'-P energy: -31.528
bonds (distance) P-C4' energy: -32.797
flat angles C4'-P-C4' energy: -28.358
flat angles P-C4'-P energy: -16.666
tors. eta vs tors. theta energy: -18.750
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -547.876411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.876411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.616404 (E_RNA)
where:
Base-Base interactions energy: -365.561
where: short stacking energy: -163.199
Base-Backbone interact. energy: -0.015
local terms energy: -184.040778
where:
bonds (distance) C4'-P energy: -32.829
bonds (distance) P-C4' energy: -33.186
flat angles C4'-P-C4' energy: -36.006
flat angles P-C4'-P energy: -33.272
tors. eta vs tors. theta energy: -48.748
Dist. restrs. and SS energy: 1.740 (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: 1
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -571.126576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.126576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.331925 (E_RNA)
where:
Base-Base interactions energy: -401.579
where: short stacking energy: -178.394
Base-Backbone interact. energy: -0.014
local terms energy: -172.576772
where:
bonds (distance) C4'-P energy: -28.020
bonds (distance) P-C4' energy: -22.664
flat angles C4'-P-C4' energy: -38.835
flat angles P-C4'-P energy: -23.485
tors. eta vs tors. theta energy: -59.574
Dist. restrs. and SS energy: 2.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -556.189230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.189230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.807419 (E_RNA)
where:
Base-Base interactions energy: -376.585
where: short stacking energy: -154.525
Base-Backbone interact. energy: -0.486
local terms energy: -180.737074
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -35.909
flat angles C4'-P-C4' energy: -39.632
flat angles P-C4'-P energy: -29.377
tors. eta vs tors. theta energy: -49.012
Dist. restrs. and SS energy: 1.618 (S_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: 348
Temperature: 1.050000
Total energy: -516.997951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.997951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.622954 (E_RNA)
where:
Base-Base interactions energy: -348.170
where: short stacking energy: -146.386
Base-Backbone interact. energy: -0.918
local terms energy: -171.549219
where:
bonds (distance) C4'-P energy: -27.720
bonds (distance) P-C4' energy: -40.162
flat angles C4'-P-C4' energy: -34.948
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -49.113
Dist. restrs. and SS energy: 2.625 (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: 348
Temperature: 1.100000
Total energy: -490.515783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.515783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.099905 (E_RNA)
where:
Base-Base interactions energy: -328.477
where: short stacking energy: -140.697
Base-Backbone interact. energy: -0.134
local terms energy: -165.193741
where:
bonds (distance) C4'-P energy: -33.935
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -37.064
flat angles P-C4'-P energy: -24.206
tors. eta vs tors. theta energy: -38.659
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -489.147626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.147626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.865421 (E_RNA)
where:
Base-Base interactions energy: -327.295
where: short stacking energy: -146.032
Base-Backbone interact. energy: 0.923
local terms energy: -164.493248
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -33.215
flat angles C4'-P-C4' energy: -39.249
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -42.898
Dist. restrs. and SS energy: 1.718 (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: 6
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -440.997235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.997235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.625368 (E_RNA)
where:
Base-Base interactions energy: -288.815
where: short stacking energy: -134.014
Base-Backbone interact. energy: -0.741
local terms energy: -155.069527
where:
bonds (distance) C4'-P energy: -23.943
bonds (distance) P-C4' energy: -32.371
flat angles C4'-P-C4' energy: -36.051
flat angles P-C4'-P energy: -17.669
tors. eta vs tors. theta energy: -45.035
Dist. restrs. and SS energy: 3.628 (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: 4
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -334.617017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.617017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.347621 (E_RNA)
where:
Base-Base interactions energy: -198.154
where: short stacking energy: -85.983
Base-Backbone interact. energy: -0.453
local terms energy: -138.741449
where:
bonds (distance) C4'-P energy: -31.077
bonds (distance) P-C4' energy: -36.730
flat angles C4'-P-C4' energy: -29.778
flat angles P-C4'-P energy: -26.271
tors. eta vs tors. theta energy: -14.885
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -316.300803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.300803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.491010 (E_RNA)
where:
Base-Base interactions energy: -191.622
where: short stacking energy: -98.438
Base-Backbone interact. energy: 1.435
local terms energy: -128.303455
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -34.648
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -16.188
Dist. restrs. and SS energy: 2.190 (S_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: 348
Temperature: 1.350000
Total energy: -352.090532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.090532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.644661 (E_RNA)
where:
Base-Base interactions energy: -225.858
where: short stacking energy: -96.644
Base-Backbone interact. energy: -0.199
local terms energy: -128.883477
where:
bonds (distance) C4'-P energy: -25.913
bonds (distance) P-C4' energy: -20.097
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -19.125
tors. eta vs tors. theta energy: -30.200
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -563.940572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.940572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.777131 (E_RNA)
where:
Base-Base interactions energy: -389.857
where: short stacking energy: -162.409
Base-Backbone interact. energy: -0.148
local terms energy: -175.772366
where:
bonds (distance) C4'-P energy: -36.526
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -39.239
flat angles P-C4'-P energy: -23.947
tors. eta vs tors. theta energy: -52.330
Dist. restrs. and SS energy: 1.837 (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: 1
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -589.737071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.737071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.664496 (E_RNA)
where:
Base-Base interactions energy: -397.223
where: short stacking energy: -182.352
Base-Backbone interact. energy: -0.095
local terms energy: -194.664062
where:
bonds (distance) C4'-P energy: -35.132
bonds (distance) P-C4' energy: -39.933
flat angles C4'-P-C4' energy: -36.907
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -59.820
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -555.385759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.385759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.417792 (E_RNA)
where:
Base-Base interactions energy: -374.145
where: short stacking energy: -165.440
Base-Backbone interact. energy: 0.273
local terms energy: -183.545594
where:
bonds (distance) C4'-P energy: -37.129
bonds (distance) P-C4' energy: -32.993
flat angles C4'-P-C4' energy: -36.306
flat angles P-C4'-P energy: -26.254
tors. eta vs tors. theta energy: -50.864
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -529.212874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.212874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.227049 (E_RNA)
where:
Base-Base interactions energy: -370.294
where: short stacking energy: -169.285
Base-Backbone interact. energy: 1.167
local terms energy: -162.205620
where:
bonds (distance) C4'-P energy: -23.911
bonds (distance) P-C4' energy: -31.627
flat angles C4'-P-C4' energy: -34.714
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -47.664
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -509.588196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.588196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.438132 (E_RNA)
where:
Base-Base interactions energy: -358.673
where: short stacking energy: -144.190
Base-Backbone interact. energy: -0.422
local terms energy: -153.332257
where:
bonds (distance) C4'-P energy: -37.030
bonds (distance) P-C4' energy: -25.765
flat angles C4'-P-C4' energy: -35.122
flat angles P-C4'-P energy: -14.945
tors. eta vs tors. theta energy: -40.471
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -460.623588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.623588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.077278 (E_RNA)
where:
Base-Base interactions energy: -316.388
where: short stacking energy: -138.186
Base-Backbone interact. energy: -0.894
local terms energy: -145.795669
where:
bonds (distance) C4'-P energy: -34.935
bonds (distance) P-C4' energy: -18.345
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -40.215
Dist. restrs. and SS energy: 2.454 (S_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: 349
Temperature: 1.200000
Total energy: -419.473041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.473041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.317486 (E_RNA)
where:
Base-Base interactions energy: -269.257
where: short stacking energy: -123.117
Base-Backbone interact. energy: -0.430
local terms energy: -152.630627
where:
bonds (distance) C4'-P energy: -31.927
bonds (distance) P-C4' energy: -28.405
flat angles C4'-P-C4' energy: -35.419
flat angles P-C4'-P energy: -24.093
tors. eta vs tors. theta energy: -32.787
Dist. restrs. and SS energy: 2.844 (S_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: 349
Temperature: 1.250000
Total energy: -316.815734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.118790 (E_RNA)
where:
Base-Base interactions energy: -187.355
where: short stacking energy: -98.834
Base-Backbone interact. energy: -0.606
local terms energy: -131.157715
where:
bonds (distance) C4'-P energy: -21.580
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -32.764
flat angles P-C4'-P energy: -17.305
tors. eta vs tors. theta energy: -29.189
Dist. restrs. and SS energy: 2.303 (S_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: 349
Temperature: 1.300000
Total energy: -326.184685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.184685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.400308 (E_RNA)
where:
Base-Base interactions energy: -208.489
where: short stacking energy: -112.041
Base-Backbone interact. energy: 0.090
local terms energy: -120.001990
where:
bonds (distance) C4'-P energy: -27.747
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -34.496
flat angles P-C4'-P energy: -8.963
tors. eta vs tors. theta energy: -25.866
Dist. restrs. and SS energy: 2.216 (S_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: 349
Temperature: 1.350000
Total energy: -345.483877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.483877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.837369 (E_RNA)
where:
Base-Base interactions energy: -223.678
where: short stacking energy: -93.607
Base-Backbone interact. energy: -0.377
local terms energy: -134.291164
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -34.925
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -15.550
tors. eta vs tors. theta energy: -29.155
Dist. restrs. and SS energy: 8.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.509 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -591.734126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.734126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.810977 (E_RNA)
where:
Base-Base interactions energy: -403.930
where: short stacking energy: -181.091
Base-Backbone interact. energy: -0.096
local terms energy: -189.955672
where:
bonds (distance) C4'-P energy: -32.636
bonds (distance) P-C4' energy: -34.033
flat angles C4'-P-C4' energy: -32.912
flat angles P-C4'-P energy: -29.686
tors. eta vs tors. theta energy: -60.688
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -559.552089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.552089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.454497 (E_RNA)
where:
Base-Base interactions energy: -375.350
where: short stacking energy: -153.812
Base-Backbone interact. energy: -0.660
local terms energy: -185.443927
where:
bonds (distance) C4'-P energy: -32.960
bonds (distance) P-C4' energy: -35.821
flat angles C4'-P-C4' energy: -41.377
flat angles P-C4'-P energy: -23.997
tors. eta vs tors. theta energy: -51.289
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -540.978961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.978961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.787526 (E_RNA)
where:
Base-Base interactions energy: -360.918
where: short stacking energy: -160.435
Base-Backbone interact. energy: -0.173
local terms energy: -181.696777
where:
bonds (distance) C4'-P energy: -37.722
bonds (distance) P-C4' energy: -25.184
flat angles C4'-P-C4' energy: -39.800
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -54.080
Dist. restrs. and SS energy: 1.809 (S_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: 350
Temperature: 1.050000
Total energy: -524.087471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.087471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.317316 (E_RNA)
where:
Base-Base interactions energy: -369.611
where: short stacking energy: -156.794
Base-Backbone interact. energy: 2.450
local terms energy: -158.787195
where:
bonds (distance) C4'-P energy: -34.147
bonds (distance) P-C4' energy: -26.315
flat angles C4'-P-C4' energy: -33.275
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -43.002
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -468.310985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.310985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.543072 (E_RNA)
where:
Base-Base interactions energy: -313.863
where: short stacking energy: -143.145
Base-Backbone interact. energy: 0.560
local terms energy: -157.239337
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -27.468
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -30.668
tors. eta vs tors. theta energy: -43.619
Dist. restrs. and SS energy: 2.232 (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: 2
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -483.640845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.640845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.070806 (E_RNA)
where:
Base-Base interactions energy: -325.639
where: short stacking energy: -135.264
Base-Backbone interact. energy: -0.329
local terms energy: -160.803670
where:
bonds (distance) C4'-P energy: -30.642
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -34.904
flat angles P-C4'-P energy: -26.552
tors. eta vs tors. theta energy: -39.506
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -309.581164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.581164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.035221 (E_RNA)
where:
Base-Base interactions energy: -182.970
where: short stacking energy: -89.279
Base-Backbone interact. energy: -0.574
local terms energy: -127.490981
where:
bonds (distance) C4'-P energy: -24.788
bonds (distance) P-C4' energy: -32.541
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -19.048
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -375.172702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.172702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.542577 (E_RNA)
where:
Base-Base interactions energy: -239.570
where: short stacking energy: -115.386
Base-Backbone interact. energy: 0.217
local terms energy: -139.236912
where:
bonds (distance) C4'-P energy: -28.467
bonds (distance) P-C4' energy: -29.141
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -27.772
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -405.343915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.343915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.319993 (E_RNA)
where:
Base-Base interactions energy: -270.450
where: short stacking energy: -128.897
Base-Backbone interact. energy: 1.626
local terms energy: -138.496084
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -24.687
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -39.369
Dist. restrs. and SS energy: 1.976 (S_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: 350
Temperature: 1.350000
Total energy: -300.176908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.176908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.164285 (E_RNA)
where:
Base-Base interactions energy: -185.368
where: short stacking energy: -90.246
Base-Backbone interact. energy: 2.207
local terms energy: -120.002838
where:
bonds (distance) C4'-P energy: -26.666
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -22.678
flat angles P-C4'-P energy: -15.488
tors. eta vs tors. theta energy: -27.392
Dist. restrs. and SS energy: 2.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -585.888528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.888528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.347791 (E_RNA)
where:
Base-Base interactions energy: -397.740
where: short stacking energy: -178.157
Base-Backbone interact. energy: 0.157
local terms energy: -189.764964
where:
bonds (distance) C4'-P energy: -36.055
bonds (distance) P-C4' energy: -32.557
flat angles C4'-P-C4' energy: -38.354
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -59.475
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -545.245086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.245086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.150910 (E_RNA)
where:
Base-Base interactions energy: -372.780
where: short stacking energy: -158.881
Base-Backbone interact. energy: 0.551
local terms energy: -175.922253
where:
bonds (distance) C4'-P energy: -29.153
bonds (distance) P-C4' energy: -36.595
flat angles C4'-P-C4' energy: -32.980
flat angles P-C4'-P energy: -24.723
tors. eta vs tors. theta energy: -52.471
Dist. restrs. and SS energy: 2.906 (S_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: 351
Temperature: 1.000000
Total energy: -540.044667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.044667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.709829 (E_RNA)
where:
Base-Base interactions energy: -368.084
where: short stacking energy: -167.788
Base-Backbone interact. energy: -0.192
local terms energy: -173.441740
where:
bonds (distance) C4'-P energy: -29.779
bonds (distance) P-C4' energy: -36.307
flat angles C4'-P-C4' energy: -27.398
flat angles P-C4'-P energy: -27.289
tors. eta vs tors. theta energy: -52.669
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -530.324750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.324750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.563595 (E_RNA)
where:
Base-Base interactions energy: -356.845
where: short stacking energy: -161.765
Base-Backbone interact. energy: -0.160
local terms energy: -175.633689
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -34.357
flat angles C4'-P-C4' energy: -39.306
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -50.949
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -486.748441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.748441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.719739 (E_RNA)
where:
Base-Base interactions energy: -318.549
where: short stacking energy: -145.198
Base-Backbone interact. energy: -1.022
local terms energy: -169.148724
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -35.738
flat angles C4'-P-C4' energy: -39.690
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -45.557
Dist. restrs. and SS energy: 1.971 (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: 2
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -467.206346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.206346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.368185 (E_RNA)
where:
Base-Base interactions energy: -318.826
where: short stacking energy: -140.279
Base-Backbone interact. energy: -0.286
local terms energy: -151.256129
where:
bonds (distance) C4'-P energy: -34.375
bonds (distance) P-C4' energy: -20.320
flat angles C4'-P-C4' energy: -36.233
flat angles P-C4'-P energy: -20.418
tors. eta vs tors. theta energy: -39.911
Dist. restrs. and SS energy: 3.162 (S_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: 351
Temperature: 1.200000
Total energy: -311.450218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.450218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.014663 (E_RNA)
where:
Base-Base interactions energy: -194.188
where: short stacking energy: -88.684
Base-Backbone interact. energy: -1.104
local terms energy: -118.722708
where:
bonds (distance) C4'-P energy: -28.816
bonds (distance) P-C4' energy: -27.514
flat angles C4'-P-C4' energy: -23.803
flat angles P-C4'-P energy: -17.011
tors. eta vs tors. theta energy: -21.578
Dist. restrs. and SS energy: 2.564 (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: 9
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -396.246210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.246210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.870818 (E_RNA)
where:
Base-Base interactions energy: -263.867
where: short stacking energy: -112.492
Base-Backbone interact. energy: -1.415
local terms energy: -133.588876
where:
bonds (distance) C4'-P energy: -26.104
bonds (distance) P-C4' energy: -33.313
flat angles C4'-P-C4' energy: -32.197
flat angles P-C4'-P energy: -12.758
tors. eta vs tors. theta energy: -29.217
Dist. restrs. and SS energy: 2.625 (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: 351
Temperature: 1.300000
Total energy: -374.924576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.924576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.776445 (E_RNA)
where:
Base-Base interactions energy: -233.515
where: short stacking energy: -117.581
Base-Backbone interact. energy: -0.266
local terms energy: -143.995600
where:
bonds (distance) C4'-P energy: -22.080
bonds (distance) P-C4' energy: -32.072
flat angles C4'-P-C4' energy: -29.617
flat angles P-C4'-P energy: -27.347
tors. eta vs tors. theta energy: -32.881
Dist. restrs. and SS energy: 2.852 (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: 4
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -281.216309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.216309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.801112 (E_RNA)
where:
Base-Base interactions energy: -164.640
where: short stacking energy: -72.132
Base-Backbone interact. energy: -0.305
local terms energy: -117.855619
where:
bonds (distance) C4'-P energy: -22.880
bonds (distance) P-C4' energy: -26.561
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -16.556
tors. eta vs tors. theta energy: -22.746
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -575.945371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.945371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.057890 (E_RNA)
where:
Base-Base interactions energy: -394.999
where: short stacking energy: -180.299
Base-Backbone interact. energy: -0.517
local terms energy: -183.539680
where:
bonds (distance) C4'-P energy: -34.957
bonds (distance) P-C4' energy: -36.295
flat angles C4'-P-C4' energy: -42.260
flat angles P-C4'-P energy: -15.242
tors. eta vs tors. theta energy: -54.786
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -540.542781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.542781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.050389 (E_RNA)
where:
Base-Base interactions energy: -367.644
where: short stacking energy: -160.752
Base-Backbone interact. energy: -0.128
local terms energy: -175.278315
where:
bonds (distance) C4'-P energy: -28.577
bonds (distance) P-C4' energy: -35.604
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -26.316
tors. eta vs tors. theta energy: -50.588
Dist. restrs. and SS energy: 2.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -533.991977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.991977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.574543 (E_RNA)
where:
Base-Base interactions energy: -366.168
where: short stacking energy: -162.032
Base-Backbone interact. energy: 0.103
local terms energy: -169.509373
where:
bonds (distance) C4'-P energy: -26.305
bonds (distance) P-C4' energy: -33.323
flat angles C4'-P-C4' energy: -35.703
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -48.648
Dist. restrs. and SS energy: 1.583 (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: 10
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -520.402301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.402301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.309213 (E_RNA)
where:
Base-Base interactions energy: -354.775
where: short stacking energy: -162.065
Base-Backbone interact. energy: -0.004
local terms energy: -167.530323
where:
bonds (distance) C4'-P energy: -28.145
bonds (distance) P-C4' energy: -32.078
flat angles C4'-P-C4' energy: -30.868
flat angles P-C4'-P energy: -24.664
tors. eta vs tors. theta energy: -51.775
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -477.200668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.200668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.518168 (E_RNA)
where:
Base-Base interactions energy: -321.868
where: short stacking energy: -152.559
Base-Backbone interact. energy: 0.003
local terms energy: -157.652848
where:
bonds (distance) C4'-P energy: -23.928
bonds (distance) P-C4' energy: -33.950
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -24.181
tors. eta vs tors. theta energy: -45.663
Dist. restrs. and SS energy: 2.317 (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: 2
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -527.719647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.719647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.079011 (E_RNA)
where:
Base-Base interactions energy: -356.003
where: short stacking energy: -147.946
Base-Backbone interact. energy: -1.140
local terms energy: -172.935760
where:
bonds (distance) C4'-P energy: -33.517
bonds (distance) P-C4' energy: -31.185
flat angles C4'-P-C4' energy: -32.093
flat angles P-C4'-P energy: -24.177
tors. eta vs tors. theta energy: -51.964
Dist. restrs. and SS energy: 2.359 (S_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: -403.437882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.437882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.041609 (E_RNA)
where:
Base-Base interactions energy: -263.228
where: short stacking energy: -128.908
Base-Backbone interact. energy: -0.135
local terms energy: -142.679076
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -24.728
flat angles C4'-P-C4' energy: -29.187
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -39.278
Dist. restrs. and SS energy: 2.604 (S_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: 352
Temperature: 1.250000
Total energy: -346.310584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.310584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.004417 (E_RNA)
where:
Base-Base interactions energy: -215.858
where: short stacking energy: -118.989
Base-Backbone interact. energy: -0.609
local terms energy: -131.538004
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -26.609
flat angles C4'-P-C4' energy: -32.893
flat angles P-C4'-P energy: -16.630
tors. eta vs tors. theta energy: -31.535
Dist. restrs. and SS energy: 1.694 (S_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: 352
Temperature: 1.300000
Total energy: -388.211814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.211814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.491039 (E_RNA)
where:
Base-Base interactions energy: -244.981
where: short stacking energy: -103.720
Base-Backbone interact. energy: -0.566
local terms energy: -144.943357
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -40.911
flat angles C4'-P-C4' energy: -24.809
flat angles P-C4'-P energy: -25.310
tors. eta vs tors. theta energy: -27.344
Dist. restrs. and SS energy: 2.279 (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: 4
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -331.117755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.117755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.785448 (E_RNA)
where:
Base-Base interactions energy: -209.020
where: short stacking energy: -95.725
Base-Backbone interact. energy: -1.190
local terms energy: -123.575760
where:
bonds (distance) C4'-P energy: -27.267
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -11.398
tors. eta vs tors. theta energy: -22.392
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -583.690152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.690152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.139579 (E_RNA)
where:
Base-Base interactions energy: -407.816
where: short stacking energy: -184.563
Base-Backbone interact. energy: -0.238
local terms energy: -180.047303
where:
bonds (distance) C4'-P energy: -35.487
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -39.142
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -53.531
Dist. restrs. and SS energy: 2.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -544.290055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.290055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.027662 (E_RNA)
where:
Base-Base interactions energy: -371.295
where: short stacking energy: -155.943
Base-Backbone interact. energy: -0.031
local terms energy: -175.701351
where:
bonds (distance) C4'-P energy: -40.817
bonds (distance) P-C4' energy: -31.854
flat angles C4'-P-C4' energy: -31.797
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -49.263
Dist. restrs. and SS energy: 2.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -538.964922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.964922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.935519 (E_RNA)
where:
Base-Base interactions energy: -366.022
where: short stacking energy: -165.129
Base-Backbone interact. energy: 0.141
local terms energy: -175.054855
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -34.325
flat angles C4'-P-C4' energy: -34.731
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -50.992
Dist. restrs. and SS energy: 1.971 (S_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: 353
Temperature: 1.050000
Total energy: -542.048529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.048529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.917824 (E_RNA)
where:
Base-Base interactions energy: -362.999
where: short stacking energy: -161.774
Base-Backbone interact. energy: -1.276
local terms energy: -181.642963
where:
bonds (distance) C4'-P energy: -34.103
bonds (distance) P-C4' energy: -36.420
flat angles C4'-P-C4' energy: -36.787
flat angles P-C4'-P energy: -23.184
tors. eta vs tors. theta energy: -51.149
Dist. restrs. and SS energy: 3.869 (S_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: 353
Temperature: 1.100000
Total energy: -454.292969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.292969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.322654 (E_RNA)
where:
Base-Base interactions energy: -286.136
where: short stacking energy: -132.859
Base-Backbone interact. energy: -0.773
local terms energy: -170.413744
where:
bonds (distance) C4'-P energy: -35.846
bonds (distance) P-C4' energy: -33.717
flat angles C4'-P-C4' energy: -36.184
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -41.603
Dist. restrs. and SS energy: 3.030 (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: 2
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -521.195134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.195134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.390993 (E_RNA)
where:
Base-Base interactions energy: -349.773
where: short stacking energy: -166.715
Base-Backbone interact. energy: -0.027
local terms energy: -173.591202
where:
bonds (distance) C4'-P energy: -28.104
bonds (distance) P-C4' energy: -35.583
flat angles C4'-P-C4' energy: -33.952
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -52.576
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -378.611739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.611739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.372094 (E_RNA)
where:
Base-Base interactions energy: -231.214
where: short stacking energy: -108.328
Base-Backbone interact. energy: -0.159
local terms energy: -148.998597
where:
bonds (distance) C4'-P energy: -23.683
bonds (distance) P-C4' energy: -35.946
flat angles C4'-P-C4' energy: -39.006
flat angles P-C4'-P energy: -13.511
tors. eta vs tors. theta energy: -36.852
Dist. restrs. and SS energy: 1.760 (S_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: 353
Temperature: 1.250000
Total energy: -373.146185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.146185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.522251 (E_RNA)
where:
Base-Base interactions energy: -238.189
where: short stacking energy: -103.813
Base-Backbone interact. energy: 1.035
local terms energy: -138.368313
where:
bonds (distance) C4'-P energy: -24.766
bonds (distance) P-C4' energy: -35.168
flat angles C4'-P-C4' energy: -28.129
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -30.287
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -271.294965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.294965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.232572 (E_RNA)
where:
Base-Base interactions energy: -162.551
where: short stacking energy: -75.680
Base-Backbone interact. energy: -0.006
local terms energy: -110.675937
where:
bonds (distance) C4'-P energy: -22.708
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -26.119
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -12.532
Dist. restrs. and SS energy: 1.938 (S_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: 353
Temperature: 1.350000
Total energy: -311.573996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.573996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.467035 (E_RNA)
where:
Base-Base interactions energy: -195.250
where: short stacking energy: -88.799
Base-Backbone interact. energy: 0.344
local terms energy: -118.560855
where:
bonds (distance) C4'-P energy: -21.777
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -34.246
flat angles P-C4'-P energy: -11.160
tors. eta vs tors. theta energy: -22.858
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 8
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -562.572408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.572408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.216794 (E_RNA)
where:
Base-Base interactions energy: -385.039
where: short stacking energy: -161.023
Base-Backbone interact. energy: -0.411
local terms energy: -179.766214
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -39.384
flat angles C4'-P-C4' energy: -36.554
flat angles P-C4'-P energy: -24.996
tors. eta vs tors. theta energy: -51.100
Dist. restrs. and SS energy: 2.644 (S_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: 354
Temperature: 0.950000
Total energy: -558.433265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.433265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.742518 (E_RNA)
where:
Base-Base interactions energy: -375.564
where: short stacking energy: -160.175
Base-Backbone interact. energy: -0.508
local terms energy: -184.768466
where:
bonds (distance) C4'-P energy: -31.740
bonds (distance) P-C4' energy: -36.672
flat angles C4'-P-C4' energy: -35.587
flat angles P-C4'-P energy: -30.001
tors. eta vs tors. theta energy: -50.768
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -515.944579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.944579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.577751 (E_RNA)
where:
Base-Base interactions energy: -343.228
where: short stacking energy: -147.321
Base-Backbone interact. energy: -0.468
local terms energy: -173.967900
where:
bonds (distance) C4'-P energy: -32.465
bonds (distance) P-C4' energy: -38.151
flat angles C4'-P-C4' energy: -32.598
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -46.649
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -535.528603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.528603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.034397 (E_RNA)
where:
Base-Base interactions energy: -354.127
where: short stacking energy: -164.300
Base-Backbone interact. energy: -0.956
local terms energy: -182.951770
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -35.810
flat angles C4'-P-C4' energy: -38.624
flat angles P-C4'-P energy: -23.851
tors. eta vs tors. theta energy: -52.421
Dist. restrs. and SS energy: 2.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -530.083408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.083408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.647685 (E_RNA)
where:
Base-Base interactions energy: -368.893
where: short stacking energy: -158.920
Base-Backbone interact. energy: -0.388
local terms energy: -163.497579
where:
bonds (distance) C4'-P energy: -31.700
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -52.267
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -479.246286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.246286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.427319 (E_RNA)
where:
Base-Base interactions energy: -341.165
where: short stacking energy: -150.389
Base-Backbone interact. energy: -0.110
local terms energy: -139.153125
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -23.608
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -47.439
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -399.819294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.819294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.653929 (E_RNA)
where:
Base-Base interactions energy: -252.604
where: short stacking energy: -116.771
Base-Backbone interact. energy: -0.616
local terms energy: -148.844951
where:
bonds (distance) C4'-P energy: -24.920
bonds (distance) P-C4' energy: -30.461
flat angles C4'-P-C4' energy: -26.911
flat angles P-C4'-P energy: -30.872
tors. eta vs tors. theta energy: -35.682
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -358.160853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.160853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.609929 (E_RNA)
where:
Base-Base interactions energy: -226.178
where: short stacking energy: -101.807
Base-Backbone interact. energy: -0.727
local terms energy: -133.704085
where:
bonds (distance) C4'-P energy: -27.991
bonds (distance) P-C4' energy: -33.748
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -22.911
Dist. restrs. and SS energy: 2.449 (S_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: 354
Temperature: 1.300000
Total energy: -325.957074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.957074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.606863 (E_RNA)
where:
Base-Base interactions energy: -207.966
where: short stacking energy: -91.379
Base-Backbone interact. energy: -0.703
local terms energy: -119.758304
where:
bonds (distance) C4'-P energy: -25.288
bonds (distance) P-C4' energy: -28.456
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -17.549
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -274.232568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.232568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.282821 (E_RNA)
where:
Base-Base interactions energy: -158.925
where: short stacking energy: -80.182
Base-Backbone interact. energy: -0.295
local terms energy: -116.600334
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -28.079
flat angles C4'-P-C4' energy: -25.262
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -15.811
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 8
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -564.995086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.995086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.020107 (E_RNA)
where:
Base-Base interactions energy: -376.159
where: short stacking energy: -166.557
Base-Backbone interact. energy: -0.511
local terms energy: -190.350440
where:
bonds (distance) C4'-P energy: -32.959
bonds (distance) P-C4' energy: -39.094
flat angles C4'-P-C4' energy: -40.294
flat angles P-C4'-P energy: -26.053
tors. eta vs tors. theta energy: -51.951
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -536.126122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.126122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.225630 (E_RNA)
where:
Base-Base interactions energy: -364.114
where: short stacking energy: -170.089
Base-Backbone interact. energy: -0.606
local terms energy: -174.166239
where:
bonds (distance) C4'-P energy: -29.519
bonds (distance) P-C4' energy: -38.478
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -50.424
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -540.005454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.005454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.210993 (E_RNA)
where:
Base-Base interactions energy: -374.397
where: short stacking energy: -157.873
Base-Backbone interact. energy: -0.618
local terms energy: -169.305856
where:
bonds (distance) C4'-P energy: -36.361
bonds (distance) P-C4' energy: -32.022
flat angles C4'-P-C4' energy: -29.417
flat angles P-C4'-P energy: -26.733
tors. eta vs tors. theta energy: -44.772
Dist. restrs. and SS energy: 3.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -532.464377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.464377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.927119 (E_RNA)
where:
Base-Base interactions energy: -364.939
where: short stacking energy: -156.043
Base-Backbone interact. energy: 0.606
local terms energy: -169.593724
where:
bonds (distance) C4'-P energy: -29.910
bonds (distance) P-C4' energy: -36.863
flat angles C4'-P-C4' energy: -32.555
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -46.219
Dist. restrs. and SS energy: 1.463 (S_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: 355
Temperature: 1.100000
Total energy: -487.366085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.366085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.696612 (E_RNA)
where:
Base-Base interactions energy: -340.368
where: short stacking energy: -143.920
Base-Backbone interact. energy: -0.059
local terms energy: -148.270428
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -22.886
flat angles C4'-P-C4' energy: -27.454
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -49.050
Dist. restrs. and SS energy: 1.331 (S_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: 355
Temperature: 1.150000
Total energy: -502.160065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.160065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.004299 (E_RNA)
where:
Base-Base interactions energy: -335.853
where: short stacking energy: -158.137
Base-Backbone interact. energy: -0.032
local terms energy: -168.343210
where:
bonds (distance) C4'-P energy: -36.633
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -30.453
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -49.534
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -386.243588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.243588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.793576 (E_RNA)
where:
Base-Base interactions energy: -260.392
where: short stacking energy: -117.278
Base-Backbone interact. energy: -0.869
local terms energy: -127.532741
where:
bonds (distance) C4'-P energy: -28.713
bonds (distance) P-C4' energy: -23.704
flat angles C4'-P-C4' energy: -25.361
flat angles P-C4'-P energy: -18.369
tors. eta vs tors. theta energy: -31.385
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -363.999181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.999181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.752057 (E_RNA)
where:
Base-Base interactions energy: -238.854
where: short stacking energy: -106.672
Base-Backbone interact. energy: -0.241
local terms energy: -127.656153
where:
bonds (distance) C4'-P energy: -31.321
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -24.691
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -22.861
Dist. restrs. and SS energy: 2.753 (S_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: 355
Temperature: 1.300000
Total energy: -312.005181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.005181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.548409 (E_RNA)
where:
Base-Base interactions energy: -198.880
where: short stacking energy: -105.856
Base-Backbone interact. energy: -1.099
local terms energy: -114.569608
where:
bonds (distance) C4'-P energy: -28.076
bonds (distance) P-C4' energy: -27.095
flat angles C4'-P-C4' energy: -20.734
flat angles P-C4'-P energy: -15.952
tors. eta vs tors. theta energy: -22.714
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -238.073188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.073188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.525307 (E_RNA)
where:
Base-Base interactions energy: -141.942
where: short stacking energy: -81.563
Base-Backbone interact. energy: 0.180
local terms energy: -100.762924
where:
bonds (distance) C4'-P energy: -32.321
bonds (distance) P-C4' energy: -22.170
flat angles C4'-P-C4' energy: -18.612
flat angles P-C4'-P energy: -15.691
tors. eta vs tors. theta energy: -11.969
Dist. restrs. and SS energy: 4.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 5
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -545.875598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.875598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.719443 (E_RNA)
where:
Base-Base interactions energy: -373.353
where: short stacking energy: -160.755
Base-Backbone interact. energy: -0.302
local terms energy: -176.915735
where:
bonds (distance) C4'-P energy: -32.024
bonds (distance) P-C4' energy: -32.289
flat angles C4'-P-C4' energy: -36.906
flat angles P-C4'-P energy: -25.595
tors. eta vs tors. theta energy: -50.101
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -563.268236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.268236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.770174 (E_RNA)
where:
Base-Base interactions energy: -381.770
where: short stacking energy: -157.421
Base-Backbone interact. energy: -1.146
local terms energy: -182.854026
where:
bonds (distance) C4'-P energy: -34.397
bonds (distance) P-C4' energy: -34.248
flat angles C4'-P-C4' energy: -35.275
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -54.461
Dist. restrs. and SS energy: 2.502 (S_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: 356
Temperature: 1.000000
Total energy: -549.155342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.155342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.116859 (E_RNA)
where:
Base-Base interactions energy: -364.704
where: short stacking energy: -151.077
Base-Backbone interact. energy: -0.761
local terms energy: -185.651086
where:
bonds (distance) C4'-P energy: -35.296
bonds (distance) P-C4' energy: -36.187
flat angles C4'-P-C4' energy: -35.865
flat angles P-C4'-P energy: -31.033
tors. eta vs tors. theta energy: -47.270
Dist. restrs. and SS energy: 1.962 (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: 2
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -515.111341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.111341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.475792 (E_RNA)
where:
Base-Base interactions energy: -342.512
where: short stacking energy: -157.361
Base-Backbone interact. energy: -0.121
local terms energy: -174.842919
where:
bonds (distance) C4'-P energy: -32.184
bonds (distance) P-C4' energy: -30.859
flat angles C4'-P-C4' energy: -39.600
flat angles P-C4'-P energy: -18.909
tors. eta vs tors. theta energy: -53.290
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -512.890479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.890479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.897943 (E_RNA)
where:
Base-Base interactions energy: -353.977
where: short stacking energy: -152.912
Base-Backbone interact. energy: -0.122
local terms energy: -159.798355
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -31.504
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -23.096
tors. eta vs tors. theta energy: -49.259
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -472.580864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.580864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.844071 (E_RNA)
where:
Base-Base interactions energy: -319.276
where: short stacking energy: -128.305
Base-Backbone interact. energy: -0.089
local terms energy: -155.478837
where:
bonds (distance) C4'-P energy: -23.865
bonds (distance) P-C4' energy: -31.153
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -46.318
Dist. restrs. and SS energy: 2.263 (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: 4
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -387.037351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.037351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.353043 (E_RNA)
where:
Base-Base interactions energy: -246.695
where: short stacking energy: -106.600
Base-Backbone interact. energy: -0.322
local terms energy: -141.336504
where:
bonds (distance) C4'-P energy: -36.481
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -33.734
flat angles P-C4'-P energy: -14.552
tors. eta vs tors. theta energy: -27.598
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -360.999838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.999838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.432139 (E_RNA)
where:
Base-Base interactions energy: -225.653
where: short stacking energy: -93.764
Base-Backbone interact. energy: 0.892
local terms energy: -138.670946
where:
bonds (distance) C4'-P energy: -21.572
bonds (distance) P-C4' energy: -35.223
flat angles C4'-P-C4' energy: -34.338
flat angles P-C4'-P energy: -26.128
tors. eta vs tors. theta energy: -21.410
Dist. restrs. and SS energy: 2.432 (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: 356
Temperature: 1.300000
Total energy: -328.898306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.898306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.522690 (E_RNA)
where:
Base-Base interactions energy: -211.113
where: short stacking energy: -92.831
Base-Backbone interact. energy: -0.835
local terms energy: -120.574921
where:
bonds (distance) C4'-P energy: -23.410
bonds (distance) P-C4' energy: -28.129
flat angles C4'-P-C4' energy: -33.960
flat angles P-C4'-P energy: -17.841
tors. eta vs tors. theta energy: -17.234
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -249.015150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.015150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.378315 (E_RNA)
where:
Base-Base interactions energy: -151.632
where: short stacking energy: -72.282
Base-Backbone interact. energy: -1.952
local terms energy: -99.794153
where:
bonds (distance) C4'-P energy: -32.787
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -18.834
flat angles P-C4'-P energy: -16.807
tors. eta vs tors. theta energy: -6.600
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)
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==================================
temp. level: 1, replica: 5
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -541.904508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.904508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.876916 (E_RNA)
where:
Base-Base interactions energy: -369.390
where: short stacking energy: -166.012
Base-Backbone interact. energy: -0.436
local terms energy: -174.879772
where:
bonds (distance) C4'-P energy: -32.984
bonds (distance) P-C4' energy: -33.241
flat angles C4'-P-C4' energy: -29.881
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -53.702
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -555.163438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.163438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.693640 (E_RNA)
where:
Base-Base interactions energy: -384.380
where: short stacking energy: -158.408
Base-Backbone interact. energy: 0.254
local terms energy: -172.567295
where:
bonds (distance) C4'-P energy: -35.813
bonds (distance) P-C4' energy: -31.799
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -26.483
tors. eta vs tors. theta energy: -46.528
Dist. restrs. and SS energy: 1.530 (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: 1
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -522.687263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.687263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.887236 (E_RNA)
where:
Base-Base interactions energy: -362.648
where: short stacking energy: -147.390
Base-Backbone interact. energy: 1.087
local terms energy: -164.833257
where:
bonds (distance) C4'-P energy: -29.370
bonds (distance) P-C4' energy: -35.169
flat angles C4'-P-C4' energy: -36.113
flat angles P-C4'-P energy: -16.351
tors. eta vs tors. theta energy: -47.831
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -532.040961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.040961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.295280 (E_RNA)
where:
Base-Base interactions energy: -367.046
where: short stacking energy: -164.210
Base-Backbone interact. energy: -0.260
local terms energy: -166.989162
where:
bonds (distance) C4'-P energy: -30.551
bonds (distance) P-C4' energy: -32.778
flat angles C4'-P-C4' energy: -33.377
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -47.749
Dist. restrs. and SS energy: 2.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -492.086419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.086419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.880504 (E_RNA)
where:
Base-Base interactions energy: -344.127
where: short stacking energy: -153.253
Base-Backbone interact. energy: 0.481
local terms energy: -151.311648
where:
bonds (distance) C4'-P energy: -30.789
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -35.001
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -35.388
Dist. restrs. and SS energy: 2.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -478.692109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.692109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.934109 (E_RNA)
where:
Base-Base interactions energy: -320.202
where: short stacking energy: -128.812
Base-Backbone interact. energy: -0.498
local terms energy: -160.234240
where:
bonds (distance) C4'-P energy: -30.024
bonds (distance) P-C4' energy: -34.486
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -38.305
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -374.251930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.251930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.039566 (E_RNA)
where:
Base-Base interactions energy: -251.264
where: short stacking energy: -111.769
Base-Backbone interact. energy: -0.271
local terms energy: -125.504602
where:
bonds (distance) C4'-P energy: -17.532
bonds (distance) P-C4' energy: -35.487
flat angles C4'-P-C4' energy: -25.658
flat angles P-C4'-P energy: -16.626
tors. eta vs tors. theta energy: -30.201
Dist. restrs. and SS energy: 2.788 (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: 6
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -402.349121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.349121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.479867 (E_RNA)
where:
Base-Base interactions energy: -260.175
where: short stacking energy: -115.616
Base-Backbone interact. energy: -0.375
local terms energy: -143.929540
where:
bonds (distance) C4'-P energy: -31.517
bonds (distance) P-C4' energy: -34.596
flat angles C4'-P-C4' energy: -29.341
flat angles P-C4'-P energy: -20.065
tors. eta vs tors. theta energy: -28.410
Dist. restrs. and SS energy: 2.131 (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: 9
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -369.873662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.873662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.850494 (E_RNA)
where:
Base-Base interactions energy: -225.413
where: short stacking energy: -110.984
Base-Backbone interact. energy: -0.350
local terms energy: -146.087054
where:
bonds (distance) C4'-P energy: -31.609
bonds (distance) P-C4' energy: -34.896
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -31.175
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -217.860992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.860992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.699824 (E_RNA)
where:
Base-Base interactions energy: -118.679
where: short stacking energy: -55.475
Base-Backbone interact. energy: 1.054
local terms energy: -103.074641
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -33.358
flat angles C4'-P-C4' energy: -22.217
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -0.762
Dist. restrs. and SS energy: 2.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 8
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -577.247034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.247034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.632320 (E_RNA)
where:
Base-Base interactions energy: -399.804
where: short stacking energy: -168.743
Base-Backbone interact. energy: -1.345
local terms energy: -177.483987
where:
bonds (distance) C4'-P energy: -27.924
bonds (distance) P-C4' energy: -35.891
flat angles C4'-P-C4' energy: -38.155
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -53.407
Dist. restrs. and SS energy: 1.385 (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: 5
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -521.295178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.295178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.877673 (E_RNA)
where:
Base-Base interactions energy: -357.081
where: short stacking energy: -146.339
Base-Backbone interact. energy: -0.337
local terms energy: -165.490941
where:
bonds (distance) C4'-P energy: -29.119
bonds (distance) P-C4' energy: -27.370
flat angles C4'-P-C4' energy: -35.090
flat angles P-C4'-P energy: -28.428
tors. eta vs tors. theta energy: -45.485
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -534.658975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.658975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.245006 (E_RNA)
where:
Base-Base interactions energy: -369.703
where: short stacking energy: -162.024
Base-Backbone interact. energy: -0.643
local terms energy: -166.898812
where:
bonds (distance) C4'-P energy: -31.771
bonds (distance) P-C4' energy: -25.127
flat angles C4'-P-C4' energy: -35.300
flat angles P-C4'-P energy: -24.584
tors. eta vs tors. theta energy: -50.116
Dist. restrs. and SS energy: 2.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -532.557382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.557382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.580668 (E_RNA)
where:
Base-Base interactions energy: -362.747
where: short stacking energy: -148.897
Base-Backbone interact. energy: -0.520
local terms energy: -171.313191
where:
bonds (distance) C4'-P energy: -37.463
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -34.774
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -52.840
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -506.818172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.818172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.795140 (E_RNA)
where:
Base-Base interactions energy: -346.518
where: short stacking energy: -138.192
Base-Backbone interact. energy: 1.465
local terms energy: -164.741894
where:
bonds (distance) C4'-P energy: -30.573
bonds (distance) P-C4' energy: -33.198
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -25.099
tors. eta vs tors. theta energy: -41.463
Dist. restrs. and SS energy: 2.977 (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: 10
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -485.294625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.294625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.207890 (E_RNA)
where:
Base-Base interactions energy: -331.447
where: short stacking energy: -151.644
Base-Backbone interact. energy: -0.284
local terms energy: -158.572474
where:
bonds (distance) C4'-P energy: -27.867
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -32.082
flat angles P-C4'-P energy: -21.589
tors. eta vs tors. theta energy: -49.728
Dist. restrs. and SS energy: 1.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.096 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -378.797673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.797673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.529437 (E_RNA)
where:
Base-Base interactions energy: -255.629
where: short stacking energy: -110.429
Base-Backbone interact. energy: -0.437
local terms energy: -124.463070
where:
bonds (distance) C4'-P energy: -25.706
bonds (distance) P-C4' energy: -31.721
flat angles C4'-P-C4' energy: -28.680
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -25.156
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -327.928881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.928881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.288765 (E_RNA)
where:
Base-Base interactions energy: -211.563
where: short stacking energy: -93.771
Base-Backbone interact. energy: -0.640
local terms energy: -119.085783
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -24.082
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -15.434
tors. eta vs tors. theta energy: -19.521
Dist. restrs. and SS energy: 3.360 (S_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: 358
Temperature: 1.300000
Total energy: -323.824317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.824317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.125882 (E_RNA)
where:
Base-Base interactions energy: -196.809
where: short stacking energy: -97.627
Base-Backbone interact. energy: -0.128
local terms energy: -129.189073
where:
bonds (distance) C4'-P energy: -22.946
bonds (distance) P-C4' energy: -29.489
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -18.427
tors. eta vs tors. theta energy: -25.914
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -241.430452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.430452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.603825 (E_RNA)
where:
Base-Base interactions energy: -150.023
where: short stacking energy: -57.668
Base-Backbone interact. energy: -0.742
local terms energy: -97.838928
where:
bonds (distance) C4'-P energy: -18.773
bonds (distance) P-C4' energy: -30.938
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -11.188
tors. eta vs tors. theta energy: -6.638
Dist. restrs. and SS energy: 7.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 8
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -576.874291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.874291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.893724 (E_RNA)
where:
Base-Base interactions energy: -385.542
where: short stacking energy: -161.403
Base-Backbone interact. energy: -0.797
local terms energy: -193.554777
where:
bonds (distance) C4'-P energy: -33.927
bonds (distance) P-C4' energy: -37.121
flat angles C4'-P-C4' energy: -40.826
flat angles P-C4'-P energy: -27.232
tors. eta vs tors. theta energy: -54.449
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -539.595719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.595719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.930538 (E_RNA)
where:
Base-Base interactions energy: -370.816
where: short stacking energy: -164.298
Base-Backbone interact. energy: -0.206
local terms energy: -169.908439
where:
bonds (distance) C4'-P energy: -29.776
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -37.405
flat angles P-C4'-P energy: -20.349
tors. eta vs tors. theta energy: -49.527
Dist. restrs. and SS energy: 1.335 (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: 5
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -525.714626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.714626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.805685 (E_RNA)
where:
Base-Base interactions energy: -353.797
where: short stacking energy: -153.065
Base-Backbone interact. energy: -0.680
local terms energy: -173.328709
where:
bonds (distance) C4'-P energy: -33.983
bonds (distance) P-C4' energy: -35.709
flat angles C4'-P-C4' energy: -35.719
flat angles P-C4'-P energy: -25.389
tors. eta vs tors. theta energy: -42.529
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -530.248732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.248732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.902037 (E_RNA)
where:
Base-Base interactions energy: -358.196
where: short stacking energy: -150.025
Base-Backbone interact. energy: -0.273
local terms energy: -173.747893
where:
bonds (distance) C4'-P energy: -30.530
bonds (distance) P-C4' energy: -35.873
flat angles C4'-P-C4' energy: -35.309
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -48.474
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -511.003552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.003552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.668518 (E_RNA)
where:
Base-Base interactions energy: -357.802
where: short stacking energy: -149.232
Base-Backbone interact. energy: -0.044
local terms energy: -154.822284
where:
bonds (distance) C4'-P energy: -30.812
bonds (distance) P-C4' energy: -19.402
flat angles C4'-P-C4' energy: -31.627
flat angles P-C4'-P energy: -26.245
tors. eta vs tors. theta energy: -46.737
Dist. restrs. and SS energy: 1.665 (S_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: 359
Temperature: 1.150000
Total energy: -456.695912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.695912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.903440 (E_RNA)
where:
Base-Base interactions energy: -314.700
where: short stacking energy: -144.243
Base-Backbone interact. energy: -0.023
local terms energy: -144.180787
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -25.632
flat angles P-C4'-P energy: -19.977
tors. eta vs tors. theta energy: -43.829
Dist. restrs. and SS energy: 2.208 (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: 6
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -383.696001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.696001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.903246 (E_RNA)
where:
Base-Base interactions energy: -252.964
where: short stacking energy: -109.617
Base-Backbone interact. energy: -0.714
local terms energy: -133.225934
where:
bonds (distance) C4'-P energy: -22.497
bonds (distance) P-C4' energy: -30.536
flat angles C4'-P-C4' energy: -28.008
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -27.850
Dist. restrs. and SS energy: 3.207 (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: 9
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -327.553905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.553905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.766533 (E_RNA)
where:
Base-Base interactions energy: -199.376
where: short stacking energy: -99.586
Base-Backbone interact. energy: -0.158
local terms energy: -130.232212
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -33.819
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -17.295
tors. eta vs tors. theta energy: -21.843
Dist. restrs. and SS energy: 2.213 (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: 4
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -316.700221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.700221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.698273 (E_RNA)
where:
Base-Base interactions energy: -195.355
where: short stacking energy: -88.612
Base-Backbone interact. energy: -0.348
local terms energy: -123.995132
where:
bonds (distance) C4'-P energy: -28.627
bonds (distance) P-C4' energy: -29.645
flat angles C4'-P-C4' energy: -27.947
flat angles P-C4'-P energy: -15.320
tors. eta vs tors. theta energy: -22.456
Dist. restrs. and SS energy: 2.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -258.466297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.466297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.104124 (E_RNA)
where:
Base-Base interactions energy: -139.192
where: short stacking energy: -72.363
Base-Backbone interact. energy: -1.229
local terms energy: -121.683610
where:
bonds (distance) C4'-P energy: -27.809
bonds (distance) P-C4' energy: -33.158
flat angles C4'-P-C4' energy: -32.431
flat angles P-C4'-P energy: -13.087
tors. eta vs tors. theta energy: -15.199
Dist. restrs. and SS energy: 3.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 8
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -567.738731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.738731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.501830 (E_RNA)
where:
Base-Base interactions energy: -389.597
where: short stacking energy: -163.254
Base-Backbone interact. energy: -0.582
local terms energy: -180.322939
where:
bonds (distance) C4'-P energy: -25.819
bonds (distance) P-C4' energy: -34.462
flat angles C4'-P-C4' energy: -37.420
flat angles P-C4'-P energy: -29.630
tors. eta vs tors. theta energy: -52.992
Dist. restrs. and SS energy: 2.763 (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: 3
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -539.979839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.979839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.836705 (E_RNA)
where:
Base-Base interactions energy: -376.933
where: short stacking energy: -162.712
Base-Backbone interact. energy: -0.307
local terms energy: -164.597400
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -35.681
flat angles C4'-P-C4' energy: -35.403
flat angles P-C4'-P energy: -20.906
tors. eta vs tors. theta energy: -48.260
Dist. restrs. and SS energy: 1.857 (S_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: 360
Temperature: 1.000000
Total energy: -547.872354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.872354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.430227 (E_RNA)
where:
Base-Base interactions energy: -374.683
where: short stacking energy: -160.445
Base-Backbone interact. energy: -0.374
local terms energy: -174.372610
where:
bonds (distance) C4'-P energy: -29.777
bonds (distance) P-C4' energy: -38.398
flat angles C4'-P-C4' energy: -33.348
flat angles P-C4'-P energy: -25.948
tors. eta vs tors. theta energy: -46.902
Dist. restrs. and SS energy: 1.558 (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: 5
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -517.242030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.242030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.970011 (E_RNA)
where:
Base-Base interactions energy: -361.793
where: short stacking energy: -156.108
Base-Backbone interact. energy: -0.541
local terms energy: -156.636274
where:
bonds (distance) C4'-P energy: -31.272
bonds (distance) P-C4' energy: -36.803
flat angles C4'-P-C4' energy: -28.624
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: -48.259
Dist. restrs. and SS energy: 1.728 (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: 10
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -469.004723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.004723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.941077 (E_RNA)
where:
Base-Base interactions energy: -317.433
where: short stacking energy: -127.637
Base-Backbone interact. energy: -0.060
local terms energy: -154.610458
where:
bonds (distance) C4'-P energy: -27.885
bonds (distance) P-C4' energy: -29.517
flat angles C4'-P-C4' energy: -33.835
flat angles P-C4'-P energy: -24.124
tors. eta vs tors. theta energy: -39.250
Dist. restrs. and SS energy: 2.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -489.318303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.318303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.426742 (E_RNA)
where:
Base-Base interactions energy: -344.613
where: short stacking energy: -144.382
Base-Backbone interact. energy: -0.072
local terms energy: -152.889526
where:
bonds (distance) C4'-P energy: -27.038
bonds (distance) P-C4' energy: -22.042
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -24.066
tors. eta vs tors. theta energy: -47.591
Dist. restrs. and SS energy: 3.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.148 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -412.804164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.804164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.060964 (E_RNA)
where:
Base-Base interactions energy: -270.029
where: short stacking energy: -109.707
Base-Backbone interact. energy: -0.085
local terms energy: -145.946422
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -37.035
flat angles C4'-P-C4' energy: -37.955
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -30.486
Dist. restrs. and SS energy: 3.257 (S_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: 360
Temperature: 1.250000
Total energy: -364.594740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.594740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.427089 (E_RNA)
where:
Base-Base interactions energy: -224.122
where: short stacking energy: -104.080
Base-Backbone interact. energy: -0.364
local terms energy: -142.941259
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -30.542
flat angles C4'-P-C4' energy: -29.516
flat angles P-C4'-P energy: -28.428
tors. eta vs tors. theta energy: -25.907
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -294.665466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.665466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.149654 (E_RNA)
where:
Base-Base interactions energy: -184.143
where: short stacking energy: -86.943
Base-Backbone interact. energy: -0.378
local terms energy: -111.629253
where:
bonds (distance) C4'-P energy: -33.805
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -14.914
flat angles P-C4'-P energy: -17.417
tors. eta vs tors. theta energy: -17.233
Dist. restrs. and SS energy: 1.484 (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: 4
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -306.345574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.345574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.590422 (E_RNA)
where:
Base-Base interactions energy: -190.436
where: short stacking energy: -82.274
Base-Backbone interact. energy: -0.360
local terms energy: -117.795264
where:
bonds (distance) C4'-P energy: -21.267
bonds (distance) P-C4' energy: -31.399
flat angles C4'-P-C4' energy: -27.636
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -17.740
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 8
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -579.487473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.487473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.375407 (E_RNA)
where:
Base-Base interactions energy: -399.631
where: short stacking energy: -174.155
Base-Backbone interact. energy: 0.364
local terms energy: -182.108562
where:
bonds (distance) C4'-P energy: -33.873
bonds (distance) P-C4' energy: -40.179
flat angles C4'-P-C4' energy: -34.158
flat angles P-C4'-P energy: -25.808
tors. eta vs tors. theta energy: -48.091
Dist. restrs. and SS energy: 1.888 (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: 2
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -556.019509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.019509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.513146 (E_RNA)
where:
Base-Base interactions energy: -377.911
where: short stacking energy: -161.270
Base-Backbone interact. energy: -0.794
local terms energy: -178.808534
where:
bonds (distance) C4'-P energy: -32.273
bonds (distance) P-C4' energy: -36.982
flat angles C4'-P-C4' energy: -39.709
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -48.415
Dist. restrs. and SS energy: 1.494 (S_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: -535.792354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.792354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.230767 (E_RNA)
where:
Base-Base interactions energy: -364.378
where: short stacking energy: -158.912
Base-Backbone interact. energy: -0.074
local terms energy: -173.779041
where:
bonds (distance) C4'-P energy: -37.157
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -52.837
Dist. restrs. and SS energy: 2.438 (S_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: 361
Temperature: 1.050000
Total energy: -518.193498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.193498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.220320 (E_RNA)
where:
Base-Base interactions energy: -346.085
where: short stacking energy: -156.820
Base-Backbone interact. energy: -0.343
local terms energy: -173.791942
where:
bonds (distance) C4'-P energy: -32.247
bonds (distance) P-C4' energy: -32.943
flat angles C4'-P-C4' energy: -37.849
flat angles P-C4'-P energy: -26.097
tors. eta vs tors. theta energy: -44.656
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -482.979027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.979027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.505137 (E_RNA)
where:
Base-Base interactions energy: -321.681
where: short stacking energy: -142.520
Base-Backbone interact. energy: -0.213
local terms energy: -162.612023
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -25.731
flat angles C4'-P-C4' energy: -39.430
flat angles P-C4'-P energy: -27.724
tors. eta vs tors. theta energy: -41.426
Dist. restrs. and SS energy: 1.526 (S_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: 361
Temperature: 1.150000
Total energy: -488.954215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.954215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.238681 (E_RNA)
where:
Base-Base interactions energy: -331.836
where: short stacking energy: -133.105
Base-Backbone interact. energy: -0.912
local terms energy: -161.793207
where:
bonds (distance) C4'-P energy: -31.049
bonds (distance) P-C4' energy: -24.004
flat angles C4'-P-C4' energy: -36.754
flat angles P-C4'-P energy: -24.883
tors. eta vs tors. theta energy: -45.104
Dist. restrs. and SS energy: 3.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -369.085144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.085144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.750573 (E_RNA)
where:
Base-Base interactions energy: -222.824
where: short stacking energy: -109.747
Base-Backbone interact. energy: -0.411
local terms energy: -148.515241
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -33.506
flat angles C4'-P-C4' energy: -37.123
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -28.426
Dist. restrs. and SS energy: 2.665 (S_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: 361
Temperature: 1.250000
Total energy: -309.315922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.315922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.620089 (E_RNA)
where:
Base-Base interactions energy: -181.579
where: short stacking energy: -85.254
Base-Backbone interact. energy: -2.191
local terms energy: -127.850308
where:
bonds (distance) C4'-P energy: -30.832
bonds (distance) P-C4' energy: -40.176
flat angles C4'-P-C4' energy: -24.484
flat angles P-C4'-P energy: -15.146
tors. eta vs tors. theta energy: -17.212
Dist. restrs. and SS energy: 2.304 (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: 7
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -281.752058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.752058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.617907 (E_RNA)
where:
Base-Base interactions energy: -160.462
where: short stacking energy: -87.106
Base-Backbone interact. energy: -0.117
local terms energy: -123.038065
where:
bonds (distance) C4'-P energy: -25.204
bonds (distance) P-C4' energy: -33.780
flat angles C4'-P-C4' energy: -24.295
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -20.786
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -292.030458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.030458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.115936 (E_RNA)
where:
Base-Base interactions energy: -163.618
where: short stacking energy: -72.122
Base-Backbone interact. energy: -0.963
local terms energy: -129.535780
where:
bonds (distance) C4'-P energy: -35.952
bonds (distance) P-C4' energy: -31.004
flat angles C4'-P-C4' energy: -25.473
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -15.388
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -575.573634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.573634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.072079 (E_RNA)
where:
Base-Base interactions energy: -387.832
where: short stacking energy: -179.474
Base-Backbone interact. energy: -0.127
local terms energy: -189.113302
where:
bonds (distance) C4'-P energy: -32.386
bonds (distance) P-C4' energy: -40.575
flat angles C4'-P-C4' energy: -34.056
flat angles P-C4'-P energy: -26.463
tors. eta vs tors. theta energy: -55.633
Dist. restrs. and SS energy: 1.498 (S_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: 362
Temperature: 0.950000
Total energy: -567.502259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.502259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.273456 (E_RNA)
where:
Base-Base interactions energy: -391.602
where: short stacking energy: -165.719
Base-Backbone interact. energy: -0.109
local terms energy: -177.562265
where:
bonds (distance) C4'-P energy: -27.221
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -34.672
flat angles P-C4'-P energy: -31.109
tors. eta vs tors. theta energy: -54.528
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -539.183736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.183736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.986655 (E_RNA)
where:
Base-Base interactions energy: -366.321
where: short stacking energy: -178.883
Base-Backbone interact. energy: 0.172
local terms energy: -174.837485
where:
bonds (distance) C4'-P energy: -30.528
bonds (distance) P-C4' energy: -34.059
flat angles C4'-P-C4' energy: -39.691
flat angles P-C4'-P energy: -18.658
tors. eta vs tors. theta energy: -51.901
Dist. restrs. and SS energy: 1.803 (S_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: 362
Temperature: 1.050000
Total energy: -510.095743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.095743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.810558 (E_RNA)
where:
Base-Base interactions energy: -351.149
where: short stacking energy: -152.379
Base-Backbone interact. energy: -0.043
local terms energy: -163.624227
where:
bonds (distance) C4'-P energy: -26.828
bonds (distance) P-C4' energy: -27.616
flat angles C4'-P-C4' energy: -37.215
flat angles P-C4'-P energy: -22.799
tors. eta vs tors. theta energy: -49.166
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -505.247923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.247923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.622019 (E_RNA)
where:
Base-Base interactions energy: -349.548
where: short stacking energy: -153.039
Base-Backbone interact. energy: -0.479
local terms energy: -156.595137
where:
bonds (distance) C4'-P energy: -32.998
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -41.141
Dist. restrs. and SS energy: 1.374 (S_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: 362
Temperature: 1.150000
Total energy: -475.988522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.988522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.397375 (E_RNA)
where:
Base-Base interactions energy: -320.166
where: short stacking energy: -139.184
Base-Backbone interact. energy: -0.152
local terms energy: -158.078947
where:
bonds (distance) C4'-P energy: -30.222
bonds (distance) P-C4' energy: -35.157
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -41.222
Dist. restrs. and SS energy: 2.409 (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: 9
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -379.455833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.455833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.442474 (E_RNA)
where:
Base-Base interactions energy: -242.842
where: short stacking energy: -110.730
Base-Backbone interact. energy: 0.957
local terms energy: -140.557050
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -31.916
flat angles C4'-P-C4' energy: -32.824
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -25.545
Dist. restrs. and SS energy: 2.987 (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: 6
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -333.721620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.721620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.329380 (E_RNA)
where:
Base-Base interactions energy: -209.075
where: short stacking energy: -91.881
Base-Backbone interact. energy: 3.840
local terms energy: -131.094631
where:
bonds (distance) C4'-P energy: -31.536
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -23.408
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -24.409
Dist. restrs. and SS energy: 2.608 (S_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: 362
Temperature: 1.300000
Total energy: -338.215460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.215460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.345195 (E_RNA)
where:
Base-Base interactions energy: -222.450
where: short stacking energy: -100.770
Base-Backbone interact. energy: 2.738
local terms energy: -120.633369
where:
bonds (distance) C4'-P energy: -21.178
bonds (distance) P-C4' energy: -25.107
flat angles C4'-P-C4' energy: -30.925
flat angles P-C4'-P energy: -19.817
tors. eta vs tors. theta energy: -23.607
Dist. restrs. and SS energy: 2.130 (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: 7
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -249.710293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.710293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.592516 (E_RNA)
where:
Base-Base interactions energy: -153.265
where: short stacking energy: -74.181
Base-Backbone interact. energy: 0.390
local terms energy: -100.717428
where:
bonds (distance) C4'-P energy: -28.650
bonds (distance) P-C4' energy: -31.887
flat angles C4'-P-C4' energy: -13.535
flat angles P-C4'-P energy: -14.578
tors. eta vs tors. theta energy: -12.068
Dist. restrs. and SS energy: 3.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -568.370679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.370679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.410195 (E_RNA)
where:
Base-Base interactions energy: -383.109
where: short stacking energy: -162.459
Base-Backbone interact. energy: -0.013
local terms energy: -187.620864
where:
bonds (distance) C4'-P energy: -35.940
bonds (distance) P-C4' energy: -33.948
flat angles C4'-P-C4' energy: -35.310
flat angles P-C4'-P energy: -26.075
tors. eta vs tors. theta energy: -56.349
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -570.869807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.869807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.746282 (E_RNA)
where:
Base-Base interactions energy: -392.108
where: short stacking energy: -170.933
Base-Backbone interact. energy: -1.008
local terms energy: -179.630056
where:
bonds (distance) C4'-P energy: -31.715
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -34.254
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -54.661
Dist. restrs. and SS energy: 1.876 (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: 3
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -531.658837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.658837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.692271 (E_RNA)
where:
Base-Base interactions energy: -359.875
where: short stacking energy: -145.376
Base-Backbone interact. energy: -1.236
local terms energy: -172.581606
where:
bonds (distance) C4'-P energy: -28.462
bonds (distance) P-C4' energy: -35.345
flat angles C4'-P-C4' energy: -38.552
flat angles P-C4'-P energy: -27.258
tors. eta vs tors. theta energy: -42.965
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -518.140802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.140802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.827332 (E_RNA)
where:
Base-Base interactions energy: -369.355
where: short stacking energy: -153.480
Base-Backbone interact. energy: -0.250
local terms energy: -150.842636
where:
bonds (distance) C4'-P energy: -23.673
bonds (distance) P-C4' energy: -19.832
flat angles C4'-P-C4' energy: -27.912
flat angles P-C4'-P energy: -30.075
tors. eta vs tors. theta energy: -49.351
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -508.681814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.681814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.366746 (E_RNA)
where:
Base-Base interactions energy: -349.540
where: short stacking energy: -155.388
Base-Backbone interact. energy: -0.170
local terms energy: -162.010231
where:
bonds (distance) C4'-P energy: -22.847
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -38.039
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -48.776
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -481.924950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.924950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.018138 (E_RNA)
where:
Base-Base interactions energy: -319.005
where: short stacking energy: -132.464
Base-Backbone interact. energy: -0.294
local terms energy: -165.286511
where:
bonds (distance) C4'-P energy: -30.896
bonds (distance) P-C4' energy: -36.029
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -44.284
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -388.136498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.136498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.774073 (E_RNA)
where:
Base-Base interactions energy: -241.548
where: short stacking energy: -114.852
Base-Backbone interact. energy: -0.313
local terms energy: -147.912955
where:
bonds (distance) C4'-P energy: -30.506
bonds (distance) P-C4' energy: -36.652
flat angles C4'-P-C4' energy: -26.035
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -35.129
Dist. restrs. and SS energy: 1.638 (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: 6
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -343.245851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.245851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.502507 (E_RNA)
where:
Base-Base interactions energy: -210.093
where: short stacking energy: -86.488
Base-Backbone interact. energy: 0.329
local terms energy: -135.738622
where:
bonds (distance) C4'-P energy: -29.279
bonds (distance) P-C4' energy: -32.703
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -23.290
tors. eta vs tors. theta energy: -21.744
Dist. restrs. and SS energy: 2.257 (S_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: 363
Temperature: 1.300000
Total energy: -359.071996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.071996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.834025 (E_RNA)
where:
Base-Base interactions energy: -229.876
where: short stacking energy: -105.139
Base-Backbone interact. energy: -0.445
local terms energy: -131.513237
where:
bonds (distance) C4'-P energy: -28.239
bonds (distance) P-C4' energy: -19.567
flat angles C4'-P-C4' energy: -31.601
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -30.416
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -265.727145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.727145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.184681 (E_RNA)
where:
Base-Base interactions energy: -158.242
where: short stacking energy: -74.919
Base-Backbone interact. energy: -0.082
local terms energy: -110.860415
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -32.590
flat angles C4'-P-C4' energy: -25.900
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -13.106
Dist. restrs. and SS energy: 3.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 8
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -573.143770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.143770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.867032 (E_RNA)
where:
Base-Base interactions energy: -388.947
where: short stacking energy: -173.097
Base-Backbone interact. energy: -0.323
local terms energy: -187.597620
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -41.475
flat angles C4'-P-C4' energy: -40.752
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -53.710
Dist. restrs. and SS energy: 3.723 (S_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: 364
Temperature: 0.950000
Total energy: -573.988133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.988133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.297350 (E_RNA)
where:
Base-Base interactions energy: -387.263
where: short stacking energy: -163.360
Base-Backbone interact. energy: -0.244
local terms energy: -189.861243
where:
bonds (distance) C4'-P energy: -38.039
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -37.834
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -55.985
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -520.203822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.203822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.373858 (E_RNA)
where:
Base-Base interactions energy: -358.085
where: short stacking energy: -150.410
Base-Backbone interact. energy: -1.079
local terms energy: -164.209467
where:
bonds (distance) C4'-P energy: -30.298
bonds (distance) P-C4' energy: -31.567
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -21.306
tors. eta vs tors. theta energy: -50.879
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -526.451423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.451423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.515268 (E_RNA)
where:
Base-Base interactions energy: -362.180
where: short stacking energy: -165.035
Base-Backbone interact. energy: -0.751
local terms energy: -165.584392
where:
bonds (distance) C4'-P energy: -29.495
bonds (distance) P-C4' energy: -33.045
flat angles C4'-P-C4' energy: -38.207
flat angles P-C4'-P energy: -16.477
tors. eta vs tors. theta energy: -48.360
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -512.149343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.149343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.254183 (E_RNA)
where:
Base-Base interactions energy: -335.271
where: short stacking energy: -155.814
Base-Backbone interact. energy: -0.151
local terms energy: -178.831971
where:
bonds (distance) C4'-P energy: -32.603
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -37.745
flat angles P-C4'-P energy: -25.190
tors. eta vs tors. theta energy: -50.742
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -472.863853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.863853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.479482 (E_RNA)
where:
Base-Base interactions energy: -329.215
where: short stacking energy: -142.606
Base-Backbone interact. energy: -0.982
local terms energy: -145.282025
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -36.047
flat angles C4'-P-C4' energy: -24.107
flat angles P-C4'-P energy: -20.323
tors. eta vs tors. theta energy: -39.465
Dist. restrs. and SS energy: 2.616 (S_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: 364
Temperature: 1.200000
Total energy: -361.566814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.566814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.063142 (E_RNA)
where:
Base-Base interactions energy: -227.042
where: short stacking energy: -105.802
Base-Backbone interact. energy: -0.091
local terms energy: -136.929633
where:
bonds (distance) C4'-P energy: -28.266
bonds (distance) P-C4' energy: -29.648
flat angles C4'-P-C4' energy: -28.787
flat angles P-C4'-P energy: -26.094
tors. eta vs tors. theta energy: -24.134
Dist. restrs. and SS energy: 2.496 (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: 364
Temperature: 1.250000
Total energy: -347.450734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.450734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.903747 (E_RNA)
where:
Base-Base interactions energy: -228.428
where: short stacking energy: -97.593
Base-Backbone interact. energy: 1.066
local terms energy: -122.541772
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -26.593
flat angles C4'-P-C4' energy: -24.965
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -28.835
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -286.653091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.653091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.559201 (E_RNA)
where:
Base-Base interactions energy: -177.249
where: short stacking energy: -77.288
Base-Backbone interact. energy: -0.010
local terms energy: -111.300506
where:
bonds (distance) C4'-P energy: -29.728
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -12.066
tors. eta vs tors. theta energy: -9.238
Dist. restrs. and SS energy: 1.906 (S_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: 364
Temperature: 1.350000
Total energy: -306.797305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.797305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.775399 (E_RNA)
where:
Base-Base interactions energy: -176.917
where: short stacking energy: -80.017
Base-Backbone interact. energy: -2.091
local terms energy: -131.767917
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -32.119
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -16.814
tors. eta vs tors. theta energy: -20.630
Dist. restrs. and SS energy: 3.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 8
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -576.665233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.665233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.368326 (E_RNA)
where:
Base-Base interactions energy: -389.767
where: short stacking energy: -182.195
Base-Backbone interact. energy: -0.339
local terms energy: -188.262074
where:
bonds (distance) C4'-P energy: -30.916
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -39.312
flat angles P-C4'-P energy: -27.160
tors. eta vs tors. theta energy: -58.844
Dist. restrs. and SS energy: 1.703 (S_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: 365
Temperature: 0.950000
Total energy: -565.086770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.086770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.737570 (E_RNA)
where:
Base-Base interactions energy: -385.486
where: short stacking energy: -178.397
Base-Backbone interact. energy: -0.075
local terms energy: -182.176012
where:
bonds (distance) C4'-P energy: -31.039
bonds (distance) P-C4' energy: -32.137
flat angles C4'-P-C4' energy: -37.454
flat angles P-C4'-P energy: -25.646
tors. eta vs tors. theta energy: -55.899
Dist. restrs. and SS energy: 2.651 (S_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: 365
Temperature: 1.000000
Total energy: -523.116418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.116418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.163168 (E_RNA)
where:
Base-Base interactions energy: -359.966
where: short stacking energy: -155.322
Base-Backbone interact. energy: -0.157
local terms energy: -165.700823
where:
bonds (distance) C4'-P energy: -31.492
bonds (distance) P-C4' energy: -33.959
flat angles C4'-P-C4' energy: -36.029
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -42.756
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -521.970772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.970772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.478465 (E_RNA)
where:
Base-Base interactions energy: -367.801
where: short stacking energy: -155.319
Base-Backbone interact. energy: -0.761
local terms energy: -157.535904
where:
bonds (distance) C4'-P energy: -31.774
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -46.338
Dist. restrs. and SS energy: 3.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -511.562071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.562071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.902093 (E_RNA)
where:
Base-Base interactions energy: -344.051
where: short stacking energy: -154.554
Base-Backbone interact. energy: -0.018
local terms energy: -169.833143
where:
bonds (distance) C4'-P energy: -29.025
bonds (distance) P-C4' energy: -31.759
flat angles C4'-P-C4' energy: -38.071
flat angles P-C4'-P energy: -25.871
tors. eta vs tors. theta energy: -45.106
Dist. restrs. and SS energy: 2.340 (S_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: -452.640647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.640647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.510377 (E_RNA)
where:
Base-Base interactions energy: -303.445
where: short stacking energy: -120.670
Base-Backbone interact. energy: -0.081
local terms energy: -150.984371
where:
bonds (distance) C4'-P energy: -31.779
bonds (distance) P-C4' energy: -31.758
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -38.530
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -351.886820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.886820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.976088 (E_RNA)
where:
Base-Base interactions energy: -213.265
where: short stacking energy: -99.266
Base-Backbone interact. energy: 0.092
local terms energy: -140.802519
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -31.124
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -24.092
tors. eta vs tors. theta energy: -26.691
Dist. restrs. and SS energy: 2.089 (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: 365
Temperature: 1.250000
Total energy: -337.574667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.574667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.902675 (E_RNA)
where:
Base-Base interactions energy: -209.460
where: short stacking energy: -107.131
Base-Backbone interact. energy: -0.364
local terms energy: -130.077957
where:
bonds (distance) C4'-P energy: -29.625
bonds (distance) P-C4' energy: -28.767
flat angles C4'-P-C4' energy: -32.943
flat angles P-C4'-P energy: -15.641
tors. eta vs tors. theta energy: -23.102
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -292.196923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.196923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.667680 (E_RNA)
where:
Base-Base interactions energy: -173.514
where: short stacking energy: -92.882
Base-Backbone interact. energy: -0.245
local terms energy: -121.908822
where:
bonds (distance) C4'-P energy: -23.725
bonds (distance) P-C4' energy: -33.725
flat angles C4'-P-C4' energy: -23.902
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -22.207
Dist. restrs. and SS energy: 3.471 (S_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: 365
Temperature: 1.350000
Total energy: -316.277918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.277918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.769253 (E_RNA)
where:
Base-Base interactions energy: -184.404
where: short stacking energy: -95.446
Base-Backbone interact. energy: -0.124
local terms energy: -133.240685
where:
bonds (distance) C4'-P energy: -32.159
bonds (distance) P-C4' energy: -33.135
flat angles C4'-P-C4' energy: -30.314
flat angles P-C4'-P energy: -18.284
tors. eta vs tors. theta energy: -19.349
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -571.500087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.500087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.126381 (E_RNA)
where:
Base-Base interactions energy: -396.218
where: short stacking energy: -174.779
Base-Backbone interact. energy: -0.608
local terms energy: -179.188457
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -36.447
flat angles C4'-P-C4' energy: -33.924
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -56.720
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -566.653971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.653971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.982059 (E_RNA)
where:
Base-Base interactions energy: -390.237
where: short stacking energy: -168.228
Base-Backbone interact. energy: -0.642
local terms energy: -179.104008
where:
bonds (distance) C4'-P energy: -33.732
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -36.954
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -53.617
Dist. restrs. and SS energy: 3.328 (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: 5
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -546.838292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.838292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.037485 (E_RNA)
where:
Base-Base interactions energy: -366.610
where: short stacking energy: -171.093
Base-Backbone interact. energy: -0.068
local terms energy: -184.692802
where:
bonds (distance) C4'-P energy: -28.550
bonds (distance) P-C4' energy: -37.397
flat angles C4'-P-C4' energy: -38.588
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -57.566
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -510.217713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.217713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.952685 (E_RNA)
where:
Base-Base interactions energy: -345.179
where: short stacking energy: -149.947
Base-Backbone interact. energy: -0.604
local terms energy: -167.519340
where:
bonds (distance) C4'-P energy: -33.869
bonds (distance) P-C4' energy: -32.231
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -524.354277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.354277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.333878 (E_RNA)
where:
Base-Base interactions energy: -364.145
where: short stacking energy: -145.054
Base-Backbone interact. energy: -0.465
local terms energy: -161.723957
where:
bonds (distance) C4'-P energy: -31.498
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -37.741
flat angles P-C4'-P energy: -24.196
tors. eta vs tors. theta energy: -44.260
Dist. restrs. and SS energy: 1.980 (S_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: -442.898380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.898380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.463025 (E_RNA)
where:
Base-Base interactions energy: -308.035
where: short stacking energy: -126.703
Base-Backbone interact. energy: -0.562
local terms energy: -138.865790
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -30.756
flat angles C4'-P-C4' energy: -32.912
flat angles P-C4'-P energy: -17.465
tors. eta vs tors. theta energy: -35.447
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: 7, replica: 9
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -367.517169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.517169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.858174 (E_RNA)
where:
Base-Base interactions energy: -228.565
where: short stacking energy: -107.333
Base-Backbone interact. energy: -0.381
local terms energy: -140.911619
where:
bonds (distance) C4'-P energy: -30.974
bonds (distance) P-C4' energy: -37.914
flat angles C4'-P-C4' energy: -24.068
flat angles P-C4'-P energy: -15.180
tors. eta vs tors. theta energy: -32.776
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -347.621504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.621504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.457446 (E_RNA)
where:
Base-Base interactions energy: -227.606
where: short stacking energy: -105.447
Base-Backbone interact. energy: -0.224
local terms energy: -122.627496
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -26.846
flat angles C4'-P-C4' energy: -25.453
flat angles P-C4'-P energy: -18.338
tors. eta vs tors. theta energy: -25.502
Dist. restrs. and SS energy: 2.836 (S_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: 366
Temperature: 1.300000
Total energy: -338.210779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.210779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.749380 (E_RNA)
where:
Base-Base interactions energy: -222.946
where: short stacking energy: -105.127
Base-Backbone interact. energy: 0.386
local terms energy: -118.189135
where:
bonds (distance) C4'-P energy: -17.358
bonds (distance) P-C4' energy: -30.133
flat angles C4'-P-C4' energy: -28.756
flat angles P-C4'-P energy: -16.184
tors. eta vs tors. theta energy: -25.758
Dist. restrs. and SS energy: 2.539 (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: 7
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -281.463910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.463910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.275891 (E_RNA)
where:
Base-Base interactions energy: -165.889
where: short stacking energy: -85.594
Base-Backbone interact. energy: -0.475
local terms energy: -116.912032
where:
bonds (distance) C4'-P energy: -19.266
bonds (distance) P-C4' energy: -28.121
flat angles C4'-P-C4' energy: -32.216
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -15.646
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -574.755525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.755525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.080235 (E_RNA)
where:
Base-Base interactions energy: -394.376
where: short stacking energy: -178.508
Base-Backbone interact. energy: -0.381
local terms energy: -183.009589
where:
bonds (distance) C4'-P energy: -34.104
bonds (distance) P-C4' energy: -31.735
flat angles C4'-P-C4' energy: -36.794
flat angles P-C4'-P energy: -28.929
tors. eta vs tors. theta energy: -51.449
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -549.681192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.681192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.520583 (E_RNA)
where:
Base-Base interactions energy: -377.638
where: short stacking energy: -162.844
Base-Backbone interact. energy: -0.698
local terms energy: -174.184081
where:
bonds (distance) C4'-P energy: -33.821
bonds (distance) P-C4' energy: -32.872
flat angles C4'-P-C4' energy: -35.113
flat angles P-C4'-P energy: -24.655
tors. eta vs tors. theta energy: -47.724
Dist. restrs. and SS energy: 2.839 (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: 5
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -547.084482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.084482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.056541 (E_RNA)
where:
Base-Base interactions energy: -374.224
where: short stacking energy: -166.387
Base-Backbone interact. energy: -0.417
local terms energy: -174.827238
where:
bonds (distance) C4'-P energy: -30.903
bonds (distance) P-C4' energy: -24.450
flat angles C4'-P-C4' energy: -39.799
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -54.961
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -522.238473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.238473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.625782 (E_RNA)
where:
Base-Base interactions energy: -359.790
where: short stacking energy: -147.757
Base-Backbone interact. energy: -1.464
local terms energy: -163.370919
where:
bonds (distance) C4'-P energy: -30.702
bonds (distance) P-C4' energy: -31.978
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -19.642
tors. eta vs tors. theta energy: -50.640
Dist. restrs. and SS energy: 2.387 (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: 1
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -502.616730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.616730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.763007 (E_RNA)
where:
Base-Base interactions energy: -354.499
where: short stacking energy: -152.641
Base-Backbone interact. energy: 2.143
local terms energy: -152.407386
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -24.509
flat angles C4'-P-C4' energy: -35.723
flat angles P-C4'-P energy: -17.778
tors. eta vs tors. theta energy: -44.194
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -499.964862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.964862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.052131 (E_RNA)
where:
Base-Base interactions energy: -336.257
where: short stacking energy: -146.618
Base-Backbone interact. energy: -0.518
local terms energy: -165.290081
where:
bonds (distance) C4'-P energy: -31.316
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -37.077
flat angles P-C4'-P energy: -26.536
tors. eta vs tors. theta energy: -42.600
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -407.933978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.933978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.915827 (E_RNA)
where:
Base-Base interactions energy: -260.010
where: short stacking energy: -113.395
Base-Backbone interact. energy: -2.498
local terms energy: -148.407278
where:
bonds (distance) C4'-P energy: -32.244
bonds (distance) P-C4' energy: -31.311
flat angles C4'-P-C4' energy: -34.652
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -27.452
Dist. restrs. and SS energy: 2.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -343.469952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.469952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.594126 (E_RNA)
where:
Base-Base interactions energy: -232.100
where: short stacking energy: -111.615
Base-Backbone interact. energy: 2.225
local terms energy: -116.719718
where:
bonds (distance) C4'-P energy: -15.125
bonds (distance) P-C4' energy: -31.183
flat angles C4'-P-C4' energy: -18.708
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -29.426
Dist. restrs. and SS energy: 3.124 (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: 4
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -317.819249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.819249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.635487 (E_RNA)
where:
Base-Base interactions energy: -207.202
where: short stacking energy: -90.329
Base-Backbone interact. energy: 0.630
local terms energy: -113.063457
where:
bonds (distance) C4'-P energy: -23.408
bonds (distance) P-C4' energy: -25.857
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -16.162
tors. eta vs tors. theta energy: -18.890
Dist. restrs. and SS energy: 1.816 (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: 7
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -259.282243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.282243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.034748 (E_RNA)
where:
Base-Base interactions energy: -166.682
where: short stacking energy: -60.361
Base-Backbone interact. energy: 1.268
local terms energy: -96.621288
where:
bonds (distance) C4'-P energy: -25.701
bonds (distance) P-C4' energy: -25.082
flat angles C4'-P-C4' energy: -25.838
flat angles P-C4'-P energy: -13.983
tors. eta vs tors. theta energy: -6.017
Dist. restrs. and SS energy: 2.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -567.816605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.816605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.513639 (E_RNA)
where:
Base-Base interactions energy: -392.147
where: short stacking energy: -163.367
Base-Backbone interact. energy: -0.772
local terms energy: -176.787128
where:
bonds (distance) C4'-P energy: -30.227
bonds (distance) P-C4' energy: -27.787
flat angles C4'-P-C4' energy: -34.637
flat angles P-C4'-P energy: -30.498
tors. eta vs tors. theta energy: -53.638
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -553.867424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.867424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.741534 (E_RNA)
where:
Base-Base interactions energy: -397.634
where: short stacking energy: -160.879
Base-Backbone interact. energy: -0.335
local terms energy: -157.772926
where:
bonds (distance) C4'-P energy: -32.644
bonds (distance) P-C4' energy: -24.009
flat angles C4'-P-C4' energy: -31.136
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -50.209
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -546.204786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.204786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.363698 (E_RNA)
where:
Base-Base interactions energy: -365.596
where: short stacking energy: -154.290
Base-Backbone interact. energy: -0.025
local terms energy: -183.070187
where:
bonds (distance) C4'-P energy: -35.426
bonds (distance) P-C4' energy: -32.512
flat angles C4'-P-C4' energy: -37.054
flat angles P-C4'-P energy: -25.191
tors. eta vs tors. theta energy: -52.886
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -540.477821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.477821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.792303 (E_RNA)
where:
Base-Base interactions energy: -367.874
where: short stacking energy: -152.818
Base-Backbone interact. energy: -0.380
local terms energy: -173.538949
where:
bonds (distance) C4'-P energy: -27.532
bonds (distance) P-C4' energy: -34.127
flat angles C4'-P-C4' energy: -37.815
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -49.700
Dist. restrs. and SS energy: 1.314 (S_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: 368
Temperature: 1.100000
Total energy: -514.878107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.878107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.545085 (E_RNA)
where:
Base-Base interactions energy: -347.794
where: short stacking energy: -158.455
Base-Backbone interact. energy: 2.762
local terms energy: -172.833527
where:
bonds (distance) C4'-P energy: -32.823
bonds (distance) P-C4' energy: -35.139
flat angles C4'-P-C4' energy: -34.286
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -47.425
Dist. restrs. and SS energy: 2.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -469.645410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.645410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.926527 (E_RNA)
where:
Base-Base interactions energy: -322.739
where: short stacking energy: -133.038
Base-Backbone interact. energy: -0.315
local terms energy: -148.872564
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -31.467
flat angles C4'-P-C4' energy: -26.856
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -41.349
Dist. restrs. and SS energy: 2.281 (S_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: -394.014448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.014448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.348439 (E_RNA)
where:
Base-Base interactions energy: -272.736
where: short stacking energy: -118.269
Base-Backbone interact. energy: -0.293
local terms energy: -123.319257
where:
bonds (distance) C4'-P energy: -21.148
bonds (distance) P-C4' energy: -34.113
flat angles C4'-P-C4' energy: -24.186
flat angles P-C4'-P energy: -16.568
tors. eta vs tors. theta energy: -27.305
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -348.398582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.398582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.614537 (E_RNA)
where:
Base-Base interactions energy: -222.398
where: short stacking energy: -93.700
Base-Backbone interact. energy: -1.597
local terms energy: -126.620032
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -27.998
flat angles C4'-P-C4' energy: -28.301
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -24.865
Dist. restrs. and SS energy: 2.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -275.722752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.722752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.882072 (E_RNA)
where:
Base-Base interactions energy: -161.494
where: short stacking energy: -77.673
Base-Backbone interact. energy: -0.598
local terms energy: -114.789599
where:
bonds (distance) C4'-P energy: -26.654
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -33.981
flat angles P-C4'-P energy: -17.040
tors. eta vs tors. theta energy: -11.755
Dist. restrs. and SS energy: 1.159 (S_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: 368
Temperature: 1.350000
Total energy: -291.166602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.166602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.461580 (E_RNA)
where:
Base-Base interactions energy: -176.871
where: short stacking energy: -89.088
Base-Backbone interact. energy: 1.664
local terms energy: -118.254421
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -28.991
flat angles C4'-P-C4' energy: -27.868
flat angles P-C4'-P energy: -16.367
tors. eta vs tors. theta energy: -19.779
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -582.775987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.775987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.783285 (E_RNA)
where:
Base-Base interactions energy: -409.131
where: short stacking energy: -173.712
Base-Backbone interact. energy: -0.018
local terms energy: -176.638569
where:
bonds (distance) C4'-P energy: -30.725
bonds (distance) P-C4' energy: -34.205
flat angles C4'-P-C4' energy: -36.980
flat angles P-C4'-P energy: -18.099
tors. eta vs tors. theta energy: -56.630
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -570.447833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.447833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.324485 (E_RNA)
where:
Base-Base interactions energy: -387.528
where: short stacking energy: -173.777
Base-Backbone interact. energy: -1.474
local terms energy: -184.322297
where:
bonds (distance) C4'-P energy: -32.266
bonds (distance) P-C4' energy: -40.050
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -25.508
tors. eta vs tors. theta energy: -55.117
Dist. restrs. and SS energy: 2.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -550.209015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.209015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.177849 (E_RNA)
where:
Base-Base interactions energy: -363.728
where: short stacking energy: -164.338
Base-Backbone interact. energy: -0.028
local terms energy: -188.422413
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -38.134
flat angles C4'-P-C4' energy: -35.287
flat angles P-C4'-P energy: -26.543
tors. eta vs tors. theta energy: -57.711
Dist. restrs. and SS energy: 1.969 (S_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: 369
Temperature: 1.050000
Total energy: -517.654604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.654604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.720502 (E_RNA)
where:
Base-Base interactions energy: -363.885
where: short stacking energy: -167.522
Base-Backbone interact. energy: -0.657
local terms energy: -156.179250
where:
bonds (distance) C4'-P energy: -18.759
bonds (distance) P-C4' energy: -32.701
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -24.452
tors. eta vs tors. theta energy: -47.342
Dist. restrs. and SS energy: 3.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -539.859083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.859083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.388079 (E_RNA)
where:
Base-Base interactions energy: -372.358
where: short stacking energy: -162.006
Base-Backbone interact. energy: -0.514
local terms energy: -169.516000
where:
bonds (distance) C4'-P energy: -28.015
bonds (distance) P-C4' energy: -36.434
flat angles C4'-P-C4' energy: -34.449
flat angles P-C4'-P energy: -16.613
tors. eta vs tors. theta energy: -54.006
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -482.566569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.566569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.396161 (E_RNA)
where:
Base-Base interactions energy: -340.329
where: short stacking energy: -141.575
Base-Backbone interact. energy: -0.458
local terms energy: -147.016812
where:
bonds (distance) C4'-P energy: -30.166
bonds (distance) P-C4' energy: -24.421
flat angles C4'-P-C4' energy: -26.603
flat angles P-C4'-P energy: -24.111
tors. eta vs tors. theta energy: -41.717
Dist. restrs. and SS energy: 3.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -404.193098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.193098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.105052 (E_RNA)
where:
Base-Base interactions energy: -258.555
where: short stacking energy: -130.615
Base-Backbone interact. energy: -1.362
local terms energy: -146.187842
where:
bonds (distance) C4'-P energy: -26.988
bonds (distance) P-C4' energy: -33.076
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -16.687
tors. eta vs tors. theta energy: -38.516
Dist. restrs. and SS energy: 1.912 (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: 6
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -337.993528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.993528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.759938 (E_RNA)
where:
Base-Base interactions energy: -209.253
where: short stacking energy: -105.621
Base-Backbone interact. energy: -0.408
local terms energy: -131.099069
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -36.688
flat angles C4'-P-C4' energy: -23.539
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -21.477
Dist. restrs. and SS energy: 2.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -316.046764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.046764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.389636 (E_RNA)
where:
Base-Base interactions energy: -206.977
where: short stacking energy: -91.472
Base-Backbone interact. energy: 1.491
local terms energy: -113.904052
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -24.754
flat angles C4'-P-C4' energy: -23.303
flat angles P-C4'-P energy: -20.349
tors. eta vs tors. theta energy: -16.621
Dist. restrs. and SS energy: 3.343 (S_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: 369
Temperature: 1.350000
Total energy: -306.158419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.158419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.866620 (E_RNA)
where:
Base-Base interactions energy: -178.750
where: short stacking energy: -79.155
Base-Backbone interact. energy: -1.213
local terms energy: -127.903737
where:
bonds (distance) C4'-P energy: -20.614
bonds (distance) P-C4' energy: -35.046
flat angles C4'-P-C4' energy: -33.397
flat angles P-C4'-P energy: -25.717
tors. eta vs tors. theta energy: -13.128
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 8
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -576.718065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.718065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.891655 (E_RNA)
where:
Base-Base interactions energy: -397.912
where: short stacking energy: -175.488
Base-Backbone interact. energy: -0.323
local terms energy: -180.656686
where:
bonds (distance) C4'-P energy: -33.208
bonds (distance) P-C4' energy: -30.988
flat angles C4'-P-C4' energy: -37.536
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -54.200
Dist. restrs. and SS energy: 2.174 (S_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: 370
Temperature: 0.950000
Total energy: -561.962126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.962126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.126912 (E_RNA)
where:
Base-Base interactions energy: -377.241
where: short stacking energy: -174.878
Base-Backbone interact. energy: -0.121
local terms energy: -187.363358
where:
bonds (distance) C4'-P energy: -32.018
bonds (distance) P-C4' energy: -31.931
flat angles C4'-P-C4' energy: -40.395
flat angles P-C4'-P energy: -25.311
tors. eta vs tors. theta energy: -57.709
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -545.228046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.228046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.377431 (E_RNA)
where:
Base-Base interactions energy: -365.872
where: short stacking energy: -167.392
Base-Backbone interact. energy: -0.210
local terms energy: -181.295618
where:
bonds (distance) C4'-P energy: -33.865
bonds (distance) P-C4' energy: -30.973
flat angles C4'-P-C4' energy: -39.313
flat angles P-C4'-P energy: -25.261
tors. eta vs tors. theta energy: -51.883
Dist. restrs. and SS energy: 2.149 (S_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: 370
Temperature: 1.050000
Total energy: -512.485140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.485140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.600979 (E_RNA)
where:
Base-Base interactions energy: -339.072
where: short stacking energy: -143.239
Base-Backbone interact. energy: -0.357
local terms energy: -175.909780
where:
bonds (distance) C4'-P energy: -32.587
bonds (distance) P-C4' energy: -34.602
flat angles C4'-P-C4' energy: -39.739
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -47.172
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -515.842730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.842730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.408303 (E_RNA)
where:
Base-Base interactions energy: -353.670
where: short stacking energy: -161.694
Base-Backbone interact. energy: 0.813
local terms energy: -165.551335
where:
bonds (distance) C4'-P energy: -32.292
bonds (distance) P-C4' energy: -26.542
flat angles C4'-P-C4' energy: -32.523
flat angles P-C4'-P energy: -27.291
tors. eta vs tors. theta energy: -46.902
Dist. restrs. and SS energy: 2.566 (S_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: 370
Temperature: 1.150000
Total energy: -471.222294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.222294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.177981 (E_RNA)
where:
Base-Base interactions energy: -345.179
where: short stacking energy: -139.238
Base-Backbone interact. energy: 1.099
local terms energy: -129.865806
where:
bonds (distance) C4'-P energy: -18.067
bonds (distance) P-C4' energy: -28.784
flat angles C4'-P-C4' energy: -25.946
flat angles P-C4'-P energy: -18.387
tors. eta vs tors. theta energy: -38.681
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -419.122020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.820613 (E_RNA)
where:
Base-Base interactions energy: -262.082
where: short stacking energy: -107.894
Base-Backbone interact. energy: -0.938
local terms energy: -157.800880
where:
bonds (distance) C4'-P energy: -32.999
bonds (distance) P-C4' energy: -34.930
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -18.374
tors. eta vs tors. theta energy: -37.734
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -359.824858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.824858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.253965 (E_RNA)
where:
Base-Base interactions energy: -228.493
where: short stacking energy: -110.020
Base-Backbone interact. energy: -0.643
local terms energy: -134.117729
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -28.963
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -16.950
tors. eta vs tors. theta energy: -27.381
Dist. restrs. and SS energy: 3.429 (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: 7
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -331.938641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.938641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.054129 (E_RNA)
where:
Base-Base interactions energy: -222.101
where: short stacking energy: -102.006
Base-Backbone interact. energy: -0.294
local terms energy: -111.659386
where:
bonds (distance) C4'-P energy: -19.581
bonds (distance) P-C4' energy: -30.926
flat angles C4'-P-C4' energy: -24.589
flat angles P-C4'-P energy: -12.163
tors. eta vs tors. theta energy: -24.400
Dist. restrs. and SS energy: 2.115 (S_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: 370
Temperature: 1.350000
Total energy: -322.132278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.132278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.024965 (E_RNA)
where:
Base-Base interactions energy: -197.122
where: short stacking energy: -93.416
Base-Backbone interact. energy: -0.332
local terms energy: -127.571791
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -16.969
tors. eta vs tors. theta energy: -23.483
Dist. restrs. and SS energy: 2.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 8
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -570.638507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.638507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.906691 (E_RNA)
where:
Base-Base interactions energy: -397.048
where: short stacking energy: -169.723
Base-Backbone interact. energy: -0.098
local terms energy: -176.761076
where:
bonds (distance) C4'-P energy: -33.466
bonds (distance) P-C4' energy: -32.515
flat angles C4'-P-C4' energy: -38.134
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -50.593
Dist. restrs. and SS energy: 3.268 (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: 2
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -564.599672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.599672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.586043 (E_RNA)
where:
Base-Base interactions energy: -378.793
where: short stacking energy: -171.105
Base-Backbone interact. energy: 0.439
local terms energy: -189.232024
where:
bonds (distance) C4'-P energy: -39.207
bonds (distance) P-C4' energy: -30.868
flat angles C4'-P-C4' energy: -37.161
flat angles P-C4'-P energy: -25.172
tors. eta vs tors. theta energy: -56.823
Dist. restrs. and SS energy: 2.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -563.094749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.094749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.419777 (E_RNA)
where:
Base-Base interactions energy: -381.962
where: short stacking energy: -168.999
Base-Backbone interact. energy: -0.337
local terms energy: -183.121201
where:
bonds (distance) C4'-P energy: -34.826
bonds (distance) P-C4' energy: -26.306
flat angles C4'-P-C4' energy: -42.365
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -57.376
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -521.111047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.111047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.817324 (E_RNA)
where:
Base-Base interactions energy: -352.981
where: short stacking energy: -155.239
Base-Backbone interact. energy: -0.216
local terms energy: -169.619804
where:
bonds (distance) C4'-P energy: -30.440
bonds (distance) P-C4' energy: -30.863
flat angles C4'-P-C4' energy: -31.899
flat angles P-C4'-P energy: -30.334
tors. eta vs tors. theta energy: -46.084
Dist. restrs. and SS energy: 1.706 (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: 3
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -507.956454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.956454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.918255 (E_RNA)
where:
Base-Base interactions energy: -347.086
where: short stacking energy: -146.866
Base-Backbone interact. energy: -0.249
local terms energy: -163.582712
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -41.226
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -17.537
tors. eta vs tors. theta energy: -44.836
Dist. restrs. and SS energy: 2.962 (S_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: 371
Temperature: 1.150000
Total energy: -431.373662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.373662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.781648 (E_RNA)
where:
Base-Base interactions energy: -279.791
where: short stacking energy: -121.521
Base-Backbone interact. energy: 1.379
local terms energy: -156.369682
where:
bonds (distance) C4'-P energy: -32.584
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -36.186
flat angles P-C4'-P energy: -25.080
tors. eta vs tors. theta energy: -32.919
Dist. restrs. and SS energy: 3.408 (S_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: 371
Temperature: 1.200000
Total energy: -466.627361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.627361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.219996 (E_RNA)
where:
Base-Base interactions energy: -325.053
where: short stacking energy: -135.687
Base-Backbone interact. energy: -0.329
local terms energy: -143.053696
where:
bonds (distance) C4'-P energy: -20.861
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -27.409
tors. eta vs tors. theta energy: -40.852
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -351.197977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.197977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.672854 (E_RNA)
where:
Base-Base interactions energy: -230.906
where: short stacking energy: -102.439
Base-Backbone interact. energy: -0.415
local terms energy: -122.351437
where:
bonds (distance) C4'-P energy: -18.715
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -28.212
flat angles P-C4'-P energy: -17.303
tors. eta vs tors. theta energy: -27.066
Dist. restrs. and SS energy: 2.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -268.831455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.831455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.151526 (E_RNA)
where:
Base-Base interactions energy: -167.403
where: short stacking energy: -72.248
Base-Backbone interact. energy: 2.533
local terms energy: -107.281743
where:
bonds (distance) C4'-P energy: -22.833
bonds (distance) P-C4' energy: -28.028
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -8.808
Dist. restrs. and SS energy: 3.320 (S_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: 371
Temperature: 1.350000
Total energy: -301.800382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.800382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.845645 (E_RNA)
where:
Base-Base interactions energy: -195.327
where: short stacking energy: -84.583
Base-Backbone interact. energy: 0.984
local terms energy: -109.502647
where:
bonds (distance) C4'-P energy: -27.825
bonds (distance) P-C4' energy: -21.707
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -7.804
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -574.851471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.851471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.287873 (E_RNA)
where:
Base-Base interactions energy: -395.817
where: short stacking energy: -168.221
Base-Backbone interact. energy: -0.544
local terms energy: -181.926194
where:
bonds (distance) C4'-P energy: -32.466
bonds (distance) P-C4' energy: -36.626
flat angles C4'-P-C4' energy: -35.565
flat angles P-C4'-P energy: -20.666
tors. eta vs tors. theta energy: -56.603
Dist. restrs. and SS energy: 3.436 (S_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: 372
Temperature: 0.950000
Total energy: -550.635203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.635203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.459062 (E_RNA)
where:
Base-Base interactions energy: -363.819
where: short stacking energy: -170.942
Base-Backbone interact. energy: -0.069
local terms energy: -189.571345
where:
bonds (distance) C4'-P energy: -32.355
bonds (distance) P-C4' energy: -39.543
flat angles C4'-P-C4' energy: -34.996
flat angles P-C4'-P energy: -28.954
tors. eta vs tors. theta energy: -53.724
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -539.142632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.142632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.250310 (E_RNA)
where:
Base-Base interactions energy: -370.525
where: short stacking energy: -165.758
Base-Backbone interact. energy: -0.774
local terms energy: -170.951502
where:
bonds (distance) C4'-P energy: -29.650
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -35.660
flat angles P-C4'-P energy: -23.261
tors. eta vs tors. theta energy: -53.421
Dist. restrs. and SS energy: 3.108 (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: 10
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -529.322817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.322817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.053969 (E_RNA)
where:
Base-Base interactions energy: -367.407
where: short stacking energy: -156.586
Base-Backbone interact. energy: -0.282
local terms energy: -164.365458
where:
bonds (distance) C4'-P energy: -35.402
bonds (distance) P-C4' energy: -26.979
flat angles C4'-P-C4' energy: -26.739
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -51.720
Dist. restrs. and SS energy: 2.731 (S_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: -518.657969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.657969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.265967 (E_RNA)
where:
Base-Base interactions energy: -353.740
where: short stacking energy: -141.646
Base-Backbone interact. energy: -0.228
local terms energy: -166.298118
where:
bonds (distance) C4'-P energy: -34.773
bonds (distance) P-C4' energy: -33.279
flat angles C4'-P-C4' energy: -32.195
flat angles P-C4'-P energy: -23.965
tors. eta vs tors. theta energy: -42.086
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -402.568086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.568086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.098042 (E_RNA)
where:
Base-Base interactions energy: -266.884
where: short stacking energy: -125.625
Base-Backbone interact. energy: -0.115
local terms energy: -138.099750
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -27.654
flat angles C4'-P-C4' energy: -32.279
flat angles P-C4'-P energy: -17.872
tors. eta vs tors. theta energy: -34.541
Dist. restrs. and SS energy: 2.530 (S_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: 372
Temperature: 1.200000
Total energy: -448.477884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.477884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.373739 (E_RNA)
where:
Base-Base interactions energy: -297.127
where: short stacking energy: -134.294
Base-Backbone interact. energy: -0.860
local terms energy: -153.386166
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -37.352
flat angles C4'-P-C4' energy: -28.398
flat angles P-C4'-P energy: -21.949
tors. eta vs tors. theta energy: -37.850
Dist. restrs. and SS energy: 2.896 (S_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: 372
Temperature: 1.250000
Total energy: -333.770042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.770042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.694658 (E_RNA)
where:
Base-Base interactions energy: -215.019
where: short stacking energy: -98.871
Base-Backbone interact. energy: -2.162
local terms energy: -119.513431
where:
bonds (distance) C4'-P energy: -22.799
bonds (distance) P-C4' energy: -30.071
flat angles C4'-P-C4' energy: -27.093
flat angles P-C4'-P energy: -17.961
tors. eta vs tors. theta energy: -21.589
Dist. restrs. and SS energy: 2.925 (S_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: 372
Temperature: 1.300000
Total energy: -322.227116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.227116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.241747 (E_RNA)
where:
Base-Base interactions energy: -200.714
where: short stacking energy: -86.590
Base-Backbone interact. energy: -0.301
local terms energy: -123.227092
where:
bonds (distance) C4'-P energy: -29.196
bonds (distance) P-C4' energy: -27.507
flat angles C4'-P-C4' energy: -31.119
flat angles P-C4'-P energy: -15.978
tors. eta vs tors. theta energy: -19.427
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -253.994757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.994757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.736736 (E_RNA)
where:
Base-Base interactions energy: -142.666
where: short stacking energy: -72.911
Base-Backbone interact. energy: -0.620
local terms energy: -114.449941
where:
bonds (distance) C4'-P energy: -20.826
bonds (distance) P-C4' energy: -32.695
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -12.765
Dist. restrs. and SS energy: 3.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -566.318922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.318922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.749945 (E_RNA)
where:
Base-Base interactions energy: -388.634
where: short stacking energy: -179.901
Base-Backbone interact. energy: -0.006
local terms energy: -181.429161
where:
bonds (distance) C4'-P energy: -25.865
bonds (distance) P-C4' energy: -32.836
flat angles C4'-P-C4' energy: -35.718
flat angles P-C4'-P energy: -31.917
tors. eta vs tors. theta energy: -55.092
Dist. restrs. and SS energy: 2.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -549.528995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.528995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.301654 (E_RNA)
where:
Base-Base interactions energy: -375.341
where: short stacking energy: -167.796
Base-Backbone interact. energy: -0.029
local terms energy: -176.932197
where:
bonds (distance) C4'-P energy: -30.627
bonds (distance) P-C4' energy: -36.555
flat angles C4'-P-C4' energy: -36.500
flat angles P-C4'-P energy: -26.939
tors. eta vs tors. theta energy: -46.311
Dist. restrs. and SS energy: 2.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -528.435637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.435637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.983572 (E_RNA)
where:
Base-Base interactions energy: -366.780
where: short stacking energy: -155.434
Base-Backbone interact. energy: -0.365
local terms energy: -162.838764
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -33.819
flat angles C4'-P-C4' energy: -36.691
flat angles P-C4'-P energy: -20.274
tors. eta vs tors. theta energy: -44.401
Dist. restrs. and SS energy: 1.548 (S_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: 373
Temperature: 1.050000
Total energy: -554.779924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.779924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.512688 (E_RNA)
where:
Base-Base interactions energy: -371.997
where: short stacking energy: -158.388
Base-Backbone interact. energy: -0.362
local terms energy: -184.154280
where:
bonds (distance) C4'-P energy: -31.241
bonds (distance) P-C4' energy: -34.860
flat angles C4'-P-C4' energy: -38.781
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -54.561
Dist. restrs. and SS energy: 1.733 (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: 10
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -491.090175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.090175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.279465 (E_RNA)
where:
Base-Base interactions energy: -341.893
where: short stacking energy: -158.874
Base-Backbone interact. energy: -0.195
local terms energy: -151.191017
where:
bonds (distance) C4'-P energy: -25.076
bonds (distance) P-C4' energy: -31.137
flat angles C4'-P-C4' energy: -34.729
flat angles P-C4'-P energy: -15.016
tors. eta vs tors. theta energy: -45.232
Dist. restrs. and SS energy: 2.189 (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: 1
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -475.851141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.851141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.305509 (E_RNA)
where:
Base-Base interactions energy: -333.753
where: short stacking energy: -147.991
Base-Backbone interact. energy: 2.471
local terms energy: -149.023646
where:
bonds (distance) C4'-P energy: -30.024
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -34.476
flat angles P-C4'-P energy: -17.698
tors. eta vs tors. theta energy: -39.817
Dist. restrs. and SS energy: 4.454 (S_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: 373
Temperature: 1.200000
Total energy: -402.258474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.258474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.083542 (E_RNA)
where:
Base-Base interactions energy: -267.684
where: short stacking energy: -113.349
Base-Backbone interact. energy: -1.244
local terms energy: -137.154893
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -33.010
flat angles C4'-P-C4' energy: -30.866
flat angles P-C4'-P energy: -14.646
tors. eta vs tors. theta energy: -32.835
Dist. restrs. and SS energy: 3.825 (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: 6
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -380.203765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.203765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.044472 (E_RNA)
where:
Base-Base interactions energy: -239.881
where: short stacking energy: -103.821
Base-Backbone interact. energy: 2.182
local terms energy: -145.346122
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -40.200
flat angles C4'-P-C4' energy: -37.584
flat angles P-C4'-P energy: -16.095
tors. eta vs tors. theta energy: -25.298
Dist. restrs. and SS energy: 2.841 (S_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: 373
Temperature: 1.300000
Total energy: -285.650809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.650809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.875125 (E_RNA)
where:
Base-Base interactions energy: -181.487
where: short stacking energy: -76.658
Base-Backbone interact. energy: -1.006
local terms energy: -105.382139
where:
bonds (distance) C4'-P energy: -33.787
bonds (distance) P-C4' energy: -32.245
flat angles C4'-P-C4' energy: -19.949
flat angles P-C4'-P energy: -9.094
tors. eta vs tors. theta energy: -10.308
Dist. restrs. and SS energy: 2.224 (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: 7
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -284.616880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.616880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.399974 (E_RNA)
where:
Base-Base interactions energy: -173.466
where: short stacking energy: -87.845
Base-Backbone interact. energy: 1.830
local terms energy: -114.763697
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -17.805
flat angles P-C4'-P energy: -25.222
tors. eta vs tors. theta energy: -19.364
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -574.370410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.370410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.226463 (E_RNA)
where:
Base-Base interactions energy: -398.702
where: short stacking energy: -177.290
Base-Backbone interact. energy: -0.045
local terms energy: -177.479169
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -33.863
flat angles C4'-P-C4' energy: -34.295
flat angles P-C4'-P energy: -24.413
tors. eta vs tors. theta energy: -59.237
Dist. restrs. and SS energy: 1.856 (S_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: 374
Temperature: 0.950000
Total energy: -530.548361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.548361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.871615 (E_RNA)
where:
Base-Base interactions energy: -363.183
where: short stacking energy: -155.071
Base-Backbone interact. energy: -0.182
local terms energy: -169.506368
where:
bonds (distance) C4'-P energy: -34.484
bonds (distance) P-C4' energy: -23.454
flat angles C4'-P-C4' energy: -37.491
flat angles P-C4'-P energy: -26.871
tors. eta vs tors. theta energy: -47.206
Dist. restrs. and SS energy: 2.323 (S_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: 374
Temperature: 1.000000
Total energy: -557.446630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.446630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.857815 (E_RNA)
where:
Base-Base interactions energy: -384.601
where: short stacking energy: -170.085
Base-Backbone interact. energy: -0.384
local terms energy: -174.872766
where:
bonds (distance) C4'-P energy: -31.198
bonds (distance) P-C4' energy: -30.444
flat angles C4'-P-C4' energy: -32.915
flat angles P-C4'-P energy: -25.775
tors. eta vs tors. theta energy: -54.541
Dist. restrs. and SS energy: 2.411 (S_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: 374
Temperature: 1.050000
Total energy: -531.382724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.382724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.511533 (E_RNA)
where:
Base-Base interactions energy: -351.866
where: short stacking energy: -148.139
Base-Backbone interact. energy: -0.037
local terms energy: -181.608979
where:
bonds (distance) C4'-P energy: -32.225
bonds (distance) P-C4' energy: -37.920
flat angles C4'-P-C4' energy: -37.350
flat angles P-C4'-P energy: -26.009
tors. eta vs tors. theta energy: -48.105
Dist. restrs. and SS energy: 2.129 (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: 10
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -511.228942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.228942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.190448 (E_RNA)
where:
Base-Base interactions energy: -342.149
where: short stacking energy: -156.673
Base-Backbone interact. energy: -0.139
local terms energy: -170.902129
where:
bonds (distance) C4'-P energy: -26.846
bonds (distance) P-C4' energy: -30.639
flat angles C4'-P-C4' energy: -35.268
flat angles P-C4'-P energy: -27.355
tors. eta vs tors. theta energy: -50.794
Dist. restrs. and SS energy: 1.962 (S_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: 374
Temperature: 1.150000
Total energy: -476.247396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.247396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.049387 (E_RNA)
where:
Base-Base interactions energy: -332.326
where: short stacking energy: -144.388
Base-Backbone interact. energy: 0.719
local terms energy: -147.442057
where:
bonds (distance) C4'-P energy: -20.916
bonds (distance) P-C4' energy: -31.247
flat angles C4'-P-C4' energy: -35.334
flat angles P-C4'-P energy: -12.573
tors. eta vs tors. theta energy: -47.371
Dist. restrs. and SS energy: 2.802 (S_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: 374
Temperature: 1.200000
Total energy: -408.462086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.462086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.444050 (E_RNA)
where:
Base-Base interactions energy: -262.894
where: short stacking energy: -121.050
Base-Backbone interact. energy: -0.118
local terms energy: -147.431749
where:
bonds (distance) C4'-P energy: -35.910
bonds (distance) P-C4' energy: -24.761
flat angles C4'-P-C4' energy: -33.148
flat angles P-C4'-P energy: -18.691
tors. eta vs tors. theta energy: -34.922
Dist. restrs. and SS energy: 1.982 (S_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: 374
Temperature: 1.250000
Total energy: -409.386685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.386685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.148017 (E_RNA)
where:
Base-Base interactions energy: -263.458
where: short stacking energy: -123.958
Base-Backbone interact. energy: -0.477
local terms energy: -148.212903
where:
bonds (distance) C4'-P energy: -29.849
bonds (distance) P-C4' energy: -27.120
flat angles C4'-P-C4' energy: -31.308
flat angles P-C4'-P energy: -21.185
tors. eta vs tors. theta energy: -38.752
Dist. restrs. and SS energy: 2.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -283.458145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.458145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.491870 (E_RNA)
where:
Base-Base interactions energy: -171.942
where: short stacking energy: -83.127
Base-Backbone interact. energy: 0.305
local terms energy: -114.854327
where:
bonds (distance) C4'-P energy: -27.954
bonds (distance) P-C4' energy: -30.078
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -11.945
tors. eta vs tors. theta energy: -12.788
Dist. restrs. and SS energy: 3.034 (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: 4
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -272.258522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.258522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.916591 (E_RNA)
where:
Base-Base interactions energy: -160.719
where: short stacking energy: -71.034
Base-Backbone interact. energy: -1.399
local terms energy: -113.798465
where:
bonds (distance) C4'-P energy: -37.647
bonds (distance) P-C4' energy: -30.053
flat angles C4'-P-C4' energy: -21.470
flat angles P-C4'-P energy: -18.680
tors. eta vs tors. theta energy: -5.948
Dist. restrs. and SS energy: 3.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -570.467991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.467991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.199443 (E_RNA)
where:
Base-Base interactions energy: -400.061
where: short stacking energy: -188.840
Base-Backbone interact. energy: -0.058
local terms energy: -172.080893
where:
bonds (distance) C4'-P energy: -28.076
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -37.575
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -56.270
Dist. restrs. and SS energy: 1.731 (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: 3
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -565.421063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.421063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.001874 (E_RNA)
where:
Base-Base interactions energy: -384.058
where: short stacking energy: -176.641
Base-Backbone interact. energy: -0.289
local terms energy: -182.654873
where:
bonds (distance) C4'-P energy: -35.696
bonds (distance) P-C4' energy: -33.401
flat angles C4'-P-C4' energy: -33.069
flat angles P-C4'-P energy: -25.551
tors. eta vs tors. theta energy: -54.938
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -522.798242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.798242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.642817 (E_RNA)
where:
Base-Base interactions energy: -347.384
where: short stacking energy: -151.967
Base-Backbone interact. energy: -0.137
local terms energy: -178.121693
where:
bonds (distance) C4'-P energy: -30.975
bonds (distance) P-C4' energy: -35.498
flat angles C4'-P-C4' energy: -34.010
flat angles P-C4'-P energy: -28.265
tors. eta vs tors. theta energy: -49.374
Dist. restrs. and SS energy: 2.845 (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: 5
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -523.531869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.531869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.035115 (E_RNA)
where:
Base-Base interactions energy: -350.525
where: short stacking energy: -146.966
Base-Backbone interact. energy: 1.623
local terms energy: -177.133106
where:
bonds (distance) C4'-P energy: -35.402
bonds (distance) P-C4' energy: -32.844
flat angles C4'-P-C4' energy: -39.872
flat angles P-C4'-P energy: -24.855
tors. eta vs tors. theta energy: -44.161
Dist. restrs. and SS energy: 2.503 (S_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: 375
Temperature: 1.100000
Total energy: -510.355791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.355791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.194724 (E_RNA)
where:
Base-Base interactions energy: -332.702
where: short stacking energy: -159.376
Base-Backbone interact. energy: -0.071
local terms energy: -179.421738
where:
bonds (distance) C4'-P energy: -33.977
bonds (distance) P-C4' energy: -34.485
flat angles C4'-P-C4' energy: -34.541
flat angles P-C4'-P energy: -24.890
tors. eta vs tors. theta energy: -51.529
Dist. restrs. and SS energy: 1.839 (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: 1
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -478.025364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.025364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.978735 (E_RNA)
where:
Base-Base interactions energy: -322.334
where: short stacking energy: -138.964
Base-Backbone interact. energy: -0.318
local terms energy: -158.487297
where:
bonds (distance) C4'-P energy: -34.312
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -28.281
tors. eta vs tors. theta energy: -36.009
Dist. restrs. and SS energy: 2.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -382.650188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.650188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.502540 (E_RNA)
where:
Base-Base interactions energy: -237.570
where: short stacking energy: -105.807
Base-Backbone interact. energy: -1.437
local terms energy: -145.494900
where:
bonds (distance) C4'-P energy: -33.062
bonds (distance) P-C4' energy: -34.669
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -16.638
tors. eta vs tors. theta energy: -32.324
Dist. restrs. and SS energy: 1.852 (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: 9
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -391.178523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.178523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.178172 (E_RNA)
where:
Base-Base interactions energy: -251.681
where: short stacking energy: -116.566
Base-Backbone interact. energy: 0.314
local terms energy: -141.810910
where:
bonds (distance) C4'-P energy: -25.241
bonds (distance) P-C4' energy: -32.888
flat angles C4'-P-C4' energy: -32.727
flat angles P-C4'-P energy: -17.988
tors. eta vs tors. theta energy: -32.968
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -278.492778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.492778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.788444 (E_RNA)
where:
Base-Base interactions energy: -155.564
where: short stacking energy: -66.359
Base-Backbone interact. energy: -1.528
local terms energy: -123.696306
where:
bonds (distance) C4'-P energy: -32.148
bonds (distance) P-C4' energy: -21.899
flat angles C4'-P-C4' energy: -34.334
flat angles P-C4'-P energy: -17.101
tors. eta vs tors. theta energy: -18.213
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -267.514186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.514186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.779089 (E_RNA)
where:
Base-Base interactions energy: -171.988
where: short stacking energy: -83.370
Base-Backbone interact. energy: 0.914
local terms energy: -99.166320
where:
bonds (distance) C4'-P energy: -24.174
bonds (distance) P-C4' energy: -15.634
flat angles C4'-P-C4' energy: -25.555
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -12.884
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -561.313016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.313016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.946704 (E_RNA)
where:
Base-Base interactions energy: -389.810
where: short stacking energy: -166.566
Base-Backbone interact. energy: -0.119
local terms energy: -175.018435
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -37.923
flat angles C4'-P-C4' energy: -34.235
flat angles P-C4'-P energy: -25.837
tors. eta vs tors. theta energy: -46.811
Dist. restrs. and SS energy: 3.634 (S_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: 376
Temperature: 0.950000
Total energy: -555.528596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.528596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.185760 (E_RNA)
where:
Base-Base interactions energy: -392.201
where: short stacking energy: -145.834
Base-Backbone interact. energy: 0.408
local terms energy: -165.392248
where:
bonds (distance) C4'-P energy: -33.484
bonds (distance) P-C4' energy: -32.979
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -46.038
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -527.777988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.777988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.191170 (E_RNA)
where:
Base-Base interactions energy: -365.842
where: short stacking energy: -158.226
Base-Backbone interact. energy: -0.292
local terms energy: -163.057710
where:
bonds (distance) C4'-P energy: -28.626
bonds (distance) P-C4' energy: -34.432
flat angles C4'-P-C4' energy: -32.963
flat angles P-C4'-P energy: -17.173
tors. eta vs tors. theta energy: -49.864
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -511.713356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.713356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.836300 (E_RNA)
where:
Base-Base interactions energy: -354.472
where: short stacking energy: -156.832
Base-Backbone interact. energy: -0.218
local terms energy: -160.146084
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -33.044
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -50.764
Dist. restrs. and SS energy: 3.123 (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: 10
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -522.847579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.847579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.898066 (E_RNA)
where:
Base-Base interactions energy: -348.270
where: short stacking energy: -169.343
Base-Backbone interact. energy: -0.159
local terms energy: -177.468903
where:
bonds (distance) C4'-P energy: -24.424
bonds (distance) P-C4' energy: -36.266
flat angles C4'-P-C4' energy: -36.745
flat angles P-C4'-P energy: -25.475
tors. eta vs tors. theta energy: -54.559
Dist. restrs. and SS energy: 3.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -476.507474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.507474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.215353 (E_RNA)
where:
Base-Base interactions energy: -322.901
where: short stacking energy: -135.197
Base-Backbone interact. energy: 0.324
local terms energy: -155.638610
where:
bonds (distance) C4'-P energy: -29.981
bonds (distance) P-C4' energy: -36.392
flat angles C4'-P-C4' energy: -30.093
flat angles P-C4'-P energy: -21.476
tors. eta vs tors. theta energy: -37.697
Dist. restrs. and SS energy: 1.708 (S_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: 376
Temperature: 1.200000
Total energy: -403.583946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.583946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.345100 (E_RNA)
where:
Base-Base interactions energy: -269.649
where: short stacking energy: -129.762
Base-Backbone interact. energy: -0.172
local terms energy: -136.523727
where:
bonds (distance) C4'-P energy: -20.920
bonds (distance) P-C4' energy: -33.912
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -23.846
tors. eta vs tors. theta energy: -28.726
Dist. restrs. and SS energy: 2.761 (S_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: 376
Temperature: 1.250000
Total energy: -367.939963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.939963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.594512 (E_RNA)
where:
Base-Base interactions energy: -230.238
where: short stacking energy: -93.979
Base-Backbone interact. energy: -0.107
local terms energy: -140.250205
where:
bonds (distance) C4'-P energy: -28.728
bonds (distance) P-C4' energy: -34.690
flat angles C4'-P-C4' energy: -35.738
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -26.668
Dist. restrs. and SS energy: 2.655 (S_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: 376
Temperature: 1.300000
Total energy: -323.316896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.316896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.818142 (E_RNA)
where:
Base-Base interactions energy: -195.255
where: short stacking energy: -105.191
Base-Backbone interact. energy: 0.090
local terms energy: -130.653405
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -21.856
flat angles C4'-P-C4' energy: -32.777
flat angles P-C4'-P energy: -23.964
tors. eta vs tors. theta energy: -23.829
Dist. restrs. and SS energy: 2.501 (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: 7
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -262.299619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.299619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.483222 (E_RNA)
where:
Base-Base interactions energy: -161.127
where: short stacking energy: -84.302
Base-Backbone interact. energy: -0.441
local terms energy: -105.427460
where:
bonds (distance) C4'-P energy: -31.438
bonds (distance) P-C4' energy: -24.412
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -4.577
tors. eta vs tors. theta energy: -22.239
Dist. restrs. and SS energy: 2.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.512 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -565.603574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.603574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.729943 (E_RNA)
where:
Base-Base interactions energy: -377.039
where: short stacking energy: -176.522
Base-Backbone interact. energy: -0.003
local terms energy: -190.856503
where:
bonds (distance) C4'-P energy: -32.880
bonds (distance) P-C4' energy: -35.097
flat angles C4'-P-C4' energy: -37.909
flat angles P-C4'-P energy: -28.659
tors. eta vs tors. theta energy: -56.312
Dist. restrs. and SS energy: 2.126 (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: 377
Temperature: 0.950000
Total energy: -572.107738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.107738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.894042 (E_RNA)
where:
Base-Base interactions energy: -395.055
where: short stacking energy: -156.245
Base-Backbone interact. energy: -0.244
local terms energy: -178.595559
where:
bonds (distance) C4'-P energy: -30.449
bonds (distance) P-C4' energy: -34.192
flat angles C4'-P-C4' energy: -39.555
flat angles P-C4'-P energy: -26.835
tors. eta vs tors. theta energy: -47.565
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -530.678581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.678581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.155292 (E_RNA)
where:
Base-Base interactions energy: -358.953
where: short stacking energy: -146.040
Base-Backbone interact. energy: -1.605
local terms energy: -171.597031
where:
bonds (distance) C4'-P energy: -29.754
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -39.759
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -50.335
Dist. restrs. and SS energy: 1.477 (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: 10
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -531.347440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.347440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.458716 (E_RNA)
where:
Base-Base interactions energy: -366.634
where: short stacking energy: -165.903
Base-Backbone interact. energy: -0.287
local terms energy: -166.537674
where:
bonds (distance) C4'-P energy: -31.415
bonds (distance) P-C4' energy: -24.959
flat angles C4'-P-C4' energy: -32.974
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -54.723
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -489.289102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.289102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.712091 (E_RNA)
where:
Base-Base interactions energy: -344.507
where: short stacking energy: -158.326
Base-Backbone interact. energy: -0.162
local terms energy: -148.043578
where:
bonds (distance) C4'-P energy: -26.408
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -25.945
flat angles P-C4'-P energy: -19.491
tors. eta vs tors. theta energy: -48.605
Dist. restrs. and SS energy: 3.423 (S_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: 377
Temperature: 1.150000
Total energy: -414.059315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.059315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.272698 (E_RNA)
where:
Base-Base interactions energy: -261.522
where: short stacking energy: -125.082
Base-Backbone interact. energy: 1.652
local terms energy: -157.402132
where:
bonds (distance) C4'-P energy: -33.435
bonds (distance) P-C4' energy: -34.536
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -20.035
tors. eta vs tors. theta energy: -36.343
Dist. restrs. and SS energy: 3.213 (S_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: 377
Temperature: 1.200000
Total energy: -459.541446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.541446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.027337 (E_RNA)
where:
Base-Base interactions energy: -310.628
where: short stacking energy: -126.164
Base-Backbone interact. energy: -0.031
local terms energy: -150.368372
where:
bonds (distance) C4'-P energy: -28.442
bonds (distance) P-C4' energy: -25.094
flat angles C4'-P-C4' energy: -32.974
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -39.614
Dist. restrs. and SS energy: 1.486 (S_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: 377
Temperature: 1.250000
Total energy: -351.274814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.274814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.637310 (E_RNA)
where:
Base-Base interactions energy: -227.116
where: short stacking energy: -95.447
Base-Backbone interact. energy: -0.587
local terms energy: -126.934507
where:
bonds (distance) C4'-P energy: -19.762
bonds (distance) P-C4' energy: -33.836
flat angles C4'-P-C4' energy: -34.685
flat angles P-C4'-P energy: -16.431
tors. eta vs tors. theta energy: -22.220
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -272.392780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.392780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.737450 (E_RNA)
where:
Base-Base interactions energy: -152.591
where: short stacking energy: -66.419
Base-Backbone interact. energy: -0.943
local terms energy: -121.203343
where:
bonds (distance) C4'-P energy: -29.853
bonds (distance) P-C4' energy: -35.113
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -4.273
Dist. restrs. and SS energy: 2.345 (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: 7
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -282.129896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.129896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.577684 (E_RNA)
where:
Base-Base interactions energy: -173.956
where: short stacking energy: -84.010
Base-Backbone interact. energy: -1.088
local terms energy: -111.006734
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -13.444
tors. eta vs tors. theta energy: -12.220
Dist. restrs. and SS energy: 3.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 3
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -580.551439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.551439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.870761 (E_RNA)
where:
Base-Base interactions energy: -392.280
where: short stacking energy: -172.863
Base-Backbone interact. energy: -0.053
local terms energy: -190.537520
where:
bonds (distance) C4'-P energy: -35.492
bonds (distance) P-C4' energy: -35.827
flat angles C4'-P-C4' energy: -35.048
flat angles P-C4'-P energy: -26.773
tors. eta vs tors. theta energy: -57.397
Dist. restrs. and SS energy: 2.319 (S_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: 378
Temperature: 0.950000
Total energy: -566.503312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.503312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.899680 (E_RNA)
where:
Base-Base interactions energy: -395.700
where: short stacking energy: -169.217
Base-Backbone interact. energy: -0.475
local terms energy: -172.873004
where:
bonds (distance) C4'-P energy: -32.328
bonds (distance) P-C4' energy: -31.095
flat angles C4'-P-C4' energy: -34.911
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -50.082
Dist. restrs. and SS energy: 2.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -537.309939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.309939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.543526 (E_RNA)
where:
Base-Base interactions energy: -366.036
where: short stacking energy: -154.497
Base-Backbone interact. energy: -1.510
local terms energy: -172.101552
where:
bonds (distance) C4'-P energy: -31.699
bonds (distance) P-C4' energy: -35.358
flat angles C4'-P-C4' energy: -33.795
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -50.111
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -509.568723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.568723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.930459 (E_RNA)
where:
Base-Base interactions energy: -348.376
where: short stacking energy: -144.277
Base-Backbone interact. energy: -0.757
local terms energy: -162.797732
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -35.670
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -27.714
tors. eta vs tors. theta energy: -40.994
Dist. restrs. and SS energy: 2.362 (S_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: 378
Temperature: 1.100000
Total energy: -507.760677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.760677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.941456 (E_RNA)
where:
Base-Base interactions energy: -341.674
where: short stacking energy: -148.673
Base-Backbone interact. energy: -0.829
local terms energy: -167.438505
where:
bonds (distance) C4'-P energy: -30.272
bonds (distance) P-C4' energy: -32.256
flat angles C4'-P-C4' energy: -36.469
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -46.012
Dist. restrs. and SS energy: 2.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -414.291361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.291361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.280797 (E_RNA)
where:
Base-Base interactions energy: -274.919
where: short stacking energy: -118.307
Base-Backbone interact. energy: -0.602
local terms energy: -140.760047
where:
bonds (distance) C4'-P energy: -29.983
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -35.341
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -35.622
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -422.386955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.386955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.759318 (E_RNA)
where:
Base-Base interactions energy: -299.194
where: short stacking energy: -129.496
Base-Backbone interact. energy: -0.168
local terms energy: -126.436442
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -29.646
flat angles C4'-P-C4' energy: -25.780
flat angles P-C4'-P energy: -14.815
tors. eta vs tors. theta energy: -27.000
Dist. restrs. and SS energy: 3.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -350.589323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.589323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.654519 (E_RNA)
where:
Base-Base interactions energy: -216.287
where: short stacking energy: -91.151
Base-Backbone interact. energy: -0.733
local terms energy: -136.635274
where:
bonds (distance) C4'-P energy: -29.536
bonds (distance) P-C4' energy: -32.705
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -20.925
tors. eta vs tors. theta energy: -22.088
Dist. restrs. and SS energy: 3.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -273.304664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.304664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.371413 (E_RNA)
where:
Base-Base interactions energy: -170.370
where: short stacking energy: -76.621
Base-Backbone interact. energy: -1.134
local terms energy: -103.867290
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -24.103
flat angles P-C4'-P energy: -13.206
tors. eta vs tors. theta energy: -9.722
Dist. restrs. and SS energy: 2.067 (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: 7
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -261.766270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.766270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.211122 (E_RNA)
where:
Base-Base interactions energy: -162.624
where: short stacking energy: -75.358
Base-Backbone interact. energy: 0.551
local terms energy: -103.138597
where:
bonds (distance) C4'-P energy: -26.824
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -5.040
tors. eta vs tors. theta energy: -12.147
Dist. restrs. and SS energy: 3.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 3
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -581.615647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.615647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.580390 (E_RNA)
where:
Base-Base interactions energy: -397.008
where: short stacking energy: -163.580
Base-Backbone interact. energy: -0.273
local terms energy: -186.299486
where:
bonds (distance) C4'-P energy: -33.322
bonds (distance) P-C4' energy: -39.103
flat angles C4'-P-C4' energy: -34.550
flat angles P-C4'-P energy: -28.534
tors. eta vs tors. theta energy: -50.792
Dist. restrs. and SS energy: 1.965 (S_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: 379
Temperature: 0.950000
Total energy: -553.001544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.001544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.516392 (E_RNA)
where:
Base-Base interactions energy: -373.055
where: short stacking energy: -164.919
Base-Backbone interact. energy: 0.273
local terms energy: -182.734204
where:
bonds (distance) C4'-P energy: -29.494
bonds (distance) P-C4' energy: -41.646
flat angles C4'-P-C4' energy: -39.840
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -48.647
Dist. restrs. and SS energy: 2.515 (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: 2
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -548.905501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.905501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.414622 (E_RNA)
where:
Base-Base interactions energy: -371.004
where: short stacking energy: -168.962
Base-Backbone interact. energy: -0.675
local terms energy: -179.958385
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -30.604
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -32.074
tors. eta vs tors. theta energy: -57.429
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -519.666358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.666358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.255905 (E_RNA)
where:
Base-Base interactions energy: -358.397
where: short stacking energy: -154.870
Base-Backbone interact. energy: -0.167
local terms energy: -163.692416
where:
bonds (distance) C4'-P energy: -29.407
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -33.922
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -44.644
Dist. restrs. and SS energy: 2.590 (S_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: 379
Temperature: 1.100000
Total energy: -505.318514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.318514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.434746 (E_RNA)
where:
Base-Base interactions energy: -350.337
where: short stacking energy: -145.188
Base-Backbone interact. energy: 0.010
local terms energy: -157.107045
where:
bonds (distance) C4'-P energy: -24.966
bonds (distance) P-C4' energy: -32.542
flat angles C4'-P-C4' energy: -37.054
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -41.141
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -470.192805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.192805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.187434 (E_RNA)
where:
Base-Base interactions energy: -326.604
where: short stacking energy: -140.554
Base-Backbone interact. energy: -0.420
local terms energy: -147.163692
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -27.381
flat angles C4'-P-C4' energy: -34.356
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -39.785
Dist. restrs. and SS energy: 3.995 (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: 6
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -409.116761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.116761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.049221 (E_RNA)
where:
Base-Base interactions energy: -255.559
where: short stacking energy: -126.542
Base-Backbone interact. energy: -0.443
local terms energy: -155.389408
where:
bonds (distance) C4'-P energy: -28.037
bonds (distance) P-C4' energy: -32.850
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -37.194
Dist. restrs. and SS energy: 1.932 (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: 4
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -348.115980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.115980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.396291 (E_RNA)
where:
Base-Base interactions energy: -219.389
where: short stacking energy: -102.895
Base-Backbone interact. energy: -0.318
local terms energy: -130.689908
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -25.489
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -25.711
tors. eta vs tors. theta energy: -24.283
Dist. restrs. and SS energy: 2.280 (S_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: 379
Temperature: 1.300000
Total energy: -334.764277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.764277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.974365 (E_RNA)
where:
Base-Base interactions energy: -200.020
where: short stacking energy: -82.218
Base-Backbone interact. energy: -0.335
local terms energy: -137.618954
where:
bonds (distance) C4'-P energy: -34.192
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -30.001
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -21.133
Dist. restrs. and SS energy: 3.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -249.413736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.413736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.429857 (E_RNA)
where:
Base-Base interactions energy: -136.802
where: short stacking energy: -63.296
Base-Backbone interact. energy: -0.315
local terms energy: -115.312615
where:
bonds (distance) C4'-P energy: -31.865
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -23.779
flat angles P-C4'-P energy: -25.653
tors. eta vs tors. theta energy: -4.172
Dist. restrs. and SS energy: 3.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 3
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -581.845497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.845497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.595906 (E_RNA)
where:
Base-Base interactions energy: -392.712
where: short stacking energy: -159.058
Base-Backbone interact. energy: 0.569
local terms energy: -191.452243
where:
bonds (distance) C4'-P energy: -34.640
bonds (distance) P-C4' energy: -39.903
flat angles C4'-P-C4' energy: -37.475
flat angles P-C4'-P energy: -30.926
tors. eta vs tors. theta energy: -48.508
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -555.377456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.377456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.970125 (E_RNA)
where:
Base-Base interactions energy: -369.409
where: short stacking energy: -172.125
Base-Backbone interact. energy: -0.969
local terms energy: -186.591473
where:
bonds (distance) C4'-P energy: -37.279
bonds (distance) P-C4' energy: -37.114
flat angles C4'-P-C4' energy: -34.133
flat angles P-C4'-P energy: -25.084
tors. eta vs tors. theta energy: -52.981
Dist. restrs. and SS energy: 1.593 (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: 2
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -560.612859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.612859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.511587 (E_RNA)
where:
Base-Base interactions energy: -389.957
where: short stacking energy: -172.237
Base-Backbone interact. energy: -0.363
local terms energy: -176.646758
where:
bonds (distance) C4'-P energy: -37.199
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -29.620
flat angles P-C4'-P energy: -25.069
tors. eta vs tors. theta energy: -55.561
Dist. restrs. and SS energy: 2.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.455 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -522.520349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.520349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.325025 (E_RNA)
where:
Base-Base interactions energy: -352.951
where: short stacking energy: -152.495
Base-Backbone interact. energy: -0.112
local terms energy: -171.262336
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -31.141
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -28.106
tors. eta vs tors. theta energy: -50.956
Dist. restrs. and SS energy: 1.805 (S_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: 380
Temperature: 1.100000
Total energy: -502.193501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.193501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.562565 (E_RNA)
where:
Base-Base interactions energy: -339.054
where: short stacking energy: -144.220
Base-Backbone interact. energy: -0.215
local terms energy: -165.523346
where:
bonds (distance) C4'-P energy: -37.844
bonds (distance) P-C4' energy: -33.785
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -24.097
tors. eta vs tors. theta energy: -36.549
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -474.392282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.392282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.938449 (E_RNA)
where:
Base-Base interactions energy: -317.340
where: short stacking energy: -140.206
Base-Backbone interact. energy: -0.103
local terms energy: -158.508301
where:
bonds (distance) C4'-P energy: -35.799
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -36.204
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -36.591
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -395.321699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.321699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.056972 (E_RNA)
where:
Base-Base interactions energy: -267.829
where: short stacking energy: -111.615
Base-Backbone interact. energy: -0.071
local terms energy: -129.157182
where:
bonds (distance) C4'-P energy: -26.173
bonds (distance) P-C4' energy: -24.098
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -24.354
Dist. restrs. and SS energy: 1.735 (S_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: 380
Temperature: 1.250000
Total energy: -318.079306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.079306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.113577 (E_RNA)
where:
Base-Base interactions energy: -214.564
where: short stacking energy: -96.990
Base-Backbone interact. energy: 1.876
local terms energy: -108.426138
where:
bonds (distance) C4'-P energy: -21.910
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -24.160
flat angles P-C4'-P energy: -17.613
tors. eta vs tors. theta energy: -16.378
Dist. restrs. and SS energy: 3.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -355.910828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.910828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.859189 (E_RNA)
where:
Base-Base interactions energy: -218.840
where: short stacking energy: -124.396
Base-Backbone interact. energy: -0.076
local terms energy: -138.942460
where:
bonds (distance) C4'-P energy: -20.178
bonds (distance) P-C4' energy: -31.173
flat angles C4'-P-C4' energy: -36.664
flat angles P-C4'-P energy: -17.017
tors. eta vs tors. theta energy: -33.909
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -252.686619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.686619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.690735 (E_RNA)
where:
Base-Base interactions energy: -155.834
where: short stacking energy: -58.533
Base-Backbone interact. energy: -2.528
local terms energy: -96.545629
where:
bonds (distance) C4'-P energy: -28.393
bonds (distance) P-C4' energy: -29.140
flat angles C4'-P-C4' energy: -14.858
flat angles P-C4'-P energy: -17.072
tors. eta vs tors. theta energy: -7.083
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 3
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -587.812778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.812778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.722883 (E_RNA)
where:
Base-Base interactions energy: -393.251
where: short stacking energy: -170.334
Base-Backbone interact. energy: -0.309
local terms energy: -197.045834
where:
bonds (distance) C4'-P energy: -35.754
bonds (distance) P-C4' energy: -40.928
flat angles C4'-P-C4' energy: -39.483
flat angles P-C4'-P energy: -27.756
tors. eta vs tors. theta energy: -53.126
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -575.780547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.780547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.817100 (E_RNA)
where:
Base-Base interactions energy: -401.345
where: short stacking energy: -177.293
Base-Backbone interact. energy: -0.544
local terms energy: -176.927919
where:
bonds (distance) C4'-P energy: -27.550
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -36.340
flat angles P-C4'-P energy: -29.237
tors. eta vs tors. theta energy: -52.848
Dist. restrs. and SS energy: 3.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -536.507101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.507101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.827546 (E_RNA)
where:
Base-Base interactions energy: -355.553
where: short stacking energy: -157.183
Base-Backbone interact. energy: -0.473
local terms energy: -182.801575
where:
bonds (distance) C4'-P energy: -27.659
bonds (distance) P-C4' energy: -36.695
flat angles C4'-P-C4' energy: -39.622
flat angles P-C4'-P energy: -25.648
tors. eta vs tors. theta energy: -53.178
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -514.152202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.152202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.845253 (E_RNA)
where:
Base-Base interactions energy: -350.011
where: short stacking energy: -146.965
Base-Backbone interact. energy: -0.412
local terms energy: -165.422250
where:
bonds (distance) C4'-P energy: -27.907
bonds (distance) P-C4' energy: -32.281
flat angles C4'-P-C4' energy: -38.954
flat angles P-C4'-P energy: -22.587
tors. eta vs tors. theta energy: -43.694
Dist. restrs. and SS energy: 1.693 (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: 381
Temperature: 1.100000
Total energy: -498.251707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.251707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.782301 (E_RNA)
where:
Base-Base interactions energy: -341.867
where: short stacking energy: -149.725
Base-Backbone interact. energy: -0.242
local terms energy: -158.256120
where:
bonds (distance) C4'-P energy: -21.969
bonds (distance) P-C4' energy: -34.752
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -50.785
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -458.443127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.443127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.217799 (E_RNA)
where:
Base-Base interactions energy: -320.775
where: short stacking energy: -134.871
Base-Backbone interact. energy: -1.239
local terms energy: -139.204188
where:
bonds (distance) C4'-P energy: -27.358
bonds (distance) P-C4' energy: -24.137
flat angles C4'-P-C4' energy: -33.888
flat angles P-C4'-P energy: -18.404
tors. eta vs tors. theta energy: -35.418
Dist. restrs. and SS energy: 2.775 (S_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: 381
Temperature: 1.200000
Total energy: -377.922720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.922720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.104609 (E_RNA)
where:
Base-Base interactions energy: -246.862
where: short stacking energy: -110.582
Base-Backbone interact. energy: -0.539
local terms energy: -131.702762
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -24.874
flat angles C4'-P-C4' energy: -27.631
flat angles P-C4'-P energy: -17.546
tors. eta vs tors. theta energy: -36.030
Dist. restrs. and SS energy: 1.182 (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: 9
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -317.501130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.501130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.273753 (E_RNA)
where:
Base-Base interactions energy: -196.650
where: short stacking energy: -100.780
Base-Backbone interact. energy: -0.650
local terms energy: -122.974577
where:
bonds (distance) C4'-P energy: -29.478
bonds (distance) P-C4' energy: -20.908
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -17.556
tors. eta vs tors. theta energy: -25.452
Dist. restrs. and SS energy: 2.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -311.165098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.165098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.768378 (E_RNA)
where:
Base-Base interactions energy: -182.079
where: short stacking energy: -97.807
Base-Backbone interact. energy: -0.815
local terms energy: -130.874447
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -35.134
flat angles C4'-P-C4' energy: -28.123
flat angles P-C4'-P energy: -12.913
tors. eta vs tors. theta energy: -27.625
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -258.192215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.192215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.390562 (E_RNA)
where:
Base-Base interactions energy: -141.294
where: short stacking energy: -72.380
Base-Backbone interact. energy: -0.294
local terms energy: -119.802915
where:
bonds (distance) C4'-P energy: -35.047
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -26.335
flat angles P-C4'-P energy: -16.661
tors. eta vs tors. theta energy: -12.158
Dist. restrs. and SS energy: 3.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -578.459616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.459616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.845757 (E_RNA)
where:
Base-Base interactions energy: -398.143
where: short stacking energy: -179.739
Base-Backbone interact. energy: -0.136
local terms energy: -181.566237
where:
bonds (distance) C4'-P energy: -28.285
bonds (distance) P-C4' energy: -39.755
flat angles C4'-P-C4' energy: -33.704
flat angles P-C4'-P energy: -21.851
tors. eta vs tors. theta energy: -57.972
Dist. restrs. and SS energy: 1.386 (S_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: 382
Temperature: 0.950000
Total energy: -567.699237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.699237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.183478 (E_RNA)
where:
Base-Base interactions energy: -393.934
where: short stacking energy: -160.546
Base-Backbone interact. energy: 0.816
local terms energy: -176.065562
where:
bonds (distance) C4'-P energy: -35.905
bonds (distance) P-C4' energy: -26.149
flat angles C4'-P-C4' energy: -36.847
flat angles P-C4'-P energy: -25.481
tors. eta vs tors. theta energy: -51.684
Dist. restrs. and SS energy: 1.484 (S_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: 382
Temperature: 1.000000
Total energy: -524.295728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.295728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.908055 (E_RNA)
where:
Base-Base interactions energy: -346.889
where: short stacking energy: -145.105
Base-Backbone interact. energy: -0.517
local terms energy: -179.501347
where:
bonds (distance) C4'-P energy: -29.962
bonds (distance) P-C4' energy: -36.830
flat angles C4'-P-C4' energy: -38.674
flat angles P-C4'-P energy: -27.865
tors. eta vs tors. theta energy: -46.170
Dist. restrs. and SS energy: 2.612 (S_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: 382
Temperature: 1.050000
Total energy: -510.300969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.300969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.875296 (E_RNA)
where:
Base-Base interactions energy: -356.405
where: short stacking energy: -153.802
Base-Backbone interact. energy: -0.194
local terms energy: -155.276488
where:
bonds (distance) C4'-P energy: -30.646
bonds (distance) P-C4' energy: -36.037
flat angles C4'-P-C4' energy: -29.216
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -46.621
Dist. restrs. and SS energy: 1.574 (S_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: 382
Temperature: 1.100000
Total energy: -484.461925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.461925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.369291 (E_RNA)
where:
Base-Base interactions energy: -317.145
where: short stacking energy: -147.701
Base-Backbone interact. energy: 1.304
local terms energy: -170.528377
where:
bonds (distance) C4'-P energy: -27.744
bonds (distance) P-C4' energy: -33.790
flat angles C4'-P-C4' energy: -38.152
flat angles P-C4'-P energy: -26.474
tors. eta vs tors. theta energy: -44.368
Dist. restrs. and SS energy: 1.907 (S_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: 382
Temperature: 1.150000
Total energy: -452.585401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.585401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.778955 (E_RNA)
where:
Base-Base interactions energy: -306.558
where: short stacking energy: -126.793
Base-Backbone interact. energy: -1.365
local terms energy: -148.856508
where:
bonds (distance) C4'-P energy: -22.824
bonds (distance) P-C4' energy: -29.419
flat angles C4'-P-C4' energy: -31.774
flat angles P-C4'-P energy: -25.653
tors. eta vs tors. theta energy: -39.187
Dist. restrs. and SS energy: 4.194 (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: 9
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -344.185766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.185766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.624354 (E_RNA)
where:
Base-Base interactions energy: -214.555
where: short stacking energy: -101.238
Base-Backbone interact. energy: -0.262
local terms energy: -130.807489
where:
bonds (distance) C4'-P energy: -33.395
bonds (distance) P-C4' energy: -24.617
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -17.973
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -367.855702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.855702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.503806 (E_RNA)
where:
Base-Base interactions energy: -230.602
where: short stacking energy: -97.774
Base-Backbone interact. energy: 0.087
local terms energy: -138.988876
where:
bonds (distance) C4'-P energy: -33.894
bonds (distance) P-C4' energy: -35.879
flat angles C4'-P-C4' energy: -28.239
flat angles P-C4'-P energy: -14.538
tors. eta vs tors. theta energy: -26.440
Dist. restrs. and SS energy: 1.648 (S_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: 382
Temperature: 1.300000
Total energy: -284.971090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.971090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.818051 (E_RNA)
where:
Base-Base interactions energy: -174.054
where: short stacking energy: -70.310
Base-Backbone interact. energy: -0.392
local terms energy: -113.372816
where:
bonds (distance) C4'-P energy: -25.272
bonds (distance) P-C4' energy: -28.957
flat angles C4'-P-C4' energy: -25.277
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -10.406
Dist. restrs. and SS energy: 2.847 (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: 7
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -259.310754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.310754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.321752 (E_RNA)
where:
Base-Base interactions energy: -156.296
where: short stacking energy: -73.102
Base-Backbone interact. energy: -0.513
local terms energy: -104.513306
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -22.050
flat angles C4'-P-C4' energy: -28.488
flat angles P-C4'-P energy: -10.888
tors. eta vs tors. theta energy: -12.304
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -581.866031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.866031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.691290 (E_RNA)
where:
Base-Base interactions energy: -386.754
where: short stacking energy: -180.431
Base-Backbone interact. energy: -0.000
local terms energy: -196.936978
where:
bonds (distance) C4'-P energy: -35.336
bonds (distance) P-C4' energy: -31.905
flat angles C4'-P-C4' energy: -43.241
flat angles P-C4'-P energy: -31.291
tors. eta vs tors. theta energy: -55.163
Dist. restrs. and SS energy: 1.825 (S_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: 383
Temperature: 0.950000
Total energy: -570.387616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.387616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.256307 (E_RNA)
where:
Base-Base interactions energy: -391.829
where: short stacking energy: -164.473
Base-Backbone interact. energy: -0.356
local terms energy: -180.071601
where:
bonds (distance) C4'-P energy: -30.050
bonds (distance) P-C4' energy: -34.302
flat angles C4'-P-C4' energy: -36.258
flat angles P-C4'-P energy: -26.556
tors. eta vs tors. theta energy: -52.906
Dist. restrs. and SS energy: 1.869 (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: 10
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -523.739080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.739080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.482875 (E_RNA)
where:
Base-Base interactions energy: -339.278
where: short stacking energy: -139.598
Base-Backbone interact. energy: -0.403
local terms energy: -186.802469
where:
bonds (distance) C4'-P energy: -35.212
bonds (distance) P-C4' energy: -37.871
flat angles C4'-P-C4' energy: -42.054
flat angles P-C4'-P energy: -25.387
tors. eta vs tors. theta energy: -46.279
Dist. restrs. and SS energy: 2.744 (S_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: 383
Temperature: 1.050000
Total energy: -512.387207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.387207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.771140 (E_RNA)
where:
Base-Base interactions energy: -354.575
where: short stacking energy: -151.390
Base-Backbone interact. energy: -0.198
local terms energy: -160.980988
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -33.311
flat angles C4'-P-C4' energy: -30.797
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -45.448
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -490.615345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.615345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.031986 (E_RNA)
where:
Base-Base interactions energy: -321.628
where: short stacking energy: -141.852
Base-Backbone interact. energy: -0.002
local terms energy: -171.402352
where:
bonds (distance) C4'-P energy: -33.423
bonds (distance) P-C4' energy: -31.370
flat angles C4'-P-C4' energy: -34.017
flat angles P-C4'-P energy: -23.997
tors. eta vs tors. theta energy: -48.595
Dist. restrs. and SS energy: 2.417 (S_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: 383
Temperature: 1.150000
Total energy: -438.353329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.353329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.314774 (E_RNA)
where:
Base-Base interactions energy: -304.547
where: short stacking energy: -127.769
Base-Backbone interact. energy: -0.511
local terms energy: -137.257326
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -22.390
flat angles C4'-P-C4' energy: -34.906
flat angles P-C4'-P energy: -17.701
tors. eta vs tors. theta energy: -32.511
Dist. restrs. and SS energy: 3.961 (S_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: 383
Temperature: 1.200000
Total energy: -379.142451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.142451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.676707 (E_RNA)
where:
Base-Base interactions energy: -239.089
where: short stacking energy: -121.595
Base-Backbone interact. energy: 0.472
local terms energy: -142.060372
where:
bonds (distance) C4'-P energy: -26.098
bonds (distance) P-C4' energy: -33.954
flat angles C4'-P-C4' energy: -32.550
flat angles P-C4'-P energy: -14.568
tors. eta vs tors. theta energy: -34.891
Dist. restrs. and SS energy: 1.534 (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: 6
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -364.209927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.209927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.073404 (E_RNA)
where:
Base-Base interactions energy: -236.755
where: short stacking energy: -102.272
Base-Backbone interact. energy: -1.876
local terms energy: -127.443119
where:
bonds (distance) C4'-P energy: -26.409
bonds (distance) P-C4' energy: -23.437
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -19.153
tors. eta vs tors. theta energy: -25.839
Dist. restrs. and SS energy: 1.863 (S_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: 383
Temperature: 1.300000
Total energy: -326.139674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.139674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.777721 (E_RNA)
where:
Base-Base interactions energy: -212.771
where: short stacking energy: -102.276
Base-Backbone interact. energy: 3.021
local terms energy: -119.028429
where:
bonds (distance) C4'-P energy: -29.287
bonds (distance) P-C4' energy: -31.339
flat angles C4'-P-C4' energy: -15.511
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -19.940
Dist. restrs. and SS energy: 2.638 (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: 7
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -226.612873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.612873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.753110 (E_RNA)
where:
Base-Base interactions energy: -126.952
where: short stacking energy: -68.651
Base-Backbone interact. energy: -0.097
local terms energy: -105.705305
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -27.027
flat angles C4'-P-C4' energy: -19.150
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -8.233
Dist. restrs. and SS energy: 6.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -583.448166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.448166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.240083 (E_RNA)
where:
Base-Base interactions energy: -391.440
where: short stacking energy: -172.373
Base-Backbone interact. energy: -0.589
local terms energy: -193.211025
where:
bonds (distance) C4'-P energy: -37.124
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -40.363
flat angles P-C4'-P energy: -26.808
tors. eta vs tors. theta energy: -56.539
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -550.985026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.985026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.628768 (E_RNA)
where:
Base-Base interactions energy: -390.339
where: short stacking energy: -162.323
Base-Backbone interact. energy: -0.231
local terms energy: -163.058508
where:
bonds (distance) C4'-P energy: -23.939
bonds (distance) P-C4' energy: -31.484
flat angles C4'-P-C4' energy: -37.734
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -50.194
Dist. restrs. and SS energy: 2.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -513.453386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.453386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.509684 (E_RNA)
where:
Base-Base interactions energy: -359.374
where: short stacking energy: -153.720
Base-Backbone interact. energy: -0.354
local terms energy: -155.782058
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -31.061
flat angles C4'-P-C4' energy: -33.395
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -40.154
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -515.356502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.356502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.874376 (E_RNA)
where:
Base-Base interactions energy: -346.043
where: short stacking energy: -154.168
Base-Backbone interact. energy: -0.152
local terms energy: -171.680180
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -39.806
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -44.920
Dist. restrs. and SS energy: 2.518 (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: 384
Temperature: 1.100000
Total energy: -497.691899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.691899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.930554 (E_RNA)
where:
Base-Base interactions energy: -345.066
where: short stacking energy: -146.868
Base-Backbone interact. energy: -0.002
local terms energy: -154.862327
where:
bonds (distance) C4'-P energy: -24.420
bonds (distance) P-C4' energy: -28.870
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -23.655
tors. eta vs tors. theta energy: -46.478
Dist. restrs. and SS energy: 2.239 (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: 1
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -480.126789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.126789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.685934 (E_RNA)
where:
Base-Base interactions energy: -322.043
where: short stacking energy: -126.042
Base-Backbone interact. energy: -0.238
local terms energy: -161.605632
where:
bonds (distance) C4'-P energy: -36.041
bonds (distance) P-C4' energy: -34.133
flat angles C4'-P-C4' energy: -33.406
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -37.083
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -383.685653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.685653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.855044 (E_RNA)
where:
Base-Base interactions energy: -237.602
where: short stacking energy: -110.210
Base-Backbone interact. energy: -0.168
local terms energy: -147.084835
where:
bonds (distance) C4'-P energy: -29.740
bonds (distance) P-C4' energy: -33.352
flat angles C4'-P-C4' energy: -36.717
flat angles P-C4'-P energy: -13.751
tors. eta vs tors. theta energy: -33.524
Dist. restrs. and SS energy: 1.169 (S_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: 384
Temperature: 1.250000
Total energy: -353.024945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.024945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.781608 (E_RNA)
where:
Base-Base interactions energy: -209.781
where: short stacking energy: -96.552
Base-Backbone interact. energy: 0.326
local terms energy: -145.326413
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -33.466
flat angles C4'-P-C4' energy: -32.834
flat angles P-C4'-P energy: -26.141
tors. eta vs tors. theta energy: -25.827
Dist. restrs. and SS energy: 1.757 (S_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: 384
Temperature: 1.300000
Total energy: -288.752454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.752454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.849727 (E_RNA)
where:
Base-Base interactions energy: -174.557
where: short stacking energy: -83.568
Base-Backbone interact. energy: 0.529
local terms energy: -115.821641
where:
bonds (distance) C4'-P energy: -23.906
bonds (distance) P-C4' energy: -39.005
flat angles C4'-P-C4' energy: -24.135
flat angles P-C4'-P energy: -11.523
tors. eta vs tors. theta energy: -17.252
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -251.149378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.149378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.648370 (E_RNA)
where:
Base-Base interactions energy: -148.415
where: short stacking energy: -73.900
Base-Backbone interact. energy: -0.886
local terms energy: -103.347924
where:
bonds (distance) C4'-P energy: -21.393
bonds (distance) P-C4' energy: -25.581
flat angles C4'-P-C4' energy: -26.866
flat angles P-C4'-P energy: -14.168
tors. eta vs tors. theta energy: -15.341
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -577.025697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.025697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.089020 (E_RNA)
where:
Base-Base interactions energy: -392.670
where: short stacking energy: -177.987
Base-Backbone interact. energy: -0.540
local terms energy: -185.878889
where:
bonds (distance) C4'-P energy: -27.227
bonds (distance) P-C4' energy: -37.265
flat angles C4'-P-C4' energy: -39.494
flat angles P-C4'-P energy: -24.149
tors. eta vs tors. theta energy: -57.744
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -547.391965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.391965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.697880 (E_RNA)
where:
Base-Base interactions energy: -371.350
where: short stacking energy: -166.119
Base-Backbone interact. energy: -0.063
local terms energy: -178.013599
where:
bonds (distance) C4'-P energy: -36.274
bonds (distance) P-C4' energy: -32.635
flat angles C4'-P-C4' energy: -34.472
flat angles P-C4'-P energy: -28.418
tors. eta vs tors. theta energy: -46.215
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -538.502586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.502586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.215224 (E_RNA)
where:
Base-Base interactions energy: -374.716
where: short stacking energy: -154.603
Base-Backbone interact. energy: -0.107
local terms energy: -166.392206
where:
bonds (distance) C4'-P energy: -30.694
bonds (distance) P-C4' energy: -33.907
flat angles C4'-P-C4' energy: -35.574
flat angles P-C4'-P energy: -23.197
tors. eta vs tors. theta energy: -43.020
Dist. restrs. and SS energy: 2.713 (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: 385
Temperature: 1.050000
Total energy: -527.089622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.089622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.714742 (E_RNA)
where:
Base-Base interactions energy: -352.039
where: short stacking energy: -153.187
Base-Backbone interact. energy: -0.143
local terms energy: -177.532730
where:
bonds (distance) C4'-P energy: -33.190
bonds (distance) P-C4' energy: -33.946
flat angles C4'-P-C4' energy: -36.763
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -53.428
Dist. restrs. and SS energy: 2.625 (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: 8
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -509.335307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.335307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.715434 (E_RNA)
where:
Base-Base interactions energy: -335.963
where: short stacking energy: -153.568
Base-Backbone interact. energy: -0.018
local terms energy: -175.734740
where:
bonds (distance) C4'-P energy: -31.502
bonds (distance) P-C4' energy: -34.090
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -28.407
tors. eta vs tors. theta energy: -50.450
Dist. restrs. and SS energy: 2.380 (S_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: 385
Temperature: 1.150000
Total energy: -392.179823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.179823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.840178 (E_RNA)
where:
Base-Base interactions energy: -249.626
where: short stacking energy: -120.798
Base-Backbone interact. energy: -0.191
local terms energy: -144.022579
where:
bonds (distance) C4'-P energy: -22.610
bonds (distance) P-C4' energy: -24.785
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -28.420
tors. eta vs tors. theta energy: -35.918
Dist. restrs. and SS energy: 1.660 (S_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: 385
Temperature: 1.200000
Total energy: -454.409429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.409429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.045925 (E_RNA)
where:
Base-Base interactions energy: -304.033
where: short stacking energy: -132.682
Base-Backbone interact. energy: -0.571
local terms energy: -152.441238
where:
bonds (distance) C4'-P energy: -27.782
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -41.662
Dist. restrs. and SS energy: 2.636 (S_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: 385
Temperature: 1.250000
Total energy: -387.781393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.781393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.888874 (E_RNA)
where:
Base-Base interactions energy: -252.028
where: short stacking energy: -105.677
Base-Backbone interact. energy: -0.455
local terms energy: -137.405850
where:
bonds (distance) C4'-P energy: -28.122
bonds (distance) P-C4' energy: -23.272
flat angles C4'-P-C4' energy: -34.610
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -29.583
Dist. restrs. and SS energy: 2.107 (S_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: 385
Temperature: 1.300000
Total energy: -275.136241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.136241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.182061 (E_RNA)
where:
Base-Base interactions energy: -152.040
where: short stacking energy: -68.301
Base-Backbone interact. energy: -1.692
local terms energy: -124.450237
where:
bonds (distance) C4'-P energy: -32.121
bonds (distance) P-C4' energy: -34.101
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -9.494
Dist. restrs. and SS energy: 3.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -261.196022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.196022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.301904 (E_RNA)
where:
Base-Base interactions energy: -144.748
where: short stacking energy: -72.152
Base-Backbone interact. energy: -0.706
local terms energy: -117.847793
where:
bonds (distance) C4'-P energy: -31.907
bonds (distance) P-C4' energy: -33.129
flat angles C4'-P-C4' energy: -24.095
flat angles P-C4'-P energy: -15.625
tors. eta vs tors. theta energy: -13.092
Dist. restrs. and SS energy: 2.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -593.331952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.331952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.978388 (E_RNA)
where:
Base-Base interactions energy: -409.651
where: short stacking energy: -182.914
Base-Backbone interact. energy: -0.370
local terms energy: -186.957253
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -34.233
flat angles C4'-P-C4' energy: -42.032
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -60.719
Dist. restrs. and SS energy: 3.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -540.409380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.409380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.161116 (E_RNA)
where:
Base-Base interactions energy: -375.582
where: short stacking energy: -166.911
Base-Backbone interact. energy: -0.105
local terms energy: -166.474368
where:
bonds (distance) C4'-P energy: -30.904
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -38.535
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -46.097
Dist. restrs. and SS energy: 1.752 (S_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: 386
Temperature: 1.000000
Total energy: -542.716137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.716137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.902219 (E_RNA)
where:
Base-Base interactions energy: -373.320
where: short stacking energy: -153.212
Base-Backbone interact. energy: -1.124
local terms energy: -169.457612
where:
bonds (distance) C4'-P energy: -30.479
bonds (distance) P-C4' energy: -33.668
flat angles C4'-P-C4' energy: -35.087
flat angles P-C4'-P energy: -22.674
tors. eta vs tors. theta energy: -47.549
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -517.671207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.671207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.399028 (E_RNA)
where:
Base-Base interactions energy: -348.356
where: short stacking energy: -158.889
Base-Backbone interact. energy: 0.080
local terms energy: -172.123808
where:
bonds (distance) C4'-P energy: -33.684
bonds (distance) P-C4' energy: -27.167
flat angles C4'-P-C4' energy: -33.449
flat angles P-C4'-P energy: -25.379
tors. eta vs tors. theta energy: -52.445
Dist. restrs. and SS energy: 2.728 (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: 8
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -511.376206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.376206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.707858 (E_RNA)
where:
Base-Base interactions energy: -342.066
where: short stacking energy: -149.157
Base-Backbone interact. energy: -0.107
local terms energy: -171.534561
where:
bonds (distance) C4'-P energy: -35.008
bonds (distance) P-C4' energy: -30.613
flat angles C4'-P-C4' energy: -39.125
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -46.013
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -421.953312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.953312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.677355 (E_RNA)
where:
Base-Base interactions energy: -263.659
where: short stacking energy: -129.459
Base-Backbone interact. energy: -0.106
local terms energy: -159.912278
where:
bonds (distance) C4'-P energy: -31.945
bonds (distance) P-C4' energy: -35.017
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -40.346
Dist. restrs. and SS energy: 1.724 (S_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: 386
Temperature: 1.200000
Total energy: -459.222743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.222743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.611354 (E_RNA)
where:
Base-Base interactions energy: -296.951
where: short stacking energy: -123.720
Base-Backbone interact. energy: -0.596
local terms energy: -164.320461
where:
bonds (distance) C4'-P energy: -33.946
bonds (distance) P-C4' energy: -32.738
flat angles C4'-P-C4' energy: -36.927
flat angles P-C4'-P energy: -25.840
tors. eta vs tors. theta energy: -34.869
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -373.538022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.538022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.541512 (E_RNA)
where:
Base-Base interactions energy: -245.001
where: short stacking energy: -111.954
Base-Backbone interact. energy: -0.285
local terms energy: -130.255914
where:
bonds (distance) C4'-P energy: -27.962
bonds (distance) P-C4' energy: -30.578
flat angles C4'-P-C4' energy: -24.553
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -26.797
Dist. restrs. and SS energy: 2.003 (S_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: 386
Temperature: 1.300000
Total energy: -309.304627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.304627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.369514 (E_RNA)
where:
Base-Base interactions energy: -174.405
where: short stacking energy: -83.672
Base-Backbone interact. energy: 0.433
local terms energy: -136.397299
where:
bonds (distance) C4'-P energy: -26.840
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -28.841
flat angles P-C4'-P energy: -25.822
tors. eta vs tors. theta energy: -27.217
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -273.367635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.367635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.310322 (E_RNA)
where:
Base-Base interactions energy: -139.470
where: short stacking energy: -72.565
Base-Backbone interact. energy: -1.792
local terms energy: -135.048535
where:
bonds (distance) C4'-P energy: -33.762
bonds (distance) P-C4' energy: -34.813
flat angles C4'-P-C4' energy: -36.180
flat angles P-C4'-P energy: -18.248
tors. eta vs tors. theta energy: -12.046
Dist. restrs. and SS energy: 2.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -580.736802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.736802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.077914 (E_RNA)
where:
Base-Base interactions energy: -392.584
where: short stacking energy: -179.715
Base-Backbone interact. energy: -0.010
local terms energy: -189.483780
where:
bonds (distance) C4'-P energy: -33.448
bonds (distance) P-C4' energy: -34.957
flat angles C4'-P-C4' energy: -38.847
flat angles P-C4'-P energy: -25.955
tors. eta vs tors. theta energy: -56.277
Dist. restrs. and SS energy: 1.341 (S_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: 387
Temperature: 0.950000
Total energy: -558.021983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.021983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.471734 (E_RNA)
where:
Base-Base interactions energy: -381.083
where: short stacking energy: -151.787
Base-Backbone interact. energy: 0.985
local terms energy: -180.373549
where:
bonds (distance) C4'-P energy: -32.731
bonds (distance) P-C4' energy: -36.009
flat angles C4'-P-C4' energy: -41.459
flat angles P-C4'-P energy: -18.281
tors. eta vs tors. theta energy: -51.894
Dist. restrs. and SS energy: 2.450 (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: 5
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -525.884975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.884975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.202185 (E_RNA)
where:
Base-Base interactions energy: -355.063
where: short stacking energy: -152.217
Base-Backbone interact. energy: -0.427
local terms energy: -172.711761
where:
bonds (distance) C4'-P energy: -34.333
bonds (distance) P-C4' energy: -32.036
flat angles C4'-P-C4' energy: -36.288
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -46.675
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -517.826769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.826769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.620002 (E_RNA)
where:
Base-Base interactions energy: -351.181
where: short stacking energy: -160.047
Base-Backbone interact. energy: -0.052
local terms energy: -169.386222
where:
bonds (distance) C4'-P energy: -31.037
bonds (distance) P-C4' energy: -32.564
flat angles C4'-P-C4' energy: -36.707
flat angles P-C4'-P energy: -20.349
tors. eta vs tors. theta energy: -48.729
Dist. restrs. and SS energy: 2.793 (S_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: 387
Temperature: 1.100000
Total energy: -506.655443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.655443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.869186 (E_RNA)
where:
Base-Base interactions energy: -335.964
where: short stacking energy: -137.871
Base-Backbone interact. energy: -0.696
local terms energy: -172.209791
where:
bonds (distance) C4'-P energy: -31.998
bonds (distance) P-C4' energy: -34.454
flat angles C4'-P-C4' energy: -33.739
flat angles P-C4'-P energy: -27.743
tors. eta vs tors. theta energy: -44.275
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -485.503055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.503055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.451101 (E_RNA)
where:
Base-Base interactions energy: -321.846
where: short stacking energy: -139.275
Base-Backbone interact. energy: 1.374
local terms energy: -166.979577
where:
bonds (distance) C4'-P energy: -30.530
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -38.097
flat angles P-C4'-P energy: -26.702
tors. eta vs tors. theta energy: -42.242
Dist. restrs. and SS energy: 1.948 (S_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: 387
Temperature: 1.200000
Total energy: -386.929951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.929951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.012283 (E_RNA)
where:
Base-Base interactions energy: -251.324
where: short stacking energy: -103.986
Base-Backbone interact. energy: -0.164
local terms energy: -142.216540
where:
bonds (distance) C4'-P energy: -29.243
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -24.617
flat angles P-C4'-P energy: -23.823
tors. eta vs tors. theta energy: -35.001
Dist. restrs. and SS energy: 6.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -353.700773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.700773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.959453 (E_RNA)
where:
Base-Base interactions energy: -230.738
where: short stacking energy: -107.273
Base-Backbone interact. energy: 1.374
local terms energy: -126.594884
where:
bonds (distance) C4'-P energy: -28.288
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -30.292
flat angles P-C4'-P energy: -12.282
tors. eta vs tors. theta energy: -23.446
Dist. restrs. and SS energy: 2.259 (S_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: 387
Temperature: 1.300000
Total energy: -283.579766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.579766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.657463 (E_RNA)
where:
Base-Base interactions energy: -170.783
where: short stacking energy: -76.924
Base-Backbone interact. energy: -0.909
local terms energy: -113.965741
where:
bonds (distance) C4'-P energy: -24.509
bonds (distance) P-C4' energy: -32.465
flat angles C4'-P-C4' energy: -26.469
flat angles P-C4'-P energy: -17.782
tors. eta vs tors. theta energy: -12.740
Dist. restrs. and SS energy: 2.078 (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: 7
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -263.391513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.391513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.785009 (E_RNA)
where:
Base-Base interactions energy: -146.218
where: short stacking energy: -69.613
Base-Backbone interact. energy: -0.529
local terms energy: -119.038148
where:
bonds (distance) C4'-P energy: -31.953
bonds (distance) P-C4' energy: -34.571
flat angles C4'-P-C4' energy: -24.981
flat angles P-C4'-P energy: -14.868
tors. eta vs tors. theta energy: -12.664
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 3
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -565.437253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.437253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.806965 (E_RNA)
where:
Base-Base interactions energy: -384.450
where: short stacking energy: -162.556
Base-Backbone interact. energy: -0.397
local terms energy: -182.960348
where:
bonds (distance) C4'-P energy: -33.008
bonds (distance) P-C4' energy: -32.560
flat angles C4'-P-C4' energy: -38.097
flat angles P-C4'-P energy: -26.842
tors. eta vs tors. theta energy: -52.453
Dist. restrs. and SS energy: 2.370 (S_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: 388
Temperature: 0.950000
Total energy: -559.201700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.201700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.939996 (E_RNA)
where:
Base-Base interactions energy: -380.833
where: short stacking energy: -181.394
Base-Backbone interact. energy: -0.009
local terms energy: -180.098119
where:
bonds (distance) C4'-P energy: -29.211
bonds (distance) P-C4' energy: -31.304
flat angles C4'-P-C4' energy: -34.586
flat angles P-C4'-P energy: -28.408
tors. eta vs tors. theta energy: -56.589
Dist. restrs. and SS energy: 1.738 (S_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: 388
Temperature: 1.000000
Total energy: -529.329974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.329974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.718655 (E_RNA)
where:
Base-Base interactions energy: -355.533
where: short stacking energy: -148.275
Base-Backbone interact. energy: -0.724
local terms energy: -174.461623
where:
bonds (distance) C4'-P energy: -33.050
bonds (distance) P-C4' energy: -40.044
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -44.228
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -517.692989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.692989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.928099 (E_RNA)
where:
Base-Base interactions energy: -349.642
where: short stacking energy: -147.960
Base-Backbone interact. energy: -0.294
local terms energy: -170.991542
where:
bonds (distance) C4'-P energy: -33.832
bonds (distance) P-C4' energy: -26.769
flat angles C4'-P-C4' energy: -40.703
flat angles P-C4'-P energy: -27.134
tors. eta vs tors. theta energy: -42.553
Dist. restrs. and SS energy: 3.235 (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: 1
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -530.351327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.351327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.239470 (E_RNA)
where:
Base-Base interactions energy: -367.363
where: short stacking energy: -170.997
Base-Backbone interact. energy: -0.058
local terms energy: -163.817691
where:
bonds (distance) C4'-P energy: -20.492
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -35.033
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -50.647
Dist. restrs. and SS energy: 0.888 (S_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: 388
Temperature: 1.150000
Total energy: -490.665567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.665567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.857161 (E_RNA)
where:
Base-Base interactions energy: -319.277
where: short stacking energy: -138.936
Base-Backbone interact. energy: -0.937
local terms energy: -173.643113
where:
bonds (distance) C4'-P energy: -33.263
bonds (distance) P-C4' energy: -32.931
flat angles C4'-P-C4' energy: -38.447
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -47.119
Dist. restrs. and SS energy: 3.192 (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: 6
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -421.541943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.541943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.622401 (E_RNA)
where:
Base-Base interactions energy: -269.144
where: short stacking energy: -132.174
Base-Backbone interact. energy: -1.074
local terms energy: -154.671978
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -32.718
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -20.017
tors. eta vs tors. theta energy: -40.405
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -371.084808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.084808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.734362 (E_RNA)
where:
Base-Base interactions energy: -236.950
where: short stacking energy: -109.081
Base-Backbone interact. energy: -0.511
local terms energy: -135.273606
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -27.449
flat angles C4'-P-C4' energy: -25.850
flat angles P-C4'-P energy: -18.857
tors. eta vs tors. theta energy: -33.223
Dist. restrs. and SS energy: 1.650 (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: 7
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -300.883306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.883306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.085226 (E_RNA)
where:
Base-Base interactions energy: -185.191
where: short stacking energy: -93.948
Base-Backbone interact. energy: -1.287
local terms energy: -117.607001
where:
bonds (distance) C4'-P energy: -22.023
bonds (distance) P-C4' energy: -22.868
flat angles C4'-P-C4' energy: -30.539
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -17.323
Dist. restrs. and SS energy: 3.202 (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: 4
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -258.417937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.417937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.460121 (E_RNA)
where:
Base-Base interactions energy: -148.066
where: short stacking energy: -73.412
Base-Backbone interact. energy: -0.470
local terms energy: -111.924680
where:
bonds (distance) C4'-P energy: -24.798
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -27.359
flat angles P-C4'-P energy: -20.771
tors. eta vs tors. theta energy: -13.261
Dist. restrs. and SS energy: 2.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 3
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -581.591536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.591536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.182050 (E_RNA)
where:
Base-Base interactions energy: -393.494
where: short stacking energy: -178.556
Base-Backbone interact. energy: -0.001
local terms energy: -190.750636
where:
bonds (distance) C4'-P energy: -30.337
bonds (distance) P-C4' energy: -38.734
flat angles C4'-P-C4' energy: -37.709
flat angles P-C4'-P energy: -27.782
tors. eta vs tors. theta energy: -56.189
Dist. restrs. and SS energy: 2.591 (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: 389
Temperature: 0.950000
Total energy: -562.026233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.026233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.727339 (E_RNA)
where:
Base-Base interactions energy: -388.960
where: short stacking energy: -176.664
Base-Backbone interact. energy: -0.185
local terms energy: -174.581665
where:
bonds (distance) C4'-P energy: -30.630
bonds (distance) P-C4' energy: -29.009
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -28.049
tors. eta vs tors. theta energy: -54.709
Dist. restrs. and SS energy: 1.701 (S_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: 389
Temperature: 1.000000
Total energy: -525.290706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.290706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.425408 (E_RNA)
where:
Base-Base interactions energy: -355.907
where: short stacking energy: -156.825
Base-Backbone interact. energy: -0.107
local terms energy: -171.411537
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -31.977
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -24.900
tors. eta vs tors. theta energy: -53.685
Dist. restrs. and SS energy: 2.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -549.747334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.747334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.233345 (E_RNA)
where:
Base-Base interactions energy: -375.121
where: short stacking energy: -171.738
Base-Backbone interact. energy: -0.229
local terms energy: -176.883443
where:
bonds (distance) C4'-P energy: -28.674
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -37.255
flat angles P-C4'-P energy: -27.318
tors. eta vs tors. theta energy: -53.324
Dist. restrs. and SS energy: 2.486 (S_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: 389
Temperature: 1.100000
Total energy: -496.335206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.335206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.416459 (E_RNA)
where:
Base-Base interactions energy: -334.485
where: short stacking energy: -153.930
Base-Backbone interact. energy: -0.271
local terms energy: -163.661245
where:
bonds (distance) C4'-P energy: -27.685
bonds (distance) P-C4' energy: -34.703
flat angles C4'-P-C4' energy: -37.081
flat angles P-C4'-P energy: -18.974
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 2.081 (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: 8
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -506.918880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.918880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.701059 (E_RNA)
where:
Base-Base interactions energy: -346.386
where: short stacking energy: -162.624
Base-Backbone interact. energy: -0.016
local terms energy: -162.298633
where:
bonds (distance) C4'-P energy: -31.981
bonds (distance) P-C4' energy: -21.087
flat angles C4'-P-C4' energy: -34.558
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -53.688
Dist. restrs. and SS energy: 1.782 (S_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: 389
Temperature: 1.200000
Total energy: -415.380765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.380765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.625995 (E_RNA)
where:
Base-Base interactions energy: -265.337
where: short stacking energy: -117.479
Base-Backbone interact. energy: -0.130
local terms energy: -151.158818
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -34.636
flat angles C4'-P-C4' energy: -35.452
flat angles P-C4'-P energy: -21.129
tors. eta vs tors. theta energy: -32.270
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -347.924727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.924727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.844843 (E_RNA)
where:
Base-Base interactions energy: -210.966
where: short stacking energy: -98.623
Base-Backbone interact. energy: -0.856
local terms energy: -139.022832
where:
bonds (distance) C4'-P energy: -29.197
bonds (distance) P-C4' energy: -25.785
flat angles C4'-P-C4' energy: -36.022
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -27.075
Dist. restrs. and SS energy: 2.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -308.050295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.050295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.561017 (E_RNA)
where:
Base-Base interactions energy: -185.210
where: short stacking energy: -90.679
Base-Backbone interact. energy: -0.704
local terms energy: -123.647822
where:
bonds (distance) C4'-P energy: -25.109
bonds (distance) P-C4' energy: -32.298
flat angles C4'-P-C4' energy: -19.204
flat angles P-C4'-P energy: -27.746
tors. eta vs tors. theta energy: -19.291
Dist. restrs. and SS energy: 1.511 (S_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: 389
Temperature: 1.350000
Total energy: -269.932284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.932284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.356239 (E_RNA)
where:
Base-Base interactions energy: -153.846
where: short stacking energy: -77.305
Base-Backbone interact. energy: -0.850
local terms energy: -117.660664
where:
bonds (distance) C4'-P energy: -24.493
bonds (distance) P-C4' energy: -23.733
flat angles C4'-P-C4' energy: -28.179
flat angles P-C4'-P energy: -23.586
tors. eta vs tors. theta energy: -17.669
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 3
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -587.751775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.751775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.861215 (E_RNA)
where:
Base-Base interactions energy: -409.804
where: short stacking energy: -179.131
Base-Backbone interact. energy: -0.008
local terms energy: -180.049316
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -34.563
flat angles C4'-P-C4' energy: -36.355
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -57.710
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -567.775265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.775265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.910484 (E_RNA)
where:
Base-Base interactions energy: -382.704
where: short stacking energy: -172.456
Base-Backbone interact. energy: -0.412
local terms energy: -185.795245
where:
bonds (distance) C4'-P energy: -34.205
bonds (distance) P-C4' energy: -38.678
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -57.026
Dist. restrs. and SS energy: 1.135 (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: 390
Temperature: 1.000000
Total energy: -582.638354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.638354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.485556 (E_RNA)
where:
Base-Base interactions energy: -399.268
where: short stacking energy: -177.113
Base-Backbone interact. energy: -0.012
local terms energy: -186.204940
where:
bonds (distance) C4'-P energy: -29.488
bonds (distance) P-C4' energy: -32.180
flat angles C4'-P-C4' energy: -39.032
flat angles P-C4'-P energy: -29.043
tors. eta vs tors. theta energy: -56.463
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -519.728841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.728841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.133028 (E_RNA)
where:
Base-Base interactions energy: -349.596
where: short stacking energy: -140.890
Base-Backbone interact. energy: -0.957
local terms energy: -172.579587
where:
bonds (distance) C4'-P energy: -31.864
bonds (distance) P-C4' energy: -32.006
flat angles C4'-P-C4' energy: -34.518
flat angles P-C4'-P energy: -29.709
tors. eta vs tors. theta energy: -44.482
Dist. restrs. and SS energy: 3.404 (S_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: -510.387163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.387163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.496369 (E_RNA)
where:
Base-Base interactions energy: -337.748
where: short stacking energy: -147.690
Base-Backbone interact. energy: -0.209
local terms energy: -174.874064
where:
bonds (distance) C4'-P energy: -28.419
bonds (distance) P-C4' energy: -40.159
flat angles C4'-P-C4' energy: -32.125
flat angles P-C4'-P energy: -25.720
tors. eta vs tors. theta energy: -48.451
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -498.441117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.441117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.710920 (E_RNA)
where:
Base-Base interactions energy: -330.256
where: short stacking energy: -145.945
Base-Backbone interact. energy: -0.463
local terms energy: -169.992768
where:
bonds (distance) C4'-P energy: -35.658
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -36.248
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -45.005
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -389.876937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.876937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.201923 (E_RNA)
where:
Base-Base interactions energy: -249.061
where: short stacking energy: -109.062
Base-Backbone interact. energy: -0.749
local terms energy: -141.391341
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -32.960
flat angles C4'-P-C4' energy: -29.046
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -29.158
Dist. restrs. and SS energy: 1.325 (S_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: 390
Temperature: 1.250000
Total energy: -327.092765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.092765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.883657 (E_RNA)
where:
Base-Base interactions energy: -195.915
where: short stacking energy: -99.785
Base-Backbone interact. energy: -0.452
local terms energy: -132.517434
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -35.013
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -18.246
tors. eta vs tors. theta energy: -22.611
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -300.406099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.406099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.258092 (E_RNA)
where:
Base-Base interactions energy: -171.913
where: short stacking energy: -82.160
Base-Backbone interact. energy: 2.168
local terms energy: -132.512765
where:
bonds (distance) C4'-P energy: -28.780
bonds (distance) P-C4' energy: -34.520
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -14.440
tors. eta vs tors. theta energy: -22.028
Dist. restrs. and SS energy: 1.852 (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: 4
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -258.830394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.830394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.781745 (E_RNA)
where:
Base-Base interactions energy: -127.494
where: short stacking energy: -66.975
Base-Backbone interact. energy: -0.363
local terms energy: -131.924933
where:
bonds (distance) C4'-P energy: -33.016
bonds (distance) P-C4' energy: -37.484
flat angles C4'-P-C4' energy: -30.514
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -11.327
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 3
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -587.534280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.534280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.551074 (E_RNA)
where:
Base-Base interactions energy: -406.912
where: short stacking energy: -182.724
Base-Backbone interact. energy: -0.977
local terms energy: -182.662438
where:
bonds (distance) C4'-P energy: -32.590
bonds (distance) P-C4' energy: -36.536
flat angles C4'-P-C4' energy: -39.125
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -53.329
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -572.436857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.436857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.075349 (E_RNA)
where:
Base-Base interactions energy: -395.344
where: short stacking energy: -184.672
Base-Backbone interact. energy: -0.261
local terms energy: -178.470742
where:
bonds (distance) C4'-P energy: -30.595
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -34.479
flat angles P-C4'-P energy: -29.502
tors. eta vs tors. theta energy: -54.084
Dist. restrs. and SS energy: 1.638 (S_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: 391
Temperature: 1.000000
Total energy: -547.124716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.124716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.431443 (E_RNA)
where:
Base-Base interactions energy: -377.181
where: short stacking energy: -170.054
Base-Backbone interact. energy: -0.123
local terms energy: -171.127286
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -25.226
flat angles C4'-P-C4' energy: -38.841
flat angles P-C4'-P energy: -27.057
tors. eta vs tors. theta energy: -55.417
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -537.598403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.598403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.586507 (E_RNA)
where:
Base-Base interactions energy: -367.340
where: short stacking energy: -154.631
Base-Backbone interact. energy: -0.682
local terms energy: -171.563844
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -34.084
flat angles C4'-P-C4' energy: -37.045
flat angles P-C4'-P energy: -26.200
tors. eta vs tors. theta energy: -44.990
Dist. restrs. and SS energy: 1.988 (S_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: 391
Temperature: 1.100000
Total energy: -502.419419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.419419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.734602 (E_RNA)
where:
Base-Base interactions energy: -338.489
where: short stacking energy: -148.871
Base-Backbone interact. energy: -0.115
local terms energy: -166.130972
where:
bonds (distance) C4'-P energy: -33.248
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -35.024
flat angles P-C4'-P energy: -18.415
tors. eta vs tors. theta energy: -47.987
Dist. restrs. and SS energy: 2.315 (S_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: 391
Temperature: 1.150000
Total energy: -501.513258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.513258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.345037 (E_RNA)
where:
Base-Base interactions energy: -348.460
where: short stacking energy: -143.262
Base-Backbone interact. energy: -0.212
local terms energy: -154.672798
where:
bonds (distance) C4'-P energy: -32.865
bonds (distance) P-C4' energy: -26.107
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -45.279
Dist. restrs. and SS energy: 1.832 (S_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: 391
Temperature: 1.200000
Total energy: -416.169059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.169059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.064816 (E_RNA)
where:
Base-Base interactions energy: -264.357
where: short stacking energy: -114.673
Base-Backbone interact. energy: 0.299
local terms energy: -154.007140
where:
bonds (distance) C4'-P energy: -33.145
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -35.358
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -32.253
Dist. restrs. and SS energy: 1.896 (S_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: 391
Temperature: 1.250000
Total energy: -369.975352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.975352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.999076 (E_RNA)
where:
Base-Base interactions energy: -234.366
where: short stacking energy: -115.777
Base-Backbone interact. energy: -0.096
local terms energy: -137.536953
where:
bonds (distance) C4'-P energy: -32.420
bonds (distance) P-C4' energy: -33.645
flat angles C4'-P-C4' energy: -21.349
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -33.432
Dist. restrs. and SS energy: 2.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -296.756631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.756631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.347148 (E_RNA)
where:
Base-Base interactions energy: -181.738
where: short stacking energy: -93.622
Base-Backbone interact. energy: 2.348
local terms energy: -118.956516
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -26.973
tors. eta vs tors. theta energy: -15.839
Dist. restrs. and SS energy: 1.591 (S_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: 391
Temperature: 1.350000
Total energy: -273.145295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.145295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.031580 (E_RNA)
where:
Base-Base interactions energy: -151.836
where: short stacking energy: -79.637
Base-Backbone interact. energy: -0.083
local terms energy: -123.113363
where:
bonds (distance) C4'-P energy: -23.766
bonds (distance) P-C4' energy: -42.204
flat angles C4'-P-C4' energy: -27.669
flat angles P-C4'-P energy: -16.277
tors. eta vs tors. theta energy: -13.197
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -565.686181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.686181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.588387 (E_RNA)
where:
Base-Base interactions energy: -385.243
where: short stacking energy: -156.946
Base-Backbone interact. energy: -0.276
local terms energy: -183.069468
where:
bonds (distance) C4'-P energy: -30.276
bonds (distance) P-C4' energy: -31.270
flat angles C4'-P-C4' energy: -37.606
flat angles P-C4'-P energy: -29.217
tors. eta vs tors. theta energy: -54.700
Dist. restrs. and SS energy: 2.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -577.798839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.798839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.716965 (E_RNA)
where:
Base-Base interactions energy: -391.431
where: short stacking energy: -172.108
Base-Backbone interact. energy: -0.007
local terms energy: -188.278507
where:
bonds (distance) C4'-P energy: -32.792
bonds (distance) P-C4' energy: -35.701
flat angles C4'-P-C4' energy: -38.264
flat angles P-C4'-P energy: -28.186
tors. eta vs tors. theta energy: -53.335
Dist. restrs. and SS energy: 1.918 (S_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: 392
Temperature: 1.000000
Total energy: -539.672769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.672769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.247404 (E_RNA)
where:
Base-Base interactions energy: -358.677
where: short stacking energy: -157.600
Base-Backbone interact. energy: -0.441
local terms energy: -183.129778
where:
bonds (distance) C4'-P energy: -36.167
bonds (distance) P-C4' energy: -32.790
flat angles C4'-P-C4' energy: -35.670
flat angles P-C4'-P energy: -25.205
tors. eta vs tors. theta energy: -53.298
Dist. restrs. and SS energy: 2.575 (S_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: 392
Temperature: 1.050000
Total energy: -545.678640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.678640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.348241 (E_RNA)
where:
Base-Base interactions energy: -372.689
where: short stacking energy: -167.676
Base-Backbone interact. energy: 0.132
local terms energy: -174.790775
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -28.703
flat angles C4'-P-C4' energy: -36.449
flat angles P-C4'-P energy: -28.574
tors. eta vs tors. theta energy: -52.701
Dist. restrs. and SS energy: 1.670 (S_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: 392
Temperature: 1.100000
Total energy: -500.158116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.158116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.869728 (E_RNA)
where:
Base-Base interactions energy: -328.721
where: short stacking energy: -137.735
Base-Backbone interact. energy: 0.473
local terms energy: -174.621058
where:
bonds (distance) C4'-P energy: -34.805
bonds (distance) P-C4' energy: -40.115
flat angles C4'-P-C4' energy: -35.729
flat angles P-C4'-P energy: -24.337
tors. eta vs tors. theta energy: -39.635
Dist. restrs. and SS energy: 2.712 (S_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: 392
Temperature: 1.150000
Total energy: -492.549269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.549269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.615490 (E_RNA)
where:
Base-Base interactions energy: -340.926
where: short stacking energy: -150.593
Base-Backbone interact. energy: -0.200
local terms energy: -153.489081
where:
bonds (distance) C4'-P energy: -27.261
bonds (distance) P-C4' energy: -25.313
flat angles C4'-P-C4' energy: -38.452
flat angles P-C4'-P energy: -18.658
tors. eta vs tors. theta energy: -43.805
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -416.685634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.685634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.018418 (E_RNA)
where:
Base-Base interactions energy: -267.439
where: short stacking energy: -118.617
Base-Backbone interact. energy: -0.248
local terms energy: -151.331326
where:
bonds (distance) C4'-P energy: -31.881
bonds (distance) P-C4' energy: -33.027
flat angles C4'-P-C4' energy: -32.732
flat angles P-C4'-P energy: -24.993
tors. eta vs tors. theta energy: -28.699
Dist. restrs. and SS energy: 2.333 (S_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: 392
Temperature: 1.250000
Total energy: -370.590864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.590864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.455550 (E_RNA)
where:
Base-Base interactions energy: -243.159
where: short stacking energy: -115.668
Base-Backbone interact. energy: 0.629
local terms energy: -129.925283
where:
bonds (distance) C4'-P energy: -31.280
bonds (distance) P-C4' energy: -21.156
flat angles C4'-P-C4' energy: -25.537
flat angles P-C4'-P energy: -17.427
tors. eta vs tors. theta energy: -34.525
Dist. restrs. and SS energy: 1.865 (S_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: 392
Temperature: 1.300000
Total energy: -281.077820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.077820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.181122 (E_RNA)
where:
Base-Base interactions energy: -160.743
where: short stacking energy: -82.155
Base-Backbone interact. energy: -0.355
local terms energy: -122.083845
where:
bonds (distance) C4'-P energy: -28.354
bonds (distance) P-C4' energy: -35.433
flat angles C4'-P-C4' energy: -26.582
flat angles P-C4'-P energy: -11.159
tors. eta vs tors. theta energy: -20.555
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -264.593080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.593080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.566688 (E_RNA)
where:
Base-Base interactions energy: -145.684
where: short stacking energy: -67.121
Base-Backbone interact. energy: 1.775
local terms energy: -122.657324
where:
bonds (distance) C4'-P energy: -36.027
bonds (distance) P-C4' energy: -28.244
flat angles C4'-P-C4' energy: -24.603
flat angles P-C4'-P energy: -16.298
tors. eta vs tors. theta energy: -17.484
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -578.762996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.762996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.605579 (E_RNA)
where:
Base-Base interactions energy: -392.597
where: short stacking energy: -178.759
Base-Backbone interact. energy: -0.015
local terms energy: -187.993456
where:
bonds (distance) C4'-P energy: -31.717
bonds (distance) P-C4' energy: -37.150
flat angles C4'-P-C4' energy: -35.472
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -60.236
Dist. restrs. and SS energy: 1.843 (S_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: 393
Temperature: 0.950000
Total energy: -546.785958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.785958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.517115 (E_RNA)
where:
Base-Base interactions energy: -365.715
where: short stacking energy: -162.718
Base-Backbone interact. energy: -0.100
local terms energy: -182.999732
where:
bonds (distance) C4'-P energy: -32.979
bonds (distance) P-C4' energy: -33.929
flat angles C4'-P-C4' energy: -36.638
flat angles P-C4'-P energy: -25.300
tors. eta vs tors. theta energy: -54.153
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -550.256110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.256110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.538478 (E_RNA)
where:
Base-Base interactions energy: -378.674
where: short stacking energy: -165.421
Base-Backbone interact. energy: -0.029
local terms energy: -172.834813
where:
bonds (distance) C4'-P energy: -26.762
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -36.548
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -54.115
Dist. restrs. and SS energy: 1.282 (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: 1
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -552.455755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.455755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.802574 (E_RNA)
where:
Base-Base interactions energy: -372.516
where: short stacking energy: -162.744
Base-Backbone interact. energy: -0.687
local terms energy: -180.599034
where:
bonds (distance) C4'-P energy: -28.000
bonds (distance) P-C4' energy: -36.158
flat angles C4'-P-C4' energy: -38.365
flat angles P-C4'-P energy: -27.007
tors. eta vs tors. theta energy: -51.069
Dist. restrs. and SS energy: 1.347 (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: 10
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -498.003903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.003903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.306724 (E_RNA)
where:
Base-Base interactions energy: -330.774
where: short stacking energy: -155.210
Base-Backbone interact. energy: -0.734
local terms energy: -168.798760
where:
bonds (distance) C4'-P energy: -36.540
bonds (distance) P-C4' energy: -31.109
flat angles C4'-P-C4' energy: -37.452
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -45.592
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -492.254717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.254717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.432399 (E_RNA)
where:
Base-Base interactions energy: -334.554
where: short stacking energy: -137.234
Base-Backbone interact. energy: -0.586
local terms energy: -160.291909
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -36.439
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -26.456
tors. eta vs tors. theta energy: -40.958
Dist. restrs. and SS energy: 3.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -392.777764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.777764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.141590 (E_RNA)
where:
Base-Base interactions energy: -255.195
where: short stacking energy: -120.157
Base-Backbone interact. energy: 0.230
local terms energy: -140.177055
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -31.775
flat angles C4'-P-C4' energy: -30.379
flat angles P-C4'-P energy: -16.739
tors. eta vs tors. theta energy: -32.009
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -380.227911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.227911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.339382 (E_RNA)
where:
Base-Base interactions energy: -239.366
where: short stacking energy: -102.879
Base-Backbone interact. energy: -0.704
local terms energy: -142.269034
where:
bonds (distance) C4'-P energy: -29.272
bonds (distance) P-C4' energy: -24.759
flat angles C4'-P-C4' energy: -33.459
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -32.685
Dist. restrs. and SS energy: 2.111 (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: 4
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -308.061389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.061389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.271213 (E_RNA)
where:
Base-Base interactions energy: -187.808
where: short stacking energy: -93.842
Base-Backbone interact. energy: 0.703
local terms energy: -123.165772
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -24.045
flat angles P-C4'-P energy: -24.512
tors. eta vs tors. theta energy: -19.516
Dist. restrs. and SS energy: 2.210 (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: 7
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -270.428018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.428018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.003149 (E_RNA)
where:
Base-Base interactions energy: -155.496
where: short stacking energy: -73.560
Base-Backbone interact. energy: 1.910
local terms energy: -120.416522
where:
bonds (distance) C4'-P energy: -33.849
bonds (distance) P-C4' energy: -29.905
flat angles C4'-P-C4' energy: -24.231
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -9.831
Dist. restrs. and SS energy: 3.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -580.638045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.638045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.019360 (E_RNA)
where:
Base-Base interactions energy: -396.320
where: short stacking energy: -177.903
Base-Backbone interact. energy: -1.544
local terms energy: -186.155416
where:
bonds (distance) C4'-P energy: -31.947
bonds (distance) P-C4' energy: -37.032
flat angles C4'-P-C4' energy: -34.255
flat angles P-C4'-P energy: -26.625
tors. eta vs tors. theta energy: -56.297
Dist. restrs. and SS energy: 3.381 (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: 8
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -551.775589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.775589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.808451 (E_RNA)
where:
Base-Base interactions energy: -368.632
where: short stacking energy: -158.237
Base-Backbone interact. energy: -0.331
local terms energy: -186.426894
where:
bonds (distance) C4'-P energy: -38.009
bonds (distance) P-C4' energy: -35.085
flat angles C4'-P-C4' energy: -35.278
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -55.816
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -564.389646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.389646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.788879 (E_RNA)
where:
Base-Base interactions energy: -387.024
where: short stacking energy: -175.660
Base-Backbone interact. energy: -0.072
local terms energy: -178.692967
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -33.202
flat angles C4'-P-C4' energy: -34.582
flat angles P-C4'-P energy: -27.350
tors. eta vs tors. theta energy: -53.743
Dist. restrs. and SS energy: 1.399 (S_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: 394
Temperature: 1.050000
Total energy: -505.908537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.908537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.413915 (E_RNA)
where:
Base-Base interactions energy: -343.159
where: short stacking energy: -148.339
Base-Backbone interact. energy: -0.148
local terms energy: -165.107719
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -30.832
flat angles C4'-P-C4' energy: -36.750
flat angles P-C4'-P energy: -24.013
tors. eta vs tors. theta energy: -44.187
Dist. restrs. and SS energy: 2.505 (S_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: 394
Temperature: 1.100000
Total energy: -512.016195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.016195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.598368 (E_RNA)
where:
Base-Base interactions energy: -332.773
where: short stacking energy: -143.516
Base-Backbone interact. energy: -0.221
local terms energy: -180.883462
where:
bonds (distance) C4'-P energy: -34.756
bonds (distance) P-C4' energy: -37.336
flat angles C4'-P-C4' energy: -33.202
flat angles P-C4'-P energy: -28.852
tors. eta vs tors. theta energy: -46.737
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -483.820143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.820143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.257818 (E_RNA)
where:
Base-Base interactions energy: -315.267
where: short stacking energy: -130.264
Base-Backbone interact. energy: -0.173
local terms energy: -169.817088
where:
bonds (distance) C4'-P energy: -33.865
bonds (distance) P-C4' energy: -37.819
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -48.608
Dist. restrs. and SS energy: 1.438 (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: 6
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -398.736082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.736082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.130739 (E_RNA)
where:
Base-Base interactions energy: -245.430
where: short stacking energy: -108.000
Base-Backbone interact. energy: -0.700
local terms energy: -155.001601
where:
bonds (distance) C4'-P energy: -30.089
bonds (distance) P-C4' energy: -37.859
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -27.276
tors. eta vs tors. theta energy: -29.935
Dist. restrs. and SS energy: 2.395 (S_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: 394
Temperature: 1.250000
Total energy: -358.249537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.249537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.468958 (E_RNA)
where:
Base-Base interactions energy: -233.026
where: short stacking energy: -99.409
Base-Backbone interact. energy: -0.486
local terms energy: -126.957180
where:
bonds (distance) C4'-P energy: -31.690
bonds (distance) P-C4' energy: -31.058
flat angles C4'-P-C4' energy: -24.514
flat angles P-C4'-P energy: -16.780
tors. eta vs tors. theta energy: -22.914
Dist. restrs. and SS energy: 2.219 (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: 4
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -312.182755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.182755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.652515 (E_RNA)
where:
Base-Base interactions energy: -186.123
where: short stacking energy: -75.789
Base-Backbone interact. energy: 0.043
local terms energy: -129.572447
where:
bonds (distance) C4'-P energy: -33.100
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -35.396
flat angles P-C4'-P energy: -15.714
tors. eta vs tors. theta energy: -15.881
Dist. restrs. and SS energy: 3.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -275.994965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.994965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.809239 (E_RNA)
where:
Base-Base interactions energy: -156.497
where: short stacking energy: -79.600
Base-Backbone interact. energy: -0.206
local terms energy: -121.106645
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -30.824
flat angles C4'-P-C4' energy: -35.341
flat angles P-C4'-P energy: -14.618
tors. eta vs tors. theta energy: -13.573
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -587.212187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.212187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.710844 (E_RNA)
where:
Base-Base interactions energy: -397.256
where: short stacking energy: -172.956
Base-Backbone interact. energy: -0.069
local terms energy: -192.804947
where:
bonds (distance) C4'-P energy: -35.085
bonds (distance) P-C4' energy: -35.845
flat angles C4'-P-C4' energy: -36.616
flat angles P-C4'-P energy: -29.803
tors. eta vs tors. theta energy: -55.456
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -583.165831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.165831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.349187 (E_RNA)
where:
Base-Base interactions energy: -393.530
where: short stacking energy: -167.833
Base-Backbone interact. energy: 0.094
local terms energy: -191.913822
where:
bonds (distance) C4'-P energy: -32.215
bonds (distance) P-C4' energy: -37.223
flat angles C4'-P-C4' energy: -36.164
flat angles P-C4'-P energy: -29.854
tors. eta vs tors. theta energy: -56.458
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -547.702982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.702982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.881545 (E_RNA)
where:
Base-Base interactions energy: -367.212
where: short stacking energy: -164.608
Base-Backbone interact. energy: -0.105
local terms energy: -182.564141
where:
bonds (distance) C4'-P energy: -30.667
bonds (distance) P-C4' energy: -35.372
flat angles C4'-P-C4' energy: -35.254
flat angles P-C4'-P energy: -26.061
tors. eta vs tors. theta energy: -55.209
Dist. restrs. and SS energy: 2.179 (S_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: 395
Temperature: 1.050000
Total energy: -532.638673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.638673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.041648 (E_RNA)
where:
Base-Base interactions energy: -353.318
where: short stacking energy: -151.368
Base-Backbone interact. energy: -0.098
local terms energy: -180.625934
where:
bonds (distance) C4'-P energy: -38.167
bonds (distance) P-C4' energy: -30.258
flat angles C4'-P-C4' energy: -38.140
flat angles P-C4'-P energy: -24.692
tors. eta vs tors. theta energy: -49.368
Dist. restrs. and SS energy: 1.403 (S_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: 395
Temperature: 1.100000
Total energy: -489.135603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.135603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.438828 (E_RNA)
where:
Base-Base interactions energy: -340.285
where: short stacking energy: -153.802
Base-Backbone interact. energy: -0.064
local terms energy: -151.090223
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -22.287
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -21.803
tors. eta vs tors. theta energy: -45.767
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -411.911184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.911184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.637328 (E_RNA)
where:
Base-Base interactions energy: -273.967
where: short stacking energy: -130.131
Base-Backbone interact. energy: -0.474
local terms energy: -139.196700
where:
bonds (distance) C4'-P energy: -28.162
bonds (distance) P-C4' energy: -24.128
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -32.686
Dist. restrs. and SS energy: 1.726 (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: 10
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -491.534792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.534792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.983609 (E_RNA)
where:
Base-Base interactions energy: -350.694
where: short stacking energy: -145.551
Base-Backbone interact. energy: 0.260
local terms energy: -143.549442
where:
bonds (distance) C4'-P energy: -23.649
bonds (distance) P-C4' energy: -33.247
flat angles C4'-P-C4' energy: -26.960
flat angles P-C4'-P energy: -18.303
tors. eta vs tors. theta energy: -41.391
Dist. restrs. and SS energy: 2.449 (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: 395
Temperature: 1.250000
Total energy: -362.185091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.185091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.232053 (E_RNA)
where:
Base-Base interactions energy: -227.156
where: short stacking energy: -108.468
Base-Backbone interact. energy: -0.479
local terms energy: -138.217307
where:
bonds (distance) C4'-P energy: -37.298
bonds (distance) P-C4' energy: -37.869
flat angles C4'-P-C4' energy: -22.101
flat angles P-C4'-P energy: -9.059
tors. eta vs tors. theta energy: -31.890
Dist. restrs. and SS energy: 3.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -351.074102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.074102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.107343 (E_RNA)
where:
Base-Base interactions energy: -210.738
where: short stacking energy: -88.098
Base-Backbone interact. energy: -0.505
local terms energy: -141.863844
where:
bonds (distance) C4'-P energy: -29.462
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -28.613
tors. eta vs tors. theta energy: -22.821
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -280.163462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.163462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.899697 (E_RNA)
where:
Base-Base interactions energy: -166.916
where: short stacking energy: -95.637
Base-Backbone interact. energy: 1.445
local terms energy: -116.428333
where:
bonds (distance) C4'-P energy: -26.932
bonds (distance) P-C4' energy: -25.604
flat angles C4'-P-C4' energy: -35.044
flat angles P-C4'-P energy: -15.164
tors. eta vs tors. theta energy: -13.685
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -584.045541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.045541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.198095 (E_RNA)
where:
Base-Base interactions energy: -396.647
where: short stacking energy: -180.990
Base-Backbone interact. energy: -0.069
local terms energy: -189.481885
where:
bonds (distance) C4'-P energy: -32.173
bonds (distance) P-C4' energy: -35.472
flat angles C4'-P-C4' energy: -36.511
flat angles P-C4'-P energy: -30.313
tors. eta vs tors. theta energy: -55.014
Dist. restrs. and SS energy: 2.153 (S_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: 396
Temperature: 0.950000
Total energy: -570.137038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.137038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.165592 (E_RNA)
where:
Base-Base interactions energy: -381.889
where: short stacking energy: -160.179
Base-Backbone interact. energy: -0.004
local terms energy: -190.272780
where:
bonds (distance) C4'-P energy: -33.450
bonds (distance) P-C4' energy: -39.495
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -30.037
tors. eta vs tors. theta energy: -53.323
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -549.789878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.789878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.274628 (E_RNA)
where:
Base-Base interactions energy: -374.766
where: short stacking energy: -164.184
Base-Backbone interact. energy: -0.569
local terms energy: -176.939191
where:
bonds (distance) C4'-P energy: -30.034
bonds (distance) P-C4' energy: -32.579
flat angles C4'-P-C4' energy: -39.192
flat angles P-C4'-P energy: -25.310
tors. eta vs tors. theta energy: -49.825
Dist. restrs. and SS energy: 2.485 (S_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: 396
Temperature: 1.050000
Total energy: -518.929042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.929042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.088272 (E_RNA)
where:
Base-Base interactions energy: -360.857
where: short stacking energy: -153.469
Base-Backbone interact. energy: -0.556
local terms energy: -159.675413
where:
bonds (distance) C4'-P energy: -30.748
bonds (distance) P-C4' energy: -32.323
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -17.694
tors. eta vs tors. theta energy: -48.899
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -501.577791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.577791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.229433 (E_RNA)
where:
Base-Base interactions energy: -341.251
where: short stacking energy: -151.263
Base-Backbone interact. energy: -0.321
local terms energy: -162.657086
where:
bonds (distance) C4'-P energy: -34.351
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -35.009
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -42.738
Dist. restrs. and SS energy: 2.652 (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: 6
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -431.767594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.767594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.017492 (E_RNA)
where:
Base-Base interactions energy: -292.885
where: short stacking energy: -125.065
Base-Backbone interact. energy: -0.436
local terms energy: -140.696093
where:
bonds (distance) C4'-P energy: -16.787
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -35.859
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -34.988
Dist. restrs. and SS energy: 2.250 (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: 10
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -489.690663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.690663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.373409 (E_RNA)
where:
Base-Base interactions energy: -335.483
where: short stacking energy: -146.744
Base-Backbone interact. energy: 0.086
local terms energy: -156.975878
where:
bonds (distance) C4'-P energy: -25.128
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -29.946
flat angles P-C4'-P energy: -24.031
tors. eta vs tors. theta energy: -45.759
Dist. restrs. and SS energy: 2.683 (S_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: 396
Temperature: 1.250000
Total energy: -382.658020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.658020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.237461 (E_RNA)
where:
Base-Base interactions energy: -243.022
where: short stacking energy: -108.102
Base-Backbone interact. energy: -1.284
local terms energy: -140.931556
where:
bonds (distance) C4'-P energy: -34.604
bonds (distance) P-C4' energy: -27.360
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -23.814
Dist. restrs. and SS energy: 2.579 (S_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: 396
Temperature: 1.300000
Total energy: -357.487842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.487842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.997302 (E_RNA)
where:
Base-Base interactions energy: -223.846
where: short stacking energy: -108.853
Base-Backbone interact. energy: -0.837
local terms energy: -134.314253
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -35.486
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -32.031
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -261.363392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.363392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.392045 (E_RNA)
where:
Base-Base interactions energy: -152.293
where: short stacking energy: -72.065
Base-Backbone interact. energy: -0.492
local terms energy: -110.607066
where:
bonds (distance) C4'-P energy: -28.401
bonds (distance) P-C4' energy: -36.486
flat angles C4'-P-C4' energy: -20.173
flat angles P-C4'-P energy: -13.740
tors. eta vs tors. theta energy: -11.808
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -593.821522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.821522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.495258 (E_RNA)
where:
Base-Base interactions energy: -405.699
where: short stacking energy: -169.205
Base-Backbone interact. energy: -0.198
local terms energy: -189.598505
where:
bonds (distance) C4'-P energy: -25.333
bonds (distance) P-C4' energy: -37.186
flat angles C4'-P-C4' energy: -39.293
flat angles P-C4'-P energy: -30.783
tors. eta vs tors. theta energy: -57.004
Dist. restrs. and SS energy: 1.674 (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: 397
Temperature: 0.950000
Total energy: -575.940958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.940958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.214648 (E_RNA)
where:
Base-Base interactions energy: -392.221
where: short stacking energy: -177.551
Base-Backbone interact. energy: -0.014
local terms energy: -185.980547
where:
bonds (distance) C4'-P energy: -28.236
bonds (distance) P-C4' energy: -35.199
flat angles C4'-P-C4' energy: -33.418
flat angles P-C4'-P energy: -30.424
tors. eta vs tors. theta energy: -58.704
Dist. restrs. and SS energy: 2.274 (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: 5
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -538.339998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.339998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.488470 (E_RNA)
where:
Base-Base interactions energy: -364.088
where: short stacking energy: -154.805
Base-Backbone interact. energy: -0.062
local terms energy: -175.338349
where:
bonds (distance) C4'-P energy: -26.284
bonds (distance) P-C4' energy: -34.094
flat angles C4'-P-C4' energy: -36.902
flat angles P-C4'-P energy: -28.630
tors. eta vs tors. theta energy: -49.429
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -504.792841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.792841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.598339 (E_RNA)
where:
Base-Base interactions energy: -345.617
where: short stacking energy: -146.068
Base-Backbone interact. energy: 0.839
local terms energy: -162.820616
where:
bonds (distance) C4'-P energy: -24.536
bonds (distance) P-C4' energy: -34.279
flat angles C4'-P-C4' energy: -35.180
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -46.255
Dist. restrs. and SS energy: 2.805 (S_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: 397
Temperature: 1.100000
Total energy: -508.937520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.937520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.523844 (E_RNA)
where:
Base-Base interactions energy: -343.218
where: short stacking energy: -156.270
Base-Backbone interact. energy: -0.304
local terms energy: -167.002669
where:
bonds (distance) C4'-P energy: -34.564
bonds (distance) P-C4' energy: -23.525
flat angles C4'-P-C4' energy: -36.241
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -48.925
Dist. restrs. and SS energy: 1.586 (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: 10
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -465.209840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.209840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.906758 (E_RNA)
where:
Base-Base interactions energy: -309.974
where: short stacking energy: -140.295
Base-Backbone interact. energy: -0.460
local terms energy: -157.472642
where:
bonds (distance) C4'-P energy: -33.813
bonds (distance) P-C4' energy: -29.612
flat angles C4'-P-C4' energy: -37.132
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -32.479
Dist. restrs. and SS energy: 2.697 (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: 6
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -426.102988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.102988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.181480 (E_RNA)
where:
Base-Base interactions energy: -270.657
where: short stacking energy: -117.449
Base-Backbone interact. energy: -0.271
local terms energy: -157.253386
where:
bonds (distance) C4'-P energy: -36.327
bonds (distance) P-C4' energy: -37.058
flat angles C4'-P-C4' energy: -22.909
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -37.313
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -358.709183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.709183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.099561 (E_RNA)
where:
Base-Base interactions energy: -211.862
where: short stacking energy: -88.864
Base-Backbone interact. energy: -0.363
local terms energy: -149.874219
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -30.603
flat angles C4'-P-C4' energy: -38.414
flat angles P-C4'-P energy: -27.383
tors. eta vs tors. theta energy: -26.292
Dist. restrs. and SS energy: 3.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -345.879128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.879128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.608017 (E_RNA)
where:
Base-Base interactions energy: -228.797
where: short stacking energy: -116.094
Base-Backbone interact. energy: -1.416
local terms energy: -117.394620
where:
bonds (distance) C4'-P energy: -22.051
bonds (distance) P-C4' energy: -23.943
flat angles C4'-P-C4' energy: -32.254
flat angles P-C4'-P energy: -14.839
tors. eta vs tors. theta energy: -24.308
Dist. restrs. and SS energy: 1.729 (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: 7
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -261.163392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.163392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.373092 (E_RNA)
where:
Base-Base interactions energy: -156.443
where: short stacking energy: -78.373
Base-Backbone interact. energy: -0.739
local terms energy: -106.191533
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -27.559
flat angles C4'-P-C4' energy: -21.755
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -10.464
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -571.448655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.448655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.198506 (E_RNA)
where:
Base-Base interactions energy: -390.393
where: short stacking energy: -163.991
Base-Backbone interact. energy: -0.006
local terms energy: -182.799333
where:
bonds (distance) C4'-P energy: -25.424
bonds (distance) P-C4' energy: -34.571
flat angles C4'-P-C4' energy: -35.458
flat angles P-C4'-P energy: -27.332
tors. eta vs tors. theta energy: -60.014
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -575.819024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.819024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.041936 (E_RNA)
where:
Base-Base interactions energy: -396.481
where: short stacking energy: -170.743
Base-Backbone interact. energy: -0.187
local terms energy: -182.373645
where:
bonds (distance) C4'-P energy: -31.644
bonds (distance) P-C4' energy: -34.273
flat angles C4'-P-C4' energy: -38.525
flat angles P-C4'-P energy: -23.937
tors. eta vs tors. theta energy: -53.996
Dist. restrs. and SS energy: 3.223 (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: 5
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -536.693816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.693816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.527738 (E_RNA)
where:
Base-Base interactions energy: -372.204
where: short stacking energy: -169.666
Base-Backbone interact. energy: -1.071
local terms energy: -168.810778
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -33.149
flat angles C4'-P-C4' energy: -35.589
flat angles P-C4'-P energy: -25.205
tors. eta vs tors. theta energy: -49.942
Dist. restrs. and SS energy: 2.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.558 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -500.334973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.334973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.107098 (E_RNA)
where:
Base-Base interactions energy: -333.200
where: short stacking energy: -139.609
Base-Backbone interact. energy: -0.295
local terms energy: -170.612043
where:
bonds (distance) C4'-P energy: -32.626
bonds (distance) P-C4' energy: -38.178
flat angles C4'-P-C4' energy: -30.843
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -45.570
Dist. restrs. and SS energy: 3.772 (S_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: 398
Temperature: 1.100000
Total energy: -510.625075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.625075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.111688 (E_RNA)
where:
Base-Base interactions energy: -357.366
where: short stacking energy: -152.131
Base-Backbone interact. energy: -0.207
local terms energy: -155.538794
where:
bonds (distance) C4'-P energy: -22.709
bonds (distance) P-C4' energy: -36.281
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -45.155
Dist. restrs. and SS energy: 2.487 (S_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: 398
Temperature: 1.150000
Total energy: -467.073949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.073949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.926007 (E_RNA)
where:
Base-Base interactions energy: -309.805
where: short stacking energy: -139.526
Base-Backbone interact. energy: -0.428
local terms energy: -158.692632
where:
bonds (distance) C4'-P energy: -33.113
bonds (distance) P-C4' energy: -32.469
flat angles C4'-P-C4' energy: -25.689
flat angles P-C4'-P energy: -25.558
tors. eta vs tors. theta energy: -41.863
Dist. restrs. and SS energy: 1.852 (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: 6
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -460.812820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.812820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.399867 (E_RNA)
where:
Base-Base interactions energy: -296.580
where: short stacking energy: -139.750
Base-Backbone interact. energy: -0.675
local terms energy: -166.144476
where:
bonds (distance) C4'-P energy: -31.268
bonds (distance) P-C4' energy: -33.138
flat angles C4'-P-C4' energy: -33.187
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -45.512
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -360.624405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.624405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.263394 (E_RNA)
where:
Base-Base interactions energy: -234.331
where: short stacking energy: -102.625
Base-Backbone interact. energy: 0.003
local terms energy: -130.598533
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -25.098
flat angles P-C4'-P energy: -20.069
tors. eta vs tors. theta energy: -24.451
Dist. restrs. and SS energy: 2.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -304.384074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.384074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.380610 (E_RNA)
where:
Base-Base interactions energy: -186.736
where: short stacking energy: -80.888
Base-Backbone interact. energy: 1.816
local terms energy: -121.460174
where:
bonds (distance) C4'-P energy: -24.489
bonds (distance) P-C4' energy: -32.256
flat angles C4'-P-C4' energy: -24.561
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -16.994
Dist. restrs. and SS energy: 1.997 (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: 7
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -278.432966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.432966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.625473 (E_RNA)
where:
Base-Base interactions energy: -149.954
where: short stacking energy: -67.617
Base-Backbone interact. energy: 0.353
local terms energy: -131.025129
where:
bonds (distance) C4'-P energy: -36.332
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -25.973
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -15.602
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -582.059150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.059150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.663344 (E_RNA)
where:
Base-Base interactions energy: -401.660
where: short stacking energy: -182.596
Base-Backbone interact. energy: -0.073
local terms energy: -183.286627
where:
bonds (distance) C4'-P energy: -31.691
bonds (distance) P-C4' energy: -35.390
flat angles C4'-P-C4' energy: -32.493
flat angles P-C4'-P energy: -24.367
tors. eta vs tors. theta energy: -59.346
Dist. restrs. and SS energy: 2.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -544.789572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.789572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.234486 (E_RNA)
where:
Base-Base interactions energy: -368.964
where: short stacking energy: -154.799
Base-Backbone interact. energy: -0.421
local terms energy: -176.849187
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -32.409
flat angles C4'-P-C4' energy: -38.773
flat angles P-C4'-P energy: -28.976
tors. eta vs tors. theta energy: -48.600
Dist. restrs. and SS energy: 1.445 (S_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: 399
Temperature: 1.000000
Total energy: -568.418344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.418344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.115953 (E_RNA)
where:
Base-Base interactions energy: -384.872
where: short stacking energy: -173.609
Base-Backbone interact. energy: -0.393
local terms energy: -184.851320
where:
bonds (distance) C4'-P energy: -38.022
bonds (distance) P-C4' energy: -33.948
flat angles C4'-P-C4' energy: -31.701
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -58.510
Dist. restrs. and SS energy: 1.698 (S_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: 399
Temperature: 1.050000
Total energy: -510.816279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.816279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.559511 (E_RNA)
where:
Base-Base interactions energy: -344.960
where: short stacking energy: -146.724
Base-Backbone interact. energy: -0.483
local terms energy: -167.116863
where:
bonds (distance) C4'-P energy: -32.148
bonds (distance) P-C4' energy: -30.425
flat angles C4'-P-C4' energy: -34.679
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -49.337
Dist. restrs. and SS energy: 1.743 (S_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: 399
Temperature: 1.100000
Total energy: -512.424875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.424875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.961640 (E_RNA)
where:
Base-Base interactions energy: -347.438
where: short stacking energy: -148.156
Base-Backbone interact. energy: -0.273
local terms energy: -166.251482
where:
bonds (distance) C4'-P energy: -30.036
bonds (distance) P-C4' energy: -37.223
flat angles C4'-P-C4' energy: -35.188
flat angles P-C4'-P energy: -18.322
tors. eta vs tors. theta energy: -45.482
Dist. restrs. and SS energy: 1.537 (S_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: 399
Temperature: 1.150000
Total energy: -482.074138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.074138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.416329 (E_RNA)
where:
Base-Base interactions energy: -326.342
where: short stacking energy: -149.844
Base-Backbone interact. energy: 4.047
local terms energy: -162.120942
where:
bonds (distance) C4'-P energy: -21.636
bonds (distance) P-C4' energy: -36.095
flat angles C4'-P-C4' energy: -35.128
flat angles P-C4'-P energy: -21.396
tors. eta vs tors. theta energy: -47.866
Dist. restrs. and SS energy: 2.342 (S_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: 399
Temperature: 1.200000
Total energy: -425.209314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.209314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.679685 (E_RNA)
where:
Base-Base interactions energy: -279.601
where: short stacking energy: -127.452
Base-Backbone interact. energy: 1.431
local terms energy: -149.509425
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -36.362
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -19.615
tors. eta vs tors. theta energy: -37.746
Dist. restrs. and SS energy: 2.470 (S_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: 399
Temperature: 1.250000
Total energy: -342.285732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.285732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.830872 (E_RNA)
where:
Base-Base interactions energy: -215.350
where: short stacking energy: -111.970
Base-Backbone interact. energy: -0.814
local terms energy: -129.301958
where:
bonds (distance) C4'-P energy: -19.794
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: -29.664
Dist. restrs. and SS energy: 2.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -342.922792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.922792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.202952 (E_RNA)
where:
Base-Base interactions energy: -206.986
where: short stacking energy: -92.039
Base-Backbone interact. energy: -0.658
local terms energy: -136.965917
where:
bonds (distance) C4'-P energy: -30.175
bonds (distance) P-C4' energy: -34.064
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -24.167
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -284.206441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.206441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.643402 (E_RNA)
where:
Base-Base interactions energy: -179.809
where: short stacking energy: -91.923
Base-Backbone interact. energy: -1.464
local terms energy: -105.370794
where:
bonds (distance) C4'-P energy: -21.169
bonds (distance) P-C4' energy: -36.129
flat angles C4'-P-C4' energy: -18.558
flat angles P-C4'-P energy: -15.211
tors. eta vs tors. theta energy: -14.304
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -595.639684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.639684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.243592 (E_RNA)
where:
Base-Base interactions energy: -416.068
where: short stacking energy: -188.369
Base-Backbone interact. energy: -0.277
local terms energy: -182.983723
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -33.316
flat angles C4'-P-C4' energy: -40.690
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -56.508
Dist. restrs. and SS energy: 2.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -552.378683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.378683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.356246 (E_RNA)
where:
Base-Base interactions energy: -371.923
where: short stacking energy: -162.222
Base-Backbone interact. energy: -0.127
local terms energy: -183.306245
where:
bonds (distance) C4'-P energy: -33.504
bonds (distance) P-C4' energy: -34.072
flat angles C4'-P-C4' energy: -36.136
flat angles P-C4'-P energy: -26.962
tors. eta vs tors. theta energy: -52.632
Dist. restrs. and SS energy: 2.978 (S_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: 400
Temperature: 1.000000
Total energy: -564.868145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.868145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.876425 (E_RNA)
where:
Base-Base interactions energy: -392.363
where: short stacking energy: -172.617
Base-Backbone interact. energy: -0.050
local terms energy: -173.462682
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -35.662
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -52.737
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -494.913686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.913686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.644144 (E_RNA)
where:
Base-Base interactions energy: -333.663
where: short stacking energy: -137.573
Base-Backbone interact. energy: -0.305
local terms energy: -162.676114
where:
bonds (distance) C4'-P energy: -35.594
bonds (distance) P-C4' energy: -34.508
flat angles C4'-P-C4' energy: -35.172
flat angles P-C4'-P energy: -17.698
tors. eta vs tors. theta energy: -39.704
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -501.543229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.543229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.386691 (E_RNA)
where:
Base-Base interactions energy: -345.026
where: short stacking energy: -146.615
Base-Backbone interact. energy: -0.389
local terms energy: -157.971574
where:
bonds (distance) C4'-P energy: -25.525
bonds (distance) P-C4' energy: -34.885
flat angles C4'-P-C4' energy: -34.457
flat angles P-C4'-P energy: -19.014
tors. eta vs tors. theta energy: -44.092
Dist. restrs. and SS energy: 1.843 (S_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: 400
Temperature: 1.150000
Total energy: -478.285653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.285653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.911773 (E_RNA)
where:
Base-Base interactions energy: -322.959
where: short stacking energy: -142.885
Base-Backbone interact. energy: -0.562
local terms energy: -157.391333
where:
bonds (distance) C4'-P energy: -22.765
bonds (distance) P-C4' energy: -34.773
flat angles C4'-P-C4' energy: -34.214
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -44.040
Dist. restrs. and SS energy: 2.626 (S_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: 400
Temperature: 1.200000
Total energy: -434.918197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.918197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.477265 (E_RNA)
where:
Base-Base interactions energy: -285.715
where: short stacking energy: -136.058
Base-Backbone interact. energy: -0.462
local terms energy: -151.300769
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -31.677
flat angles P-C4'-P energy: -19.976
tors. eta vs tors. theta energy: -43.366
Dist. restrs. and SS energy: 2.559 (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: 4
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -365.885493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.885493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.962385 (E_RNA)
where:
Base-Base interactions energy: -237.370
where: short stacking energy: -94.623
Base-Backbone interact. energy: -0.283
local terms energy: -130.309562
where:
bonds (distance) C4'-P energy: -27.619
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -28.096
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -24.433
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -370.559033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.559033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.267096 (E_RNA)
where:
Base-Base interactions energy: -239.783
where: short stacking energy: -118.912
Base-Backbone interact. energy: -0.589
local terms energy: -131.894925
where:
bonds (distance) C4'-P energy: -24.002
bonds (distance) P-C4' energy: -32.629
flat angles C4'-P-C4' energy: -25.299
flat angles P-C4'-P energy: -13.549
tors. eta vs tors. theta energy: -36.416
Dist. restrs. and SS energy: 1.708 (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: 7
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -269.466941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.466941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.696724 (E_RNA)
where:
Base-Base interactions energy: -159.251
where: short stacking energy: -80.496
Base-Backbone interact. energy: -0.520
local terms energy: -115.925036
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -17.425
tors. eta vs tors. theta energy: -18.176
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)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -604.379316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.379316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.263508 (E_RNA)
where:
Base-Base interactions energy: -402.216
where: short stacking energy: -184.259
Base-Backbone interact. energy: -0.243
local terms energy: -204.040144
where:
bonds (distance) C4'-P energy: -40.213
bonds (distance) P-C4' energy: -40.823
flat angles C4'-P-C4' energy: -38.796
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -60.895
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -574.534131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.534131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.055263 (E_RNA)
where:
Base-Base interactions energy: -383.765
where: short stacking energy: -172.132
Base-Backbone interact. energy: -0.038
local terms energy: -193.253018
where:
bonds (distance) C4'-P energy: -36.965
bonds (distance) P-C4' energy: -32.435
flat angles C4'-P-C4' energy: -39.717
flat angles P-C4'-P energy: -27.817
tors. eta vs tors. theta energy: -56.319
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -532.537015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.537015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.094778 (E_RNA)
where:
Base-Base interactions energy: -364.545
where: short stacking energy: -163.377
Base-Backbone interact. energy: -0.661
local terms energy: -169.947645
where:
bonds (distance) C4'-P energy: -25.960
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -37.866
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -51.592
Dist. restrs. and SS energy: 2.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -520.433208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.433208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.556972 (E_RNA)
where:
Base-Base interactions energy: -358.011
where: short stacking energy: -142.772
Base-Backbone interact. energy: -0.621
local terms energy: -164.925327
where:
bonds (distance) C4'-P energy: -36.446
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -44.624
Dist. restrs. and SS energy: 3.124 (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: 8
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -486.370136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.370136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.229551 (E_RNA)
where:
Base-Base interactions energy: -331.146
where: short stacking energy: -133.624
Base-Backbone interact. energy: -0.883
local terms energy: -158.686497
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -37.259
flat angles C4'-P-C4' energy: -28.718
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -42.023
Dist. restrs. and SS energy: 2.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -488.414471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.414471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.678822 (E_RNA)
where:
Base-Base interactions energy: -312.655
where: short stacking energy: -136.532
Base-Backbone interact. energy: -0.315
local terms energy: -177.708908
where:
bonds (distance) C4'-P energy: -30.939
bonds (distance) P-C4' energy: -40.428
flat angles C4'-P-C4' energy: -37.078
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -46.157
Dist. restrs. and SS energy: 2.264 (S_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: 401
Temperature: 1.200000
Total energy: -460.304677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.304677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.623719 (E_RNA)
where:
Base-Base interactions energy: -307.301
where: short stacking energy: -147.791
Base-Backbone interact. energy: -0.851
local terms energy: -153.470964
where:
bonds (distance) C4'-P energy: -24.783
bonds (distance) P-C4' energy: -32.261
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -16.640
tors. eta vs tors. theta energy: -44.200
Dist. restrs. and SS energy: 1.319 (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: 4
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -381.150349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.150349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.318632 (E_RNA)
where:
Base-Base interactions energy: -241.571
where: short stacking energy: -108.517
Base-Backbone interact. energy: -0.462
local terms energy: -141.285192
where:
bonds (distance) C4'-P energy: -30.202
bonds (distance) P-C4' energy: -29.018
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -20.759
tors. eta vs tors. theta energy: -33.822
Dist. restrs. and SS energy: 2.168 (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: 9
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -337.761993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.761993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.720153 (E_RNA)
where:
Base-Base interactions energy: -216.228
where: short stacking energy: -94.393
Base-Backbone interact. energy: -0.180
local terms energy: -123.312133
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -34.139
flat angles C4'-P-C4' energy: -25.923
flat angles P-C4'-P energy: -14.717
tors. eta vs tors. theta energy: -22.075
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -281.421446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.421446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.412106 (E_RNA)
where:
Base-Base interactions energy: -176.995
where: short stacking energy: -88.861
Base-Backbone interact. energy: -0.483
local terms energy: -105.934178
where:
bonds (distance) C4'-P energy: -15.310
bonds (distance) P-C4' energy: -27.453
flat angles C4'-P-C4' energy: -26.593
flat angles P-C4'-P energy: -15.918
tors. eta vs tors. theta energy: -20.659
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -581.996548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.996548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.159734 (E_RNA)
where:
Base-Base interactions energy: -409.487
where: short stacking energy: -173.988
Base-Backbone interact. energy: -0.044
local terms energy: -173.897831
where:
bonds (distance) C4'-P energy: -32.962
bonds (distance) P-C4' energy: -28.939
flat angles C4'-P-C4' energy: -36.359
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -52.248
Dist. restrs. and SS energy: 1.163 (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: 2
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -588.310776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.310776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.014210 (E_RNA)
where:
Base-Base interactions energy: -398.249
where: short stacking energy: -169.288
Base-Backbone interact. energy: -0.032
local terms energy: -193.448998
where:
bonds (distance) C4'-P energy: -32.450
bonds (distance) P-C4' energy: -35.354
flat angles C4'-P-C4' energy: -35.465
flat angles P-C4'-P energy: -29.124
tors. eta vs tors. theta energy: -61.056
Dist. restrs. and SS energy: 2.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -532.578001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.578001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.367997 (E_RNA)
where:
Base-Base interactions energy: -361.867
where: short stacking energy: -156.204
Base-Backbone interact. energy: -0.090
local terms energy: -172.411507
where:
bonds (distance) C4'-P energy: -34.244
bonds (distance) P-C4' energy: -32.352
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -51.466
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -540.055508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.055508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.923195 (E_RNA)
where:
Base-Base interactions energy: -362.251
where: short stacking energy: -155.642
Base-Backbone interact. energy: 0.422
local terms energy: -180.093766
where:
bonds (distance) C4'-P energy: -33.154
bonds (distance) P-C4' energy: -33.045
flat angles C4'-P-C4' energy: -35.850
flat angles P-C4'-P energy: -25.145
tors. eta vs tors. theta energy: -52.901
Dist. restrs. and SS energy: 1.868 (S_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: 402
Temperature: 1.100000
Total energy: -474.777090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.777090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.641160 (E_RNA)
where:
Base-Base interactions energy: -325.291
where: short stacking energy: -131.919
Base-Backbone interact. energy: -0.400
local terms energy: -150.950194
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -31.061
flat angles C4'-P-C4' energy: -34.647
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -37.685
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -474.748648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.748648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.947272 (E_RNA)
where:
Base-Base interactions energy: -322.699
where: short stacking energy: -147.223
Base-Backbone interact. energy: -0.015
local terms energy: -153.233546
where:
bonds (distance) C4'-P energy: -26.870
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -34.928
flat angles P-C4'-P energy: -13.746
tors. eta vs tors. theta energy: -46.188
Dist. restrs. and SS energy: 1.199 (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: 6
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -440.969412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.969412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.628450 (E_RNA)
where:
Base-Base interactions energy: -275.865
where: short stacking energy: -134.373
Base-Backbone interact. energy: -0.163
local terms energy: -166.600671
where:
bonds (distance) C4'-P energy: -34.420
bonds (distance) P-C4' energy: -31.674
flat angles C4'-P-C4' energy: -37.078
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -39.972
Dist. restrs. and SS energy: 1.659 (S_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: 402
Temperature: 1.250000
Total energy: -351.813598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.813598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.025603 (E_RNA)
where:
Base-Base interactions energy: -222.459
where: short stacking energy: -100.696
Base-Backbone interact. energy: -0.474
local terms energy: -135.430623
where:
bonds (distance) C4'-P energy: -30.723
bonds (distance) P-C4' energy: -32.642
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -19.102
tors. eta vs tors. theta energy: -21.141
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.338 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -306.048039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.048039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.862951 (E_RNA)
where:
Base-Base interactions energy: -189.981
where: short stacking energy: -91.310
Base-Backbone interact. energy: 7.999
local terms energy: -125.881549
where:
bonds (distance) C4'-P energy: -30.015
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -37.340
flat angles P-C4'-P energy: -15.952
tors. eta vs tors. theta energy: -14.586
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -252.715776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.715776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.596734 (E_RNA)
where:
Base-Base interactions energy: -148.129
where: short stacking energy: -61.588
Base-Backbone interact. energy: -0.840
local terms energy: -105.627268
where:
bonds (distance) C4'-P energy: -25.223
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -26.059
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -4.166
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -582.949403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.949403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.368455 (E_RNA)
where:
Base-Base interactions energy: -394.101
where: short stacking energy: -179.756
Base-Backbone interact. energy: -0.404
local terms energy: -190.956575
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -37.982
flat angles C4'-P-C4' energy: -40.537
flat angles P-C4'-P energy: -24.892
tors. eta vs tors. theta energy: -58.396
Dist. restrs. and SS energy: 2.419 (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: 2
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -564.937807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.937807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.350512 (E_RNA)
where:
Base-Base interactions energy: -378.333
where: short stacking energy: -163.440
Base-Backbone interact. energy: -0.008
local terms energy: -189.009906
where:
bonds (distance) C4'-P energy: -29.923
bonds (distance) P-C4' energy: -38.495
flat angles C4'-P-C4' energy: -38.615
flat angles P-C4'-P energy: -26.363
tors. eta vs tors. theta energy: -55.614
Dist. restrs. and SS energy: 2.413 (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: 5
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -545.702678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.702678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.516755 (E_RNA)
where:
Base-Base interactions energy: -376.665
where: short stacking energy: -164.077
Base-Backbone interact. energy: -0.047
local terms energy: -170.804365
where:
bonds (distance) C4'-P energy: -27.941
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -37.683
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -52.908
Dist. restrs. and SS energy: 1.814 (S_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: 403
Temperature: 1.050000
Total energy: -542.981864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.981864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.601724 (E_RNA)
where:
Base-Base interactions energy: -379.092
where: short stacking energy: -161.678
Base-Backbone interact. energy: -0.491
local terms energy: -165.018598
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -56.057
Dist. restrs. and SS energy: 1.620 (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: 8
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -459.709395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.709395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.939358 (E_RNA)
where:
Base-Base interactions energy: -318.274
where: short stacking energy: -131.533
Base-Backbone interact. energy: 0.526
local terms energy: -144.191317
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -28.935
flat angles C4'-P-C4' energy: -27.673
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -35.703
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -436.767038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.767038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.269435 (E_RNA)
where:
Base-Base interactions energy: -292.370
where: short stacking energy: -119.330
Base-Backbone interact. energy: -1.015
local terms energy: -146.884437
where:
bonds (distance) C4'-P energy: -29.669
bonds (distance) P-C4' energy: -30.088
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -26.306
tors. eta vs tors. theta energy: -28.018
Dist. restrs. and SS energy: 3.502 (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: 403
Temperature: 1.200000
Total energy: -479.507476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.507476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.705774 (E_RNA)
where:
Base-Base interactions energy: -329.298
where: short stacking energy: -141.593
Base-Backbone interact. energy: -0.447
local terms energy: -151.960534
where:
bonds (distance) C4'-P energy: -23.646
bonds (distance) P-C4' energy: -34.597
flat angles C4'-P-C4' energy: -32.883
flat angles P-C4'-P energy: -18.867
tors. eta vs tors. theta energy: -41.967
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -337.746107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.746107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.012170 (E_RNA)
where:
Base-Base interactions energy: -207.425
where: short stacking energy: -90.059
Base-Backbone interact. energy: 0.476
local terms energy: -133.063659
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -35.460
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -21.568
Dist. restrs. and SS energy: 2.266 (S_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: 403
Temperature: 1.300000
Total energy: -341.223064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.223064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.072234 (E_RNA)
where:
Base-Base interactions energy: -219.237
where: short stacking energy: -98.350
Base-Backbone interact. energy: 0.111
local terms energy: -123.946551
where:
bonds (distance) C4'-P energy: -26.125
bonds (distance) P-C4' energy: -31.429
flat angles C4'-P-C4' energy: -21.103
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -22.204
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -250.467511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.467511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.010615 (E_RNA)
where:
Base-Base interactions energy: -155.446
where: short stacking energy: -77.861
Base-Backbone interact. energy: -0.572
local terms energy: -96.992569
where:
bonds (distance) C4'-P energy: -15.872
bonds (distance) P-C4' energy: -31.800
flat angles C4'-P-C4' energy: -21.588
flat angles P-C4'-P energy: -14.524
tors. eta vs tors. theta energy: -13.209
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -581.594819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.594819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.423600 (E_RNA)
where:
Base-Base interactions energy: -402.619
where: short stacking energy: -180.450
Base-Backbone interact. energy: -0.111
local terms energy: -180.693760
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -33.300
flat angles C4'-P-C4' energy: -35.845
flat angles P-C4'-P energy: -30.318
tors. eta vs tors. theta energy: -53.982
Dist. restrs. and SS energy: 1.829 (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: 2
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -573.337020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.337020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.988759 (E_RNA)
where:
Base-Base interactions energy: -383.389
where: short stacking energy: -177.772
Base-Backbone interact. energy: -0.249
local terms energy: -195.409376
where:
bonds (distance) C4'-P energy: -39.872
bonds (distance) P-C4' energy: -38.691
flat angles C4'-P-C4' energy: -37.202
flat angles P-C4'-P energy: -27.639
tors. eta vs tors. theta energy: -52.006
Dist. restrs. and SS energy: 2.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.059 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -550.543222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.543222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.111426 (E_RNA)
where:
Base-Base interactions energy: -366.030
where: short stacking energy: -157.046
Base-Backbone interact. energy: -0.599
local terms energy: -186.481840
where:
bonds (distance) C4'-P energy: -37.031
bonds (distance) P-C4' energy: -36.626
flat angles C4'-P-C4' energy: -36.491
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -53.896
Dist. restrs. and SS energy: 2.568 (S_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: 404
Temperature: 1.050000
Total energy: -536.224019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.224019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.625115 (E_RNA)
where:
Base-Base interactions energy: -361.114
where: short stacking energy: -161.691
Base-Backbone interact. energy: -0.372
local terms energy: -176.168546
where:
bonds (distance) C4'-P energy: -29.375
bonds (distance) P-C4' energy: -37.143
flat angles C4'-P-C4' energy: -36.974
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -49.833
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -460.660752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.660752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.969513 (E_RNA)
where:
Base-Base interactions energy: -302.826
where: short stacking energy: -128.343
Base-Backbone interact. energy: -0.357
local terms energy: -158.787026
where:
bonds (distance) C4'-P energy: -32.470
bonds (distance) P-C4' energy: -28.180
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -28.734
tors. eta vs tors. theta energy: -38.704
Dist. restrs. and SS energy: 1.309 (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: 6
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -434.534663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.534663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.815356 (E_RNA)
where:
Base-Base interactions energy: -289.040
where: short stacking energy: -118.643
Base-Backbone interact. energy: -0.548
local terms energy: -147.227273
where:
bonds (distance) C4'-P energy: -29.919
bonds (distance) P-C4' energy: -33.840
flat angles C4'-P-C4' energy: -29.232
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -32.400
Dist. restrs. and SS energy: 2.281 (S_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: 404
Temperature: 1.200000
Total energy: -482.178397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.178397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.227935 (E_RNA)
where:
Base-Base interactions energy: -329.447
where: short stacking energy: -143.297
Base-Backbone interact. energy: -0.037
local terms energy: -154.743852
where:
bonds (distance) C4'-P energy: -19.426
bonds (distance) P-C4' energy: -35.528
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -18.585
tors. eta vs tors. theta energy: -50.411
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -351.352218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.352218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.107175 (E_RNA)
where:
Base-Base interactions energy: -227.656
where: short stacking energy: -113.186
Base-Backbone interact. energy: 2.855
local terms energy: -136.715577
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -29.902
flat angles C4'-P-C4' energy: -26.351
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -35.439
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 8.409 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -266.853354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.853354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.078643 (E_RNA)
where:
Base-Base interactions energy: -148.831
where: short stacking energy: -68.664
Base-Backbone interact. energy: -0.597
local terms energy: -122.603994
where:
bonds (distance) C4'-P energy: -36.405
bonds (distance) P-C4' energy: -32.475
flat angles C4'-P-C4' energy: -25.514
flat angles P-C4'-P energy: -12.345
tors. eta vs tors. theta energy: -15.865
Dist. restrs. and SS energy: 4.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -343.008762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.008762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.203480 (E_RNA)
where:
Base-Base interactions energy: -218.461
where: short stacking energy: -95.737
Base-Backbone interact. energy: -0.359
local terms energy: -127.486318
where:
bonds (distance) C4'-P energy: -31.124
bonds (distance) P-C4' energy: -29.066
flat angles C4'-P-C4' energy: -28.975
flat angles P-C4'-P energy: -20.546
tors. eta vs tors. theta energy: -17.775
Dist. restrs. and SS energy: 3.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -592.507451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.507451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.946698 (E_RNA)
where:
Base-Base interactions energy: -405.682
where: short stacking energy: -186.837
Base-Backbone interact. energy: -0.062
local terms energy: -188.202672
where:
bonds (distance) C4'-P energy: -34.114
bonds (distance) P-C4' energy: -34.304
flat angles C4'-P-C4' energy: -35.777
flat angles P-C4'-P energy: -26.608
tors. eta vs tors. theta energy: -57.400
Dist. restrs. and SS energy: 1.439 (S_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: 405
Temperature: 0.950000
Total energy: -552.400365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.400365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.978482 (E_RNA)
where:
Base-Base interactions energy: -371.472
where: short stacking energy: -163.509
Base-Backbone interact. energy: -0.326
local terms energy: -183.180395
where:
bonds (distance) C4'-P energy: -35.000
bonds (distance) P-C4' energy: -38.384
flat angles C4'-P-C4' energy: -35.387
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -51.746
Dist. restrs. and SS energy: 2.578 (S_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: 405
Temperature: 1.000000
Total energy: -566.529594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.529594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.007513 (E_RNA)
where:
Base-Base interactions energy: -384.987
where: short stacking energy: -168.604
Base-Backbone interact. energy: -0.024
local terms energy: -185.255404
where:
bonds (distance) C4'-P energy: -38.356
bonds (distance) P-C4' energy: -34.427
flat angles C4'-P-C4' energy: -33.643
flat angles P-C4'-P energy: -23.948
tors. eta vs tors. theta energy: -54.881
Dist. restrs. and SS energy: 2.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -516.526136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.526136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.048573 (E_RNA)
where:
Base-Base interactions energy: -349.436
where: short stacking energy: -156.948
Base-Backbone interact. energy: -0.060
local terms energy: -169.494256
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -34.756
flat angles C4'-P-C4' energy: -38.621
flat angles P-C4'-P energy: -21.774
tors. eta vs tors. theta energy: -51.877
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -461.347529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.347529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.745215 (E_RNA)
where:
Base-Base interactions energy: -305.432
where: short stacking energy: -130.904
Base-Backbone interact. energy: 0.607
local terms energy: -159.920404
where:
bonds (distance) C4'-P energy: -36.122
bonds (distance) P-C4' energy: -29.007
flat angles C4'-P-C4' energy: -39.292
flat angles P-C4'-P energy: -20.635
tors. eta vs tors. theta energy: -34.865
Dist. restrs. and SS energy: 3.398 (S_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: 405
Temperature: 1.150000
Total energy: -506.453215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.453215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.808335 (E_RNA)
where:
Base-Base interactions energy: -340.679
where: short stacking energy: -147.630
Base-Backbone interact. energy: -0.132
local terms energy: -167.996790
where:
bonds (distance) C4'-P energy: -27.486
bonds (distance) P-C4' energy: -31.933
flat angles C4'-P-C4' energy: -38.977
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -45.487
Dist. restrs. and SS energy: 2.355 (S_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: 405
Temperature: 1.200000
Total energy: -432.653586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.653586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.135545 (E_RNA)
where:
Base-Base interactions energy: -297.663
where: short stacking energy: -119.256
Base-Backbone interact. energy: -0.890
local terms energy: -135.582185
where:
bonds (distance) C4'-P energy: -30.992
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -21.586
tors. eta vs tors. theta energy: -25.195
Dist. restrs. and SS energy: 1.482 (S_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: 405
Temperature: 1.250000
Total energy: -353.069171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.069171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.670314 (E_RNA)
where:
Base-Base interactions energy: -234.273
where: short stacking energy: -96.351
Base-Backbone interact. energy: 1.555
local terms energy: -122.996598
where:
bonds (distance) C4'-P energy: -24.194
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -24.620
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -23.669
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -243.107357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.107357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.426287 (E_RNA)
where:
Base-Base interactions energy: -142.279
where: short stacking energy: -70.920
Base-Backbone interact. energy: -0.754
local terms energy: -102.393270
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -25.874
flat angles P-C4'-P energy: -13.671
tors. eta vs tors. theta energy: -5.015
Dist. restrs. and SS energy: 2.319 (S_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: 405
Temperature: 1.350000
Total energy: -357.143700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.143700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.652506 (E_RNA)
where:
Base-Base interactions energy: -238.685
where: short stacking energy: -100.378
Base-Backbone interact. energy: -0.447
local terms energy: -121.155505
where:
bonds (distance) C4'-P energy: -26.746
bonds (distance) P-C4' energy: -15.636
flat angles C4'-P-C4' energy: -35.754
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -27.583
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -585.868370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.868370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.311467 (E_RNA)
where:
Base-Base interactions energy: -401.503
where: short stacking energy: -180.214
Base-Backbone interact. energy: -0.009
local terms energy: -186.145564
where:
bonds (distance) C4'-P energy: -33.907
bonds (distance) P-C4' energy: -34.083
flat angles C4'-P-C4' energy: -37.615
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -57.439
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -555.462921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.462921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.512499 (E_RNA)
where:
Base-Base interactions energy: -379.631
where: short stacking energy: -168.981
Base-Backbone interact. energy: -0.172
local terms energy: -177.709290
where:
bonds (distance) C4'-P energy: -34.007
bonds (distance) P-C4' energy: -31.789
flat angles C4'-P-C4' energy: -34.304
flat angles P-C4'-P energy: -24.968
tors. eta vs tors. theta energy: -52.641
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -543.294678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.294678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.592532 (E_RNA)
where:
Base-Base interactions energy: -375.000
where: short stacking energy: -168.466
Base-Backbone interact. energy: -0.014
local terms energy: -172.126162
where:
bonds (distance) C4'-P energy: -31.733
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -36.626
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -54.668
Dist. restrs. and SS energy: 3.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -541.357378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.357378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.861241 (E_RNA)
where:
Base-Base interactions energy: -364.778
where: short stacking energy: -161.606
Base-Backbone interact. energy: -0.134
local terms energy: -177.948498
where:
bonds (distance) C4'-P energy: -32.621
bonds (distance) P-C4' energy: -36.087
flat angles C4'-P-C4' energy: -37.250
flat angles P-C4'-P energy: -19.327
tors. eta vs tors. theta energy: -52.665
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -524.417562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.417562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.818948 (E_RNA)
where:
Base-Base interactions energy: -353.857
where: short stacking energy: -163.128
Base-Backbone interact. energy: -0.936
local terms energy: -171.026271
where:
bonds (distance) C4'-P energy: -35.789
bonds (distance) P-C4' energy: -25.093
flat angles C4'-P-C4' energy: -34.243
flat angles P-C4'-P energy: -25.937
tors. eta vs tors. theta energy: -49.965
Dist. restrs. and SS energy: 1.401 (S_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: -451.978903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.978903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.672073 (E_RNA)
where:
Base-Base interactions energy: -303.209
where: short stacking energy: -129.367
Base-Backbone interact. energy: -0.699
local terms energy: -150.764872
where:
bonds (distance) C4'-P energy: -29.604
bonds (distance) P-C4' energy: -31.243
flat angles C4'-P-C4' energy: -33.229
flat angles P-C4'-P energy: -24.055
tors. eta vs tors. theta energy: -32.633
Dist. restrs. and SS energy: 2.693 (S_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: 406
Temperature: 1.200000
Total energy: -452.310819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.310819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.545889 (E_RNA)
where:
Base-Base interactions energy: -294.307
where: short stacking energy: -132.559
Base-Backbone interact. energy: -0.156
local terms energy: -160.083406
where:
bonds (distance) C4'-P energy: -33.818
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -25.039
tors. eta vs tors. theta energy: -46.369
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -351.983565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.983565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.116461 (E_RNA)
where:
Base-Base interactions energy: -219.564
where: short stacking energy: -96.582
Base-Backbone interact. energy: 0.804
local terms energy: -135.356498
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -36.311
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -17.110
tors. eta vs tors. theta energy: -19.429
Dist. restrs. and SS energy: 2.133 (S_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: 406
Temperature: 1.300000
Total energy: -351.416585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.416585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.094820 (E_RNA)
where:
Base-Base interactions energy: -235.711
where: short stacking energy: -96.038
Base-Backbone interact. energy: 0.252
local terms energy: -119.636108
where:
bonds (distance) C4'-P energy: -24.059
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -25.352
flat angles P-C4'-P energy: -14.493
tors. eta vs tors. theta energy: -25.174
Dist. restrs. and SS energy: 3.678 (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: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -276.406431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.406431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.090079 (E_RNA)
where:
Base-Base interactions energy: -167.989
where: short stacking energy: -82.855
Base-Backbone interact. energy: -1.005
local terms energy: -109.096929
where:
bonds (distance) C4'-P energy: -28.801
bonds (distance) P-C4' energy: -33.674
flat angles C4'-P-C4' energy: -21.215
flat angles P-C4'-P energy: -10.917
tors. eta vs tors. theta energy: -14.491
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -586.986002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.986002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.528324 (E_RNA)
where:
Base-Base interactions energy: -403.841
where: short stacking energy: -182.520
Base-Backbone interact. energy: 0.489
local terms energy: -186.766585
where:
bonds (distance) C4'-P energy: -34.190
bonds (distance) P-C4' energy: -32.010
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -27.808
tors. eta vs tors. theta energy: -60.230
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -551.466333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.466333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.752825 (E_RNA)
where:
Base-Base interactions energy: -384.593
where: short stacking energy: -170.291
Base-Backbone interact. energy: 1.267
local terms energy: -169.425930
where:
bonds (distance) C4'-P energy: -28.180
bonds (distance) P-C4' energy: -34.713
flat angles C4'-P-C4' energy: -29.349
flat angles P-C4'-P energy: -26.095
tors. eta vs tors. theta energy: -51.090
Dist. restrs. and SS energy: 1.286 (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: 2
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -549.810845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.810845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.443201 (E_RNA)
where:
Base-Base interactions energy: -370.112
where: short stacking energy: -167.125
Base-Backbone interact. energy: -0.728
local terms energy: -182.834976
where:
bonds (distance) C4'-P energy: -30.864
bonds (distance) P-C4' energy: -31.681
flat angles C4'-P-C4' energy: -37.509
flat angles P-C4'-P energy: -30.647
tors. eta vs tors. theta energy: -52.134
Dist. restrs. and SS energy: 3.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -524.820740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.820740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.813426 (E_RNA)
where:
Base-Base interactions energy: -351.198
where: short stacking energy: -147.932
Base-Backbone interact. energy: -0.033
local terms energy: -175.857873
where:
bonds (distance) C4'-P energy: -33.978
bonds (distance) P-C4' energy: -32.163
flat angles C4'-P-C4' energy: -37.949
flat angles P-C4'-P energy: -25.461
tors. eta vs tors. theta energy: -46.308
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -515.048531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.048531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.314130 (E_RNA)
where:
Base-Base interactions energy: -345.534
where: short stacking energy: -146.447
Base-Backbone interact. energy: -0.126
local terms energy: -172.654745
where:
bonds (distance) C4'-P energy: -33.165
bonds (distance) P-C4' energy: -34.279
flat angles C4'-P-C4' energy: -33.841
flat angles P-C4'-P energy: -29.266
tors. eta vs tors. theta energy: -42.103
Dist. restrs. and SS energy: 3.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -466.720325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.720325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.747340 (E_RNA)
where:
Base-Base interactions energy: -313.772
where: short stacking energy: -141.024
Base-Backbone interact. energy: -0.647
local terms energy: -155.327780
where:
bonds (distance) C4'-P energy: -21.662
bonds (distance) P-C4' energy: -33.765
flat angles C4'-P-C4' energy: -37.134
flat angles P-C4'-P energy: -23.681
tors. eta vs tors. theta energy: -39.086
Dist. restrs. and SS energy: 3.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -430.129626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.129626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.406681 (E_RNA)
where:
Base-Base interactions energy: -279.512
where: short stacking energy: -118.203
Base-Backbone interact. energy: -0.365
local terms energy: -152.529400
where:
bonds (distance) C4'-P energy: -33.130
bonds (distance) P-C4' energy: -33.355
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -35.158
Dist. restrs. and SS energy: 2.277 (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: 4
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -426.377467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.377467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.521411 (E_RNA)
where:
Base-Base interactions energy: -281.602
where: short stacking energy: -124.863
Base-Backbone interact. energy: -0.664
local terms energy: -146.255680
where:
bonds (distance) C4'-P energy: -19.367
bonds (distance) P-C4' energy: -30.011
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -42.481
Dist. restrs. and SS energy: 2.144 (S_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: 407
Temperature: 1.300000
Total energy: -377.459115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.459115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.035807 (E_RNA)
where:
Base-Base interactions energy: -248.834
where: short stacking energy: -103.359
Base-Backbone interact. energy: -1.673
local terms energy: -129.529271
where:
bonds (distance) C4'-P energy: -30.185
bonds (distance) P-C4' energy: -29.913
flat angles C4'-P-C4' energy: -25.456
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -23.531
Dist. restrs. and SS energy: 2.577 (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: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -296.061771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.061771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.103863 (E_RNA)
where:
Base-Base interactions energy: -180.723
where: short stacking energy: -85.720
Base-Backbone interact. energy: -0.456
local terms energy: -117.925648
where:
bonds (distance) C4'-P energy: -26.550
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -24.992
flat angles P-C4'-P energy: -10.536
tors. eta vs tors. theta energy: -26.962
Dist. restrs. and SS energy: 3.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -579.624789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.624789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.832849 (E_RNA)
where:
Base-Base interactions energy: -396.980
where: short stacking energy: -173.239
Base-Backbone interact. energy: -0.099
local terms energy: -186.354044
where:
bonds (distance) C4'-P energy: -34.243
bonds (distance) P-C4' energy: -33.850
flat angles C4'-P-C4' energy: -36.746
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -59.330
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -547.986254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.986254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.834166 (E_RNA)
where:
Base-Base interactions energy: -366.208
where: short stacking energy: -152.980
Base-Backbone interact. energy: -0.919
local terms energy: -182.706275
where:
bonds (distance) C4'-P energy: -37.321
bonds (distance) P-C4' energy: -31.794
flat angles C4'-P-C4' energy: -34.437
flat angles P-C4'-P energy: -26.634
tors. eta vs tors. theta energy: -52.519
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -545.425888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.425888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.681913 (E_RNA)
where:
Base-Base interactions energy: -373.847
where: short stacking energy: -167.014
Base-Backbone interact. energy: -0.231
local terms energy: -173.603861
where:
bonds (distance) C4'-P energy: -30.304
bonds (distance) P-C4' energy: -33.688
flat angles C4'-P-C4' energy: -35.353
flat angles P-C4'-P energy: -23.704
tors. eta vs tors. theta energy: -50.554
Dist. restrs. and SS energy: 2.256 (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: 2
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -558.197811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.197811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.543858 (E_RNA)
where:
Base-Base interactions energy: -378.868
where: short stacking energy: -176.989
Base-Backbone interact. energy: -0.097
local terms energy: -182.478621
where:
bonds (distance) C4'-P energy: -30.217
bonds (distance) P-C4' energy: -32.288
flat angles C4'-P-C4' energy: -39.317
flat angles P-C4'-P energy: -25.841
tors. eta vs tors. theta energy: -54.816
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -494.318140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.318140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.443967 (E_RNA)
where:
Base-Base interactions energy: -335.589
where: short stacking energy: -144.796
Base-Backbone interact. energy: -0.091
local terms energy: -161.764208
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -35.927
flat angles C4'-P-C4' energy: -28.620
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -44.774
Dist. restrs. and SS energy: 3.126 (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: 8
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -470.436673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.436673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.895948 (E_RNA)
where:
Base-Base interactions energy: -320.977
where: short stacking energy: -127.944
Base-Backbone interact. energy: -0.388
local terms energy: -155.028967
where:
bonds (distance) C4'-P energy: -28.241
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -34.451
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -40.427
Dist. restrs. and SS energy: 2.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.498 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -436.235252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.235252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.190783 (E_RNA)
where:
Base-Base interactions energy: -297.498
where: short stacking energy: -120.584
Base-Backbone interact. energy: 0.710
local terms energy: -141.402165
where:
bonds (distance) C4'-P energy: -30.036
bonds (distance) P-C4' energy: -33.136
flat angles C4'-P-C4' energy: -25.342
flat angles P-C4'-P energy: -14.865
tors. eta vs tors. theta energy: -38.023
Dist. restrs. and SS energy: 1.956 (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: 6
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -398.092847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.092847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.502014 (E_RNA)
where:
Base-Base interactions energy: -251.231
where: short stacking energy: -110.547
Base-Backbone interact. energy: -0.463
local terms energy: -147.807470
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -34.309
flat angles C4'-P-C4' energy: -38.916
flat angles P-C4'-P energy: -17.308
tors. eta vs tors. theta energy: -30.858
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -343.881735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.881735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.088988 (E_RNA)
where:
Base-Base interactions energy: -216.499
where: short stacking energy: -88.000
Base-Backbone interact. energy: -1.330
local terms energy: -128.260473
where:
bonds (distance) C4'-P energy: -31.245
bonds (distance) P-C4' energy: -29.330
flat angles C4'-P-C4' energy: -23.608
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -20.842
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -259.576625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.576625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.135381 (E_RNA)
where:
Base-Base interactions energy: -148.714
where: short stacking energy: -68.497
Base-Backbone interact. energy: -0.378
local terms energy: -113.043284
where:
bonds (distance) C4'-P energy: -29.470
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -26.116
flat angles P-C4'-P energy: -20.711
tors. eta vs tors. theta energy: -8.238
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -569.591887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.591887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.717160 (E_RNA)
where:
Base-Base interactions energy: -395.577
where: short stacking energy: -163.189
Base-Backbone interact. energy: -0.371
local terms energy: -176.769440
where:
bonds (distance) C4'-P energy: -33.717
bonds (distance) P-C4' energy: -32.540
flat angles C4'-P-C4' energy: -34.023
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -52.306
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -557.761698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.761698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.376181 (E_RNA)
where:
Base-Base interactions energy: -378.199
where: short stacking energy: -165.239
Base-Backbone interact. energy: -0.075
local terms energy: -182.101805
where:
bonds (distance) C4'-P energy: -34.353
bonds (distance) P-C4' energy: -40.052
flat angles C4'-P-C4' energy: -37.004
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -50.471
Dist. restrs. and SS energy: 2.614 (S_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: 409
Temperature: 1.000000
Total energy: -533.528701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.528701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.215684 (E_RNA)
where:
Base-Base interactions energy: -358.731
where: short stacking energy: -166.898
Base-Backbone interact. energy: -0.224
local terms energy: -176.261544
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -34.771
flat angles C4'-P-C4' energy: -37.198
flat angles P-C4'-P energy: -25.952
tors. eta vs tors. theta energy: -48.358
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -529.335274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.335274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.558082 (E_RNA)
where:
Base-Base interactions energy: -365.974
where: short stacking energy: -158.692
Base-Backbone interact. energy: -0.048
local terms energy: -166.246410
where:
bonds (distance) C4'-P energy: -27.727
bonds (distance) P-C4' energy: -33.928
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -16.433
tors. eta vs tors. theta energy: -54.767
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -476.208503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.208503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.175484 (E_RNA)
where:
Base-Base interactions energy: -323.537
where: short stacking energy: -148.681
Base-Backbone interact. energy: -0.097
local terms energy: -157.771337
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -34.215
flat angles C4'-P-C4' energy: -31.774
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -44.456
Dist. restrs. and SS energy: 2.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -454.962094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.962094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.755922 (E_RNA)
where:
Base-Base interactions energy: -297.853
where: short stacking energy: -128.636
Base-Backbone interact. energy: -0.110
local terms energy: -160.721860
where:
bonds (distance) C4'-P energy: -27.756
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -41.630
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -39.742
Dist. restrs. and SS energy: 2.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -476.917918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.917918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.094741 (E_RNA)
where:
Base-Base interactions energy: -326.894
where: short stacking energy: -142.922
Base-Backbone interact. energy: -0.015
local terms energy: -152.425068
where:
bonds (distance) C4'-P energy: -28.028
bonds (distance) P-C4' energy: -25.451
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -26.810
tors. eta vs tors. theta energy: -40.950
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -370.141465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.141465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.601305 (E_RNA)
where:
Base-Base interactions energy: -228.470
where: short stacking energy: -91.999
Base-Backbone interact. energy: -0.598
local terms energy: -142.533131
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -34.447
flat angles C4'-P-C4' energy: -33.707
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -28.034
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -374.731226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.731226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.416133 (E_RNA)
where:
Base-Base interactions energy: -254.177
where: short stacking energy: -115.702
Base-Backbone interact. energy: -0.305
local terms energy: -121.934271
where:
bonds (distance) C4'-P energy: -27.198
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -21.965
flat angles P-C4'-P energy: -18.160
tors. eta vs tors. theta energy: -26.466
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -262.871727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.871727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.680549 (E_RNA)
where:
Base-Base interactions energy: -164.730
where: short stacking energy: -86.974
Base-Backbone interact. energy: -3.936
local terms energy: -96.015224
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -31.001
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -9.368
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -586.588343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.588343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.569731 (E_RNA)
where:
Base-Base interactions energy: -396.863
where: short stacking energy: -180.332
Base-Backbone interact. energy: -0.022
local terms energy: -191.685037
where:
bonds (distance) C4'-P energy: -32.478
bonds (distance) P-C4' energy: -38.550
flat angles C4'-P-C4' energy: -38.082
flat angles P-C4'-P energy: -27.623
tors. eta vs tors. theta energy: -54.952
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -560.533242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.533242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.539890 (E_RNA)
where:
Base-Base interactions energy: -377.567
where: short stacking energy: -173.234
Base-Backbone interact. energy: 0.132
local terms energy: -187.288501
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -37.377
flat angles C4'-P-C4' energy: -35.708
flat angles P-C4'-P energy: -30.158
tors. eta vs tors. theta energy: -55.802
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -554.656781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.656781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.360633 (E_RNA)
where:
Base-Base interactions energy: -381.004
where: short stacking energy: -158.897
Base-Backbone interact. energy: -0.499
local terms energy: -176.512119
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -34.918
flat angles C4'-P-C4' energy: -34.289
flat angles P-C4'-P energy: -29.377
tors. eta vs tors. theta energy: -48.208
Dist. restrs. and SS energy: 2.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -541.593067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.593067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.707830 (E_RNA)
where:
Base-Base interactions energy: -362.252
where: short stacking energy: -159.730
Base-Backbone interact. energy: -1.706
local terms energy: -179.750155
where:
bonds (distance) C4'-P energy: -30.723
bonds (distance) P-C4' energy: -39.812
flat angles C4'-P-C4' energy: -35.581
flat angles P-C4'-P energy: -23.706
tors. eta vs tors. theta energy: -49.928
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -495.476626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.476626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.327532 (E_RNA)
where:
Base-Base interactions energy: -342.807
where: short stacking energy: -153.373
Base-Backbone interact. energy: -0.102
local terms energy: -154.418605
where:
bonds (distance) C4'-P energy: -26.771
bonds (distance) P-C4' energy: -30.222
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -18.953
tors. eta vs tors. theta energy: -44.575
Dist. restrs. and SS energy: 1.851 (S_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: 410
Temperature: 1.150000
Total energy: -442.684390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.684390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.866277 (E_RNA)
where:
Base-Base interactions energy: -288.152
where: short stacking energy: -125.313
Base-Backbone interact. energy: -0.324
local terms energy: -157.390512
where:
bonds (distance) C4'-P energy: -35.899
bonds (distance) P-C4' energy: -29.735
flat angles C4'-P-C4' energy: -37.768
flat angles P-C4'-P energy: -18.077
tors. eta vs tors. theta energy: -35.911
Dist. restrs. and SS energy: 3.182 (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: 8
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -464.952545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.952545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.600180 (E_RNA)
where:
Base-Base interactions energy: -325.791
where: short stacking energy: -135.929
Base-Backbone interact. energy: -0.291
local terms energy: -140.518523
where:
bonds (distance) C4'-P energy: -27.663
bonds (distance) P-C4' energy: -28.322
flat angles C4'-P-C4' energy: -26.140
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -33.448
Dist. restrs. and SS energy: 1.648 (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: 410
Temperature: 1.250000
Total energy: -353.626380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.626380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.414494 (E_RNA)
where:
Base-Base interactions energy: -232.264
where: short stacking energy: -102.269
Base-Backbone interact. energy: 0.076
local terms energy: -124.226179
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -30.941
flat angles C4'-P-C4' energy: -28.124
flat angles P-C4'-P energy: -16.346
tors. eta vs tors. theta energy: -24.729
Dist. restrs. and SS energy: 2.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -296.735577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.735577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.244986 (E_RNA)
where:
Base-Base interactions energy: -174.766
where: short stacking energy: -78.905
Base-Backbone interact. energy: 0.162
local terms energy: -125.641495
where:
bonds (distance) C4'-P energy: -31.262
bonds (distance) P-C4' energy: -31.424
flat angles C4'-P-C4' energy: -29.992
flat angles P-C4'-P energy: -16.681
tors. eta vs tors. theta energy: -16.282
Dist. restrs. and SS energy: 3.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -309.608295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.608295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.986564 (E_RNA)
where:
Base-Base interactions energy: -199.115
where: short stacking energy: -92.319
Base-Backbone interact. energy: 0.808
local terms energy: -113.679460
where:
bonds (distance) C4'-P energy: -23.845
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -28.926
flat angles P-C4'-P energy: -15.046
tors. eta vs tors. theta energy: -17.261
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -579.293547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.293547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.209290 (E_RNA)
where:
Base-Base interactions energy: -389.731
where: short stacking energy: -167.642
Base-Backbone interact. energy: 0.430
local terms energy: -191.934079
where:
bonds (distance) C4'-P energy: -39.496
bonds (distance) P-C4' energy: -31.525
flat angles C4'-P-C4' energy: -40.958
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -55.575
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -554.605738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.605738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.461228 (E_RNA)
where:
Base-Base interactions energy: -377.806
where: short stacking energy: -165.062
Base-Backbone interact. energy: -0.046
local terms energy: -180.704304
where:
bonds (distance) C4'-P energy: -33.088
bonds (distance) P-C4' energy: -36.897
flat angles C4'-P-C4' energy: -34.843
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -52.593
Dist. restrs. and SS energy: 2.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -551.399390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.399390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.901414 (E_RNA)
where:
Base-Base interactions energy: -375.194
where: short stacking energy: -167.202
Base-Backbone interact. energy: -0.013
local terms energy: -178.694068
where:
bonds (distance) C4'-P energy: -30.811
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -36.455
flat angles P-C4'-P energy: -27.404
tors. eta vs tors. theta energy: -55.073
Dist. restrs. and SS energy: 2.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -526.653380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.653380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.988500 (E_RNA)
where:
Base-Base interactions energy: -372.330
where: short stacking energy: -166.604
Base-Backbone interact. energy: 0.447
local terms energy: -157.105553
where:
bonds (distance) C4'-P energy: -23.674
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -27.344
flat angles P-C4'-P energy: -27.194
tors. eta vs tors. theta energy: -51.013
Dist. restrs. and SS energy: 2.335 (S_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: 411
Temperature: 1.100000
Total energy: -495.943967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.943967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.575511 (E_RNA)
where:
Base-Base interactions energy: -328.615
where: short stacking energy: -136.543
Base-Backbone interact. energy: 0.053
local terms energy: -169.013498
where:
bonds (distance) C4'-P energy: -33.978
bonds (distance) P-C4' energy: -33.861
flat angles C4'-P-C4' energy: -30.042
flat angles P-C4'-P energy: -23.782
tors. eta vs tors. theta energy: -47.351
Dist. restrs. and SS energy: 1.632 (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: 411
Temperature: 1.150000
Total energy: -482.368288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.368288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.228448 (E_RNA)
where:
Base-Base interactions energy: -328.352
where: short stacking energy: -145.805
Base-Backbone interact. energy: -0.230
local terms energy: -155.646833
where:
bonds (distance) C4'-P energy: -21.586
bonds (distance) P-C4' energy: -28.535
flat angles C4'-P-C4' energy: -33.672
flat angles P-C4'-P energy: -26.704
tors. eta vs tors. theta energy: -45.150
Dist. restrs. and SS energy: 1.860 (S_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: 411
Temperature: 1.200000
Total energy: -417.971386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.971386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.263030 (E_RNA)
where:
Base-Base interactions energy: -274.730
where: short stacking energy: -129.742
Base-Backbone interact. energy: 2.288
local terms energy: -147.821448
where:
bonds (distance) C4'-P energy: -29.772
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -29.035
flat angles P-C4'-P energy: -21.096
tors. eta vs tors. theta energy: -35.708
Dist. restrs. and SS energy: 2.292 (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: 9
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -347.738651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.738651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.344698 (E_RNA)
where:
Base-Base interactions energy: -221.148
where: short stacking energy: -101.067
Base-Backbone interact. energy: -0.242
local terms energy: -128.953946
where:
bonds (distance) C4'-P energy: -33.773
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -14.935
tors. eta vs tors. theta energy: -26.703
Dist. restrs. and SS energy: 2.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -303.986977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.986977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.746553 (E_RNA)
where:
Base-Base interactions energy: -189.752
where: short stacking energy: -97.268
Base-Backbone interact. energy: -0.562
local terms energy: -116.432637
where:
bonds (distance) C4'-P energy: -23.749
bonds (distance) P-C4' energy: -25.715
flat angles C4'-P-C4' energy: -23.985
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -23.399
Dist. restrs. and SS energy: 2.760 (S_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: 411
Temperature: 1.350000
Total energy: -319.650260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.650260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.231514 (E_RNA)
where:
Base-Base interactions energy: -202.508
where: short stacking energy: -83.237
Base-Backbone interact. energy: 1.729
local terms energy: -121.452829
where:
bonds (distance) C4'-P energy: -22.277
bonds (distance) P-C4' energy: -25.557
flat angles C4'-P-C4' energy: -33.654
flat angles P-C4'-P energy: -16.714
tors. eta vs tors. theta energy: -23.251
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -580.751658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.751658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.113730 (E_RNA)
where:
Base-Base interactions energy: -396.489
where: short stacking energy: -179.507
Base-Backbone interact. energy: -0.005
local terms energy: -188.375294
where:
bonds (distance) C4'-P energy: -31.581
bonds (distance) P-C4' energy: -36.394
flat angles C4'-P-C4' energy: -34.119
flat angles P-C4'-P energy: -27.511
tors. eta vs tors. theta energy: -58.770
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -581.972370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.972370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.654041 (E_RNA)
where:
Base-Base interactions energy: -401.686
where: short stacking energy: -184.979
Base-Backbone interact. energy: -0.010
local terms energy: -182.552525
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -37.421
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -26.804
tors. eta vs tors. theta energy: -60.733
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -552.064035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.064035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.144865 (E_RNA)
where:
Base-Base interactions energy: -362.114
where: short stacking energy: -169.618
Base-Backbone interact. energy: -0.379
local terms energy: -191.651712
where:
bonds (distance) C4'-P energy: -34.251
bonds (distance) P-C4' energy: -34.938
flat angles C4'-P-C4' energy: -41.822
flat angles P-C4'-P energy: -27.424
tors. eta vs tors. theta energy: -53.217
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -527.212506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.212506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.568175 (E_RNA)
where:
Base-Base interactions energy: -364.496
where: short stacking energy: -153.602
Base-Backbone interact. energy: -0.231
local terms energy: -164.841395
where:
bonds (distance) C4'-P energy: -36.307
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -26.661
flat angles P-C4'-P energy: -19.455
tors. eta vs tors. theta energy: -49.889
Dist. restrs. and SS energy: 2.356 (S_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: 412
Temperature: 1.100000
Total energy: -494.954594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.954594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.621906 (E_RNA)
where:
Base-Base interactions energy: -340.913
where: short stacking energy: -142.042
Base-Backbone interact. energy: -0.342
local terms energy: -155.367029
where:
bonds (distance) C4'-P energy: -27.325
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -36.785
flat angles P-C4'-P energy: -17.590
tors. eta vs tors. theta energy: -44.733
Dist. restrs. and SS energy: 1.667 (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: 8
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -467.489748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.489748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.704502 (E_RNA)
where:
Base-Base interactions energy: -327.521
where: short stacking energy: -128.367
Base-Backbone interact. energy: 1.563
local terms energy: -146.113793
where:
bonds (distance) C4'-P energy: -34.127
bonds (distance) P-C4' energy: -33.077
flat angles C4'-P-C4' energy: -27.631
flat angles P-C4'-P energy: -15.522
tors. eta vs tors. theta energy: -35.758
Dist. restrs. and SS energy: 3.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -421.738129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.738129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.922242 (E_RNA)
where:
Base-Base interactions energy: -276.939
where: short stacking energy: -119.676
Base-Backbone interact. energy: -0.743
local terms energy: -146.239811
where:
bonds (distance) C4'-P energy: -29.606
bonds (distance) P-C4' energy: -31.439
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -39.661
Dist. restrs. and SS energy: 2.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -314.840275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.840275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.514474 (E_RNA)
where:
Base-Base interactions energy: -192.114
where: short stacking energy: -89.661
Base-Backbone interact. energy: -0.936
local terms energy: -124.464722
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -32.068
flat angles C4'-P-C4' energy: -27.454
flat angles P-C4'-P energy: -17.489
tors. eta vs tors. theta energy: -21.755
Dist. restrs. and SS energy: 2.674 (S_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: 412
Temperature: 1.300000
Total energy: -345.815702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.815702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.433110 (E_RNA)
where:
Base-Base interactions energy: -214.894
where: short stacking energy: -97.796
Base-Backbone interact. energy: -0.131
local terms energy: -132.408635
where:
bonds (distance) C4'-P energy: -22.450
bonds (distance) P-C4' energy: -31.256
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -22.314
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -271.501766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.501766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.373922 (E_RNA)
where:
Base-Base interactions energy: -170.609
where: short stacking energy: -65.179
Base-Backbone interact. energy: -0.070
local terms energy: -103.893842
where:
bonds (distance) C4'-P energy: -33.242
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -27.717
flat angles P-C4'-P energy: -22.520
tors. eta vs tors. theta energy: 0.245
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -594.902928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.902928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.272692 (E_RNA)
where:
Base-Base interactions energy: -412.351
where: short stacking energy: -185.024
Base-Backbone interact. energy: -0.007
local terms energy: -185.059430
where:
bonds (distance) C4'-P energy: -29.217
bonds (distance) P-C4' energy: -34.856
flat angles C4'-P-C4' energy: -34.921
flat angles P-C4'-P energy: -28.506
tors. eta vs tors. theta energy: -57.560
Dist. restrs. and SS energy: 2.370 (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: 1
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -568.947859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.947859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.166120 (E_RNA)
where:
Base-Base interactions energy: -391.750
where: short stacking energy: -170.552
Base-Backbone interact. energy: -0.962
local terms energy: -179.453490
where:
bonds (distance) C4'-P energy: -33.118
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -36.494
flat angles P-C4'-P energy: -24.953
tors. eta vs tors. theta energy: -56.676
Dist. restrs. and SS energy: 3.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -546.136218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.136218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.000684 (E_RNA)
where:
Base-Base interactions energy: -367.943
where: short stacking energy: -164.694
Base-Backbone interact. energy: -0.092
local terms energy: -181.169981
where:
bonds (distance) C4'-P energy: -34.872
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -39.158
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -54.922
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -524.676336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.676336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.788591 (E_RNA)
where:
Base-Base interactions energy: -363.774
where: short stacking energy: -149.516
Base-Backbone interact. energy: -0.465
local terms energy: -162.548873
where:
bonds (distance) C4'-P energy: -26.375
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -36.150
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -48.264
Dist. restrs. and SS energy: 2.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -510.527634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.527634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.522929 (E_RNA)
where:
Base-Base interactions energy: -352.571
where: short stacking energy: -150.383
Base-Backbone interact. energy: -0.125
local terms energy: -159.827138
where:
bonds (distance) C4'-P energy: -24.870
bonds (distance) P-C4' energy: -33.063
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -45.617
Dist. restrs. and SS energy: 1.995 (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: 8
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -487.200660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.200660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.368049 (E_RNA)
where:
Base-Base interactions energy: -335.177
where: short stacking energy: -139.956
Base-Backbone interact. energy: -0.374
local terms energy: -153.956868
where:
bonds (distance) C4'-P energy: -30.769
bonds (distance) P-C4' energy: -31.995
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -17.230
tors. eta vs tors. theta energy: -45.085
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -416.075869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.075869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.420867 (E_RNA)
where:
Base-Base interactions energy: -283.628
where: short stacking energy: -122.725
Base-Backbone interact. energy: -0.762
local terms energy: -134.030932
where:
bonds (distance) C4'-P energy: -24.945
bonds (distance) P-C4' energy: -21.794
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -23.464
tors. eta vs tors. theta energy: -35.542
Dist. restrs. and SS energy: 2.345 (S_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: 413
Temperature: 1.250000
Total energy: -342.745460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.745460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.159335 (E_RNA)
where:
Base-Base interactions energy: -209.968
where: short stacking energy: -93.345
Base-Backbone interact. energy: -0.297
local terms energy: -134.893996
where:
bonds (distance) C4'-P energy: -38.875
bonds (distance) P-C4' energy: -24.547
flat angles C4'-P-C4' energy: -27.044
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -26.434
Dist. restrs. and SS energy: 2.414 (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: 9
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -318.274501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.274501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.930165 (E_RNA)
where:
Base-Base interactions energy: -190.442
where: short stacking energy: -94.586
Base-Backbone interact. energy: 0.502
local terms energy: -129.989638
where:
bonds (distance) C4'-P energy: -21.122
bonds (distance) P-C4' energy: -34.982
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -22.318
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -285.680474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.680474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.606823 (E_RNA)
where:
Base-Base interactions energy: -161.362
where: short stacking energy: -79.034
Base-Backbone interact. energy: -1.158
local terms energy: -125.086215
where:
bonds (distance) C4'-P energy: -30.984
bonds (distance) P-C4' energy: -32.419
flat angles C4'-P-C4' energy: -34.011
flat angles P-C4'-P energy: -13.236
tors. eta vs tors. theta energy: -14.436
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -588.430249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.430249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.383137 (E_RNA)
where:
Base-Base interactions energy: -393.855
where: short stacking energy: -179.873
Base-Backbone interact. energy: -0.521
local terms energy: -196.522676
where:
bonds (distance) C4'-P energy: -31.232
bonds (distance) P-C4' energy: -37.211
flat angles C4'-P-C4' energy: -36.511
flat angles P-C4'-P energy: -28.357
tors. eta vs tors. theta energy: -63.211
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -567.693636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.693636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.086607 (E_RNA)
where:
Base-Base interactions energy: -399.024
where: short stacking energy: -183.051
Base-Backbone interact. energy: -0.024
local terms energy: -171.038579
where:
bonds (distance) C4'-P energy: -30.821
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -18.884
tors. eta vs tors. theta energy: -58.659
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -540.503051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.503051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.368738 (E_RNA)
where:
Base-Base interactions energy: -359.163
where: short stacking energy: -156.668
Base-Backbone interact. energy: -0.765
local terms energy: -182.440902
where:
bonds (distance) C4'-P energy: -36.461
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -36.876
flat angles P-C4'-P energy: -26.221
tors. eta vs tors. theta energy: -52.977
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -516.516545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.516545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.884983 (E_RNA)
where:
Base-Base interactions energy: -351.005
where: short stacking energy: -153.456
Base-Backbone interact. energy: 0.067
local terms energy: -167.946464
where:
bonds (distance) C4'-P energy: -34.499
bonds (distance) P-C4' energy: -27.266
flat angles C4'-P-C4' energy: -34.434
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -49.801
Dist. restrs. and SS energy: 2.368 (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: 3
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -507.319500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.319500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.070707 (E_RNA)
where:
Base-Base interactions energy: -350.700
where: short stacking energy: -148.411
Base-Backbone interact. energy: -0.137
local terms energy: -158.233403
where:
bonds (distance) C4'-P energy: -27.747
bonds (distance) P-C4' energy: -23.563
flat angles C4'-P-C4' energy: -36.557
flat angles P-C4'-P energy: -27.174
tors. eta vs tors. theta energy: -43.191
Dist. restrs. and SS energy: 1.751 (S_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: 414
Temperature: 1.150000
Total energy: -481.772283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.772283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.145214 (E_RNA)
where:
Base-Base interactions energy: -328.072
where: short stacking energy: -137.104
Base-Backbone interact. energy: -1.105
local terms energy: -154.968190
where:
bonds (distance) C4'-P energy: -31.608
bonds (distance) P-C4' energy: -25.418
flat angles C4'-P-C4' energy: -35.170
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -42.097
Dist. restrs. and SS energy: 2.373 (S_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: 414
Temperature: 1.200000
Total energy: -469.190984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.190984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.210104 (E_RNA)
where:
Base-Base interactions energy: -320.200
where: short stacking energy: -136.140
Base-Backbone interact. energy: -0.496
local terms energy: -150.513452
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -29.767
flat angles C4'-P-C4' energy: -29.265
flat angles P-C4'-P energy: -19.677
tors. eta vs tors. theta energy: -40.704
Dist. restrs. and SS energy: 2.019 (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: 6
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -321.752846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.752846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.178693 (E_RNA)
where:
Base-Base interactions energy: -198.928
where: short stacking energy: -99.960
Base-Backbone interact. energy: 0.619
local terms energy: -125.870163
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -30.514
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -20.313
Dist. restrs. and SS energy: 2.426 (S_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: 414
Temperature: 1.300000
Total energy: -327.236614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.236614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.800472 (E_RNA)
where:
Base-Base interactions energy: -196.040
where: short stacking energy: -89.903
Base-Backbone interact. energy: 1.247
local terms energy: -135.007918
where:
bonds (distance) C4'-P energy: -29.080
bonds (distance) P-C4' energy: -35.928
flat angles C4'-P-C4' energy: -35.958
flat angles P-C4'-P energy: -15.130
tors. eta vs tors. theta energy: -18.912
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -287.886255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.886255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.813796 (E_RNA)
where:
Base-Base interactions energy: -165.922
where: short stacking energy: -80.016
Base-Backbone interact. energy: 0.826
local terms energy: -124.718128
where:
bonds (distance) C4'-P energy: -28.432
bonds (distance) P-C4' energy: -41.250
flat angles C4'-P-C4' energy: -28.170
flat angles P-C4'-P energy: -14.540
tors. eta vs tors. theta energy: -12.326
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -595.484223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.484223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.725990 (E_RNA)
where:
Base-Base interactions energy: -392.266
where: short stacking energy: -179.174
Base-Backbone interact. energy: -0.043
local terms energy: -205.504043
where:
bonds (distance) C4'-P energy: -33.192
bonds (distance) P-C4' energy: -35.131
flat angles C4'-P-C4' energy: -40.887
flat angles P-C4'-P energy: -32.847
tors. eta vs tors. theta energy: -63.447
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -577.986228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.986228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.059869 (E_RNA)
where:
Base-Base interactions energy: -399.096
where: short stacking energy: -172.213
Base-Backbone interact. energy: -0.058
local terms energy: -180.905705
where:
bonds (distance) C4'-P energy: -27.711
bonds (distance) P-C4' energy: -34.813
flat angles C4'-P-C4' energy: -35.453
flat angles P-C4'-P energy: -25.598
tors. eta vs tors. theta energy: -57.331
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -544.650275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.650275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.924718 (E_RNA)
where:
Base-Base interactions energy: -372.297
where: short stacking energy: -159.811
Base-Backbone interact. energy: -0.122
local terms energy: -173.505696
where:
bonds (distance) C4'-P energy: -30.431
bonds (distance) P-C4' energy: -32.096
flat angles C4'-P-C4' energy: -34.261
flat angles P-C4'-P energy: -26.569
tors. eta vs tors. theta energy: -50.148
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -516.511722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.511722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.580262 (E_RNA)
where:
Base-Base interactions energy: -348.234
where: short stacking energy: -161.645
Base-Backbone interact. energy: -1.044
local terms energy: -170.302467
where:
bonds (distance) C4'-P energy: -35.945
bonds (distance) P-C4' energy: -32.124
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -47.098
Dist. restrs. and SS energy: 3.069 (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: 4
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -514.965173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.965173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.398513 (E_RNA)
where:
Base-Base interactions energy: -347.884
where: short stacking energy: -143.791
Base-Backbone interact. energy: -0.209
local terms energy: -169.305297
where:
bonds (distance) C4'-P energy: -33.443
bonds (distance) P-C4' energy: -39.629
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -23.348
tors. eta vs tors. theta energy: -43.057
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -471.349525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.349525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.987717 (E_RNA)
where:
Base-Base interactions energy: -321.164
where: short stacking energy: -133.127
Base-Backbone interact. energy: -0.386
local terms energy: -151.437848
where:
bonds (distance) C4'-P energy: -24.002
bonds (distance) P-C4' energy: -34.101
flat angles C4'-P-C4' energy: -37.937
flat angles P-C4'-P energy: -13.834
tors. eta vs tors. theta energy: -41.563
Dist. restrs. and SS energy: 1.638 (S_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: 415
Temperature: 1.200000
Total energy: -454.927643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.927643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.630076 (E_RNA)
where:
Base-Base interactions energy: -303.628
where: short stacking energy: -123.156
Base-Backbone interact. energy: -0.431
local terms energy: -153.571260
where:
bonds (distance) C4'-P energy: -23.926
bonds (distance) P-C4' energy: -34.357
flat angles C4'-P-C4' energy: -35.296
flat angles P-C4'-P energy: -25.173
tors. eta vs tors. theta energy: -34.819
Dist. restrs. and SS energy: 2.702 (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: 9
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -298.055041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.055041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.894353 (E_RNA)
where:
Base-Base interactions energy: -186.397
where: short stacking energy: -89.503
Base-Backbone interact. energy: -1.274
local terms energy: -113.223783
where:
bonds (distance) C4'-P energy: -25.717
bonds (distance) P-C4' energy: -25.138
flat angles C4'-P-C4' energy: -25.596
flat angles P-C4'-P energy: -14.121
tors. eta vs tors. theta energy: -22.652
Dist. restrs. and SS energy: 2.839 (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: 6
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -310.660060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.660060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.301624 (E_RNA)
where:
Base-Base interactions energy: -196.485
where: short stacking energy: -93.880
Base-Backbone interact. energy: 2.015
local terms energy: -118.831502
where:
bonds (distance) C4'-P energy: -26.064
bonds (distance) P-C4' energy: -31.785
flat angles C4'-P-C4' energy: -28.072
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: -17.811
Dist. restrs. and SS energy: 2.642 (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: 7
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -281.734552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.734552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.396287 (E_RNA)
where:
Base-Base interactions energy: -167.674
where: short stacking energy: -78.426
Base-Backbone interact. energy: 0.882
local terms energy: -119.604054
where:
bonds (distance) C4'-P energy: -28.759
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -24.442
flat angles P-C4'-P energy: -21.263
tors. eta vs tors. theta energy: -15.201
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)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -590.111539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.111539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.952709 (E_RNA)
where:
Base-Base interactions energy: -397.888
where: short stacking energy: -179.852
Base-Backbone interact. energy: -0.005
local terms energy: -194.059579
where:
bonds (distance) C4'-P energy: -36.966
bonds (distance) P-C4' energy: -35.903
flat angles C4'-P-C4' energy: -36.186
flat angles P-C4'-P energy: -27.479
tors. eta vs tors. theta energy: -57.524
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -569.479870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.479870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.081416 (E_RNA)
where:
Base-Base interactions energy: -388.363
where: short stacking energy: -173.332
Base-Backbone interact. energy: -0.166
local terms energy: -183.552574
where:
bonds (distance) C4'-P energy: -31.023
bonds (distance) P-C4' energy: -39.650
flat angles C4'-P-C4' energy: -33.935
flat angles P-C4'-P energy: -23.225
tors. eta vs tors. theta energy: -55.720
Dist. restrs. and SS energy: 2.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -525.169703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.169703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.790875 (E_RNA)
where:
Base-Base interactions energy: -366.571
where: short stacking energy: -160.442
Base-Backbone interact. energy: -0.736
local terms energy: -160.826661
where:
bonds (distance) C4'-P energy: -26.137
bonds (distance) P-C4' energy: -22.233
flat angles C4'-P-C4' energy: -33.832
flat angles P-C4'-P energy: -26.213
tors. eta vs tors. theta energy: -52.411
Dist. restrs. and SS energy: 2.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -524.405820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.405820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.864323 (E_RNA)
where:
Base-Base interactions energy: -352.076
where: short stacking energy: -154.190
Base-Backbone interact. energy: -0.251
local terms energy: -174.537303
where:
bonds (distance) C4'-P energy: -29.473
bonds (distance) P-C4' energy: -36.203
flat angles C4'-P-C4' energy: -38.867
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -49.254
Dist. restrs. and SS energy: 2.459 (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: 4
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -513.371971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.371971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.573702 (E_RNA)
where:
Base-Base interactions energy: -344.010
where: short stacking energy: -140.774
Base-Backbone interact. energy: -0.828
local terms energy: -170.735925
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -34.241
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -53.887
Dist. restrs. and SS energy: 2.202 (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: 8
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -461.882348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.882348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.946269 (E_RNA)
where:
Base-Base interactions energy: -307.201
where: short stacking energy: -142.024
Base-Backbone interact. energy: 1.577
local terms energy: -158.322536
where:
bonds (distance) C4'-P energy: -37.481
bonds (distance) P-C4' energy: -32.661
flat angles C4'-P-C4' energy: -35.903
flat angles P-C4'-P energy: -17.094
tors. eta vs tors. theta energy: -35.184
Dist. restrs. and SS energy: 2.064 (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: 10
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -472.042657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.042657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.031187 (E_RNA)
where:
Base-Base interactions energy: -313.416
where: short stacking energy: -129.215
Base-Backbone interact. energy: -0.620
local terms energy: -159.995345
where:
bonds (distance) C4'-P energy: -29.426
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -39.066
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -43.693
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -339.366795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.366795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.760060 (E_RNA)
where:
Base-Base interactions energy: -202.989
where: short stacking energy: -100.545
Base-Backbone interact. energy: -1.323
local terms energy: -136.448359
where:
bonds (distance) C4'-P energy: -28.909
bonds (distance) P-C4' energy: -34.425
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -21.623
Dist. restrs. and SS energy: 1.393 (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: 7
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -327.699539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.699539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.226035 (E_RNA)
where:
Base-Base interactions energy: -203.844
where: short stacking energy: -88.383
Base-Backbone interact. energy: -0.264
local terms energy: -128.118651
where:
bonds (distance) C4'-P energy: -24.020
bonds (distance) P-C4' energy: -29.275
flat angles C4'-P-C4' energy: -24.092
flat angles P-C4'-P energy: -28.574
tors. eta vs tors. theta energy: -22.157
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: 10, replica: 6
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -310.920390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.920390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.827982 (E_RNA)
where:
Base-Base interactions energy: -186.290
where: short stacking energy: -81.165
Base-Backbone interact. energy: 0.842
local terms energy: -128.379867
where:
bonds (distance) C4'-P energy: -29.800
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -31.678
flat angles P-C4'-P energy: -17.209
tors. eta vs tors. theta energy: -16.764
Dist. restrs. and SS energy: 2.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -588.222546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.222546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.320347 (E_RNA)
where:
Base-Base interactions energy: -396.311
where: short stacking energy: -176.393
Base-Backbone interact. energy: 0.123
local terms energy: -195.310191
where:
bonds (distance) C4'-P energy: -37.868
bonds (distance) P-C4' energy: -36.737
flat angles C4'-P-C4' energy: -37.101
flat angles P-C4'-P energy: -24.220
tors. eta vs tors. theta energy: -59.384
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -565.881856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.881856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.330239 (E_RNA)
where:
Base-Base interactions energy: -386.646
where: short stacking energy: -171.000
Base-Backbone interact. energy: -0.584
local terms energy: -181.100287
where:
bonds (distance) C4'-P energy: -32.519
bonds (distance) P-C4' energy: -36.854
flat angles C4'-P-C4' energy: -30.861
flat angles P-C4'-P energy: -25.448
tors. eta vs tors. theta energy: -55.418
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -525.890246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.890246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.850049 (E_RNA)
where:
Base-Base interactions energy: -358.144
where: short stacking energy: -155.234
Base-Backbone interact. energy: 1.256
local terms energy: -171.961680
where:
bonds (distance) C4'-P energy: -31.088
bonds (distance) P-C4' energy: -33.849
flat angles C4'-P-C4' energy: -34.927
flat angles P-C4'-P energy: -24.355
tors. eta vs tors. theta energy: -47.743
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -501.515565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.515565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.562007 (E_RNA)
where:
Base-Base interactions energy: -338.317
where: short stacking energy: -136.127
Base-Backbone interact. energy: 0.275
local terms energy: -165.519167
where:
bonds (distance) C4'-P energy: -36.197
bonds (distance) P-C4' energy: -33.744
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -19.308
tors. eta vs tors. theta energy: -42.903
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -510.073501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.073501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.413108 (E_RNA)
where:
Base-Base interactions energy: -347.670
where: short stacking energy: -146.050
Base-Backbone interact. energy: -0.261
local terms energy: -163.682386
where:
bonds (distance) C4'-P energy: -34.363
bonds (distance) P-C4' energy: -28.093
flat angles C4'-P-C4' energy: -34.582
flat angles P-C4'-P energy: -26.879
tors. eta vs tors. theta energy: -39.766
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -473.782569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.782569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.802065 (E_RNA)
where:
Base-Base interactions energy: -337.647
where: short stacking energy: -146.348
Base-Backbone interact. energy: -0.350
local terms energy: -138.804864
where:
bonds (distance) C4'-P energy: -21.113
bonds (distance) P-C4' energy: -25.368
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -39.838
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -460.419442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.419442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.513026 (E_RNA)
where:
Base-Base interactions energy: -300.907
where: short stacking energy: -116.655
Base-Backbone interact. energy: -0.816
local terms energy: -161.063434
where:
bonds (distance) C4'-P energy: -33.233
bonds (distance) P-C4' energy: -34.215
flat angles C4'-P-C4' energy: -33.245
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -34.590
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -343.272378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.272378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.226508 (E_RNA)
where:
Base-Base interactions energy: -217.670
where: short stacking energy: -104.598
Base-Backbone interact. energy: -0.261
local terms energy: -128.295473
where:
bonds (distance) C4'-P energy: -24.024
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -19.739
tors. eta vs tors. theta energy: -24.060
Dist. restrs. and SS energy: 2.954 (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: 9
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -330.014045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.014045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.588494 (E_RNA)
where:
Base-Base interactions energy: -201.273
where: short stacking energy: -90.531
Base-Backbone interact. energy: -1.085
local terms energy: -130.230364
where:
bonds (distance) C4'-P energy: -29.324
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -16.496
tors. eta vs tors. theta energy: -22.892
Dist. restrs. and SS energy: 2.574 (S_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: 417
Temperature: 1.350000
Total energy: -274.038523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.038523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.236933 (E_RNA)
where:
Base-Base interactions energy: -157.174
where: short stacking energy: -73.198
Base-Backbone interact. energy: 0.192
local terms energy: -119.254336
where:
bonds (distance) C4'-P energy: -32.229
bonds (distance) P-C4' energy: -27.105
flat angles C4'-P-C4' energy: -21.125
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -16.027
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -564.769917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.769917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.277382 (E_RNA)
where:
Base-Base interactions energy: -379.720
where: short stacking energy: -167.798
Base-Backbone interact. energy: -0.210
local terms energy: -186.347268
where:
bonds (distance) C4'-P energy: -26.729
bonds (distance) P-C4' energy: -41.658
flat angles C4'-P-C4' energy: -36.976
flat angles P-C4'-P energy: -30.332
tors. eta vs tors. theta energy: -50.653
Dist. restrs. and SS energy: 1.507 (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: 2
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -577.416019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.416019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.707553 (E_RNA)
where:
Base-Base interactions energy: -391.442
where: short stacking energy: -168.716
Base-Backbone interact. energy: 0.874
local terms energy: -188.138697
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -35.215
flat angles C4'-P-C4' energy: -41.632
flat angles P-C4'-P energy: -27.401
tors. eta vs tors. theta energy: -54.770
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -536.356938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.356938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.040792 (E_RNA)
where:
Base-Base interactions energy: -370.082
where: short stacking energy: -154.958
Base-Backbone interact. energy: -0.159
local terms energy: -168.799971
where:
bonds (distance) C4'-P energy: -29.523
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -34.298
flat angles P-C4'-P energy: -28.089
tors. eta vs tors. theta energy: -50.061
Dist. restrs. and SS energy: 2.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -520.971609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.971609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.930679 (E_RNA)
where:
Base-Base interactions energy: -353.114
where: short stacking energy: -151.940
Base-Backbone interact. energy: -0.206
local terms energy: -170.610539
where:
bonds (distance) C4'-P energy: -34.994
bonds (distance) P-C4' energy: -35.668
flat angles C4'-P-C4' energy: -37.394
flat angles P-C4'-P energy: -17.303
tors. eta vs tors. theta energy: -45.252
Dist. restrs. and SS energy: 2.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -472.643182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.643182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.333468 (E_RNA)
where:
Base-Base interactions energy: -312.106
where: short stacking energy: -127.355
Base-Backbone interact. energy: -1.010
local terms energy: -162.217264
where:
bonds (distance) C4'-P energy: -32.843
bonds (distance) P-C4' energy: -33.544
flat angles C4'-P-C4' energy: -33.499
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -40.280
Dist. restrs. and SS energy: 2.690 (S_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: 418
Temperature: 1.150000
Total energy: -489.694184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.694184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.181327 (E_RNA)
where:
Base-Base interactions energy: -338.550
where: short stacking energy: -144.173
Base-Backbone interact. energy: -0.936
local terms energy: -151.695295
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -24.387
flat angles C4'-P-C4' energy: -33.112
flat angles P-C4'-P energy: -21.255
tors. eta vs tors. theta energy: -48.857
Dist. restrs. and SS energy: 1.487 (S_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: 418
Temperature: 1.200000
Total energy: -461.765543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.765543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.027198 (E_RNA)
where:
Base-Base interactions energy: -319.742
where: short stacking energy: -135.086
Base-Backbone interact. energy: -1.785
local terms energy: -142.500787
where:
bonds (distance) C4'-P energy: -22.977
bonds (distance) P-C4' energy: -34.234
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -16.225
tors. eta vs tors. theta energy: -37.763
Dist. restrs. and SS energy: 2.262 (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: 7
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -355.673788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.673788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.834376 (E_RNA)
where:
Base-Base interactions energy: -227.887
where: short stacking energy: -109.521
Base-Backbone interact. energy: -0.598
local terms energy: -131.191392
where:
bonds (distance) C4'-P energy: -26.027
bonds (distance) P-C4' energy: -33.060
flat angles C4'-P-C4' energy: -27.040
flat angles P-C4'-P energy: -19.103
tors. eta vs tors. theta energy: -25.962
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -290.164269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.164269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.605723 (E_RNA)
where:
Base-Base interactions energy: -170.663
where: short stacking energy: -76.953
Base-Backbone interact. energy: -1.275
local terms energy: -120.444823
where:
bonds (distance) C4'-P energy: -22.012
bonds (distance) P-C4' energy: -32.410
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -16.064
tors. eta vs tors. theta energy: -18.530
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -268.383922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.383922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.850959 (E_RNA)
where:
Base-Base interactions energy: -174.154
where: short stacking energy: -80.136
Base-Backbone interact. energy: -0.252
local terms energy: -97.320687
where:
bonds (distance) C4'-P energy: -19.993
bonds (distance) P-C4' energy: -18.584
flat angles C4'-P-C4' energy: -31.174
flat angles P-C4'-P energy: -19.892
tors. eta vs tors. theta energy: -7.679
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -560.891117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.891117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.761877 (E_RNA)
where:
Base-Base interactions energy: -388.625
where: short stacking energy: -164.911
Base-Backbone interact. energy: -0.065
local terms energy: -174.071264
where:
bonds (distance) C4'-P energy: -31.376
bonds (distance) P-C4' energy: -37.387
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -53.798
Dist. restrs. and SS energy: 1.871 (S_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: 419
Temperature: 0.950000
Total energy: -577.603736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.603736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.597904 (E_RNA)
where:
Base-Base interactions energy: -396.736
where: short stacking energy: -179.763
Base-Backbone interact. energy: -0.016
local terms energy: -184.229913
where:
bonds (distance) C4'-P energy: -33.702
bonds (distance) P-C4' energy: -30.509
flat angles C4'-P-C4' energy: -41.684
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -57.212
Dist. restrs. and SS energy: 2.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -538.136543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.136543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.658093 (E_RNA)
where:
Base-Base interactions energy: -368.898
where: short stacking energy: -156.734
Base-Backbone interact. energy: -0.030
local terms energy: -170.730684
where:
bonds (distance) C4'-P energy: -24.622
bonds (distance) P-C4' energy: -27.029
flat angles C4'-P-C4' energy: -36.501
flat angles P-C4'-P energy: -29.880
tors. eta vs tors. theta energy: -52.698
Dist. restrs. and SS energy: 1.522 (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: 5
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -519.056028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.056028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.607749 (E_RNA)
where:
Base-Base interactions energy: -358.316
where: short stacking energy: -151.046
Base-Backbone interact. energy: -0.553
local terms energy: -162.147019
where:
bonds (distance) C4'-P energy: -24.100
bonds (distance) P-C4' energy: -39.359
flat angles C4'-P-C4' energy: -26.464
flat angles P-C4'-P energy: -23.313
tors. eta vs tors. theta energy: -48.910
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -437.141690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.141690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.386779 (E_RNA)
where:
Base-Base interactions energy: -288.480
where: short stacking energy: -127.953
Base-Backbone interact. energy: -0.564
local terms energy: -150.343271
where:
bonds (distance) C4'-P energy: -32.520
bonds (distance) P-C4' energy: -32.028
flat angles C4'-P-C4' energy: -35.734
flat angles P-C4'-P energy: -17.842
tors. eta vs tors. theta energy: -32.219
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -471.965647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.965647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.422473 (E_RNA)
where:
Base-Base interactions energy: -317.833
where: short stacking energy: -139.365
Base-Backbone interact. energy: -0.294
local terms energy: -155.295405
where:
bonds (distance) C4'-P energy: -32.430
bonds (distance) P-C4' energy: -35.506
flat angles C4'-P-C4' energy: -25.581
flat angles P-C4'-P energy: -15.833
tors. eta vs tors. theta energy: -45.946
Dist. restrs. and SS energy: 1.457 (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: 10
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -462.547401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.547401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.429753 (E_RNA)
where:
Base-Base interactions energy: -310.141
where: short stacking energy: -142.479
Base-Backbone interact. energy: -0.037
local terms energy: -154.129120
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -27.153
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -43.992
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -351.213417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.213417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.984093 (E_RNA)
where:
Base-Base interactions energy: -217.498
where: short stacking energy: -100.496
Base-Backbone interact. energy: -0.369
local terms energy: -135.116677
where:
bonds (distance) C4'-P energy: -25.236
bonds (distance) P-C4' energy: -37.309
flat angles C4'-P-C4' energy: -23.257
flat angles P-C4'-P energy: -23.776
tors. eta vs tors. theta energy: -25.540
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -283.740648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.740648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.696469 (E_RNA)
where:
Base-Base interactions energy: -161.030
where: short stacking energy: -74.678
Base-Backbone interact. energy: 0.160
local terms energy: -125.826283
where:
bonds (distance) C4'-P energy: -34.562
bonds (distance) P-C4' energy: -37.818
flat angles C4'-P-C4' energy: -27.211
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -11.700
Dist. restrs. and SS energy: 2.956 (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: 9
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -298.531002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.531002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.945726 (E_RNA)
where:
Base-Base interactions energy: -188.400
where: short stacking energy: -91.570
Base-Backbone interact. energy: 2.167
local terms energy: -115.052659
where:
bonds (distance) C4'-P energy: -30.245
bonds (distance) P-C4' energy: -33.503
flat angles C4'-P-C4' energy: -20.565
flat angles P-C4'-P energy: -14.990
tors. eta vs tors. theta energy: -15.749
Dist. restrs. and SS energy: 2.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -591.937697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.937697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.805995 (E_RNA)
where:
Base-Base interactions energy: -402.552
where: short stacking energy: -171.405
Base-Backbone interact. energy: -0.009
local terms energy: -192.254568
where:
bonds (distance) C4'-P energy: -36.250
bonds (distance) P-C4' energy: -36.706
flat angles C4'-P-C4' energy: -37.393
flat angles P-C4'-P energy: -27.160
tors. eta vs tors. theta energy: -54.745
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -551.816378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.816378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.174409 (E_RNA)
where:
Base-Base interactions energy: -381.580
where: short stacking energy: -163.229
Base-Backbone interact. energy: -0.590
local terms energy: -172.005073
where:
bonds (distance) C4'-P energy: -31.861
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -32.162
flat angles P-C4'-P energy: -25.492
tors. eta vs tors. theta energy: -51.998
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -519.937610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.937610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.124990 (E_RNA)
where:
Base-Base interactions energy: -349.862
where: short stacking energy: -150.588
Base-Backbone interact. energy: -0.986
local terms energy: -172.878111
where:
bonds (distance) C4'-P energy: -38.499
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -25.666
tors. eta vs tors. theta energy: -51.344
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -514.355192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.355192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.313308 (E_RNA)
where:
Base-Base interactions energy: -357.260
where: short stacking energy: -158.124
Base-Backbone interact. energy: -0.860
local terms energy: -159.192972
where:
bonds (distance) C4'-P energy: -25.250
bonds (distance) P-C4' energy: -32.880
flat angles C4'-P-C4' energy: -34.836
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: -46.368
Dist. restrs. and SS energy: 2.958 (S_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: 420
Temperature: 1.100000
Total energy: -492.604167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.604167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.665852 (E_RNA)
where:
Base-Base interactions energy: -338.930
where: short stacking energy: -147.949
Base-Backbone interact. energy: -0.066
local terms energy: -158.670194
where:
bonds (distance) C4'-P energy: -28.173
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -36.676
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -42.916
Dist. restrs. and SS energy: 5.062 (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: 8
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -432.351937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.351937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.893128 (E_RNA)
where:
Base-Base interactions energy: -295.285
where: short stacking energy: -116.686
Base-Backbone interact. energy: -1.361
local terms energy: -141.297542
where:
bonds (distance) C4'-P energy: -31.797
bonds (distance) P-C4' energy: -33.076
flat angles C4'-P-C4' energy: -23.602
flat angles P-C4'-P energy: -17.251
tors. eta vs tors. theta energy: -35.571
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.050 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -466.936616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.936616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.354163 (E_RNA)
where:
Base-Base interactions energy: -312.132
where: short stacking energy: -138.704
Base-Backbone interact. energy: 0.551
local terms energy: -158.772920
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -31.219
tors. eta vs tors. theta energy: -40.137
Dist. restrs. and SS energy: 3.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -356.240030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.240030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.614122 (E_RNA)
where:
Base-Base interactions energy: -227.954
where: short stacking energy: -104.739
Base-Backbone interact. energy: -0.710
local terms energy: -129.949814
where:
bonds (distance) C4'-P energy: -34.959
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -30.340
flat angles P-C4'-P energy: -19.371
tors. eta vs tors. theta energy: -25.485
Dist. restrs. and SS energy: 2.374 (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: 6
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -280.945819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.945819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.419595 (E_RNA)
where:
Base-Base interactions energy: -171.020
where: short stacking energy: -83.653
Base-Backbone interact. energy: 3.302
local terms energy: -114.701629
where:
bonds (distance) C4'-P energy: -33.750
bonds (distance) P-C4' energy: -24.084
flat angles C4'-P-C4' energy: -29.184
flat angles P-C4'-P energy: -18.845
tors. eta vs tors. theta energy: -8.838
Dist. restrs. and SS energy: 1.474 (S_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: 420
Temperature: 1.350000
Total energy: -287.861529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.861529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.345706 (E_RNA)
where:
Base-Base interactions energy: -174.353
where: short stacking energy: -77.921
Base-Backbone interact. energy: 2.067
local terms energy: -119.059068
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -33.569
flat angles C4'-P-C4' energy: -24.979
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -12.219
Dist. restrs. and SS energy: 3.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -594.376068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.376068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.746488 (E_RNA)
where:
Base-Base interactions energy: -393.112
where: short stacking energy: -181.609
Base-Backbone interact. energy: -0.064
local terms energy: -203.256537
where:
bonds (distance) C4'-P energy: -33.716
bonds (distance) P-C4' energy: -40.555
flat angles C4'-P-C4' energy: -39.765
flat angles P-C4'-P energy: -29.794
tors. eta vs tors. theta energy: -59.426
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -554.689650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.689650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.157194 (E_RNA)
where:
Base-Base interactions energy: -380.474
where: short stacking energy: -163.715
Base-Backbone interact. energy: -0.105
local terms energy: -176.578121
where:
bonds (distance) C4'-P energy: -29.792
bonds (distance) P-C4' energy: -33.771
flat angles C4'-P-C4' energy: -35.003
flat angles P-C4'-P energy: -27.040
tors. eta vs tors. theta energy: -50.972
Dist. restrs. and SS energy: 2.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -527.784718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.784718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.925549 (E_RNA)
where:
Base-Base interactions energy: -356.060
where: short stacking energy: -162.089
Base-Backbone interact. energy: 0.918
local terms energy: -176.360364
where:
bonds (distance) C4'-P energy: -34.039
bonds (distance) P-C4' energy: -31.695
flat angles C4'-P-C4' energy: -37.754
flat angles P-C4'-P energy: -24.119
tors. eta vs tors. theta energy: -48.753
Dist. restrs. and SS energy: 3.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -519.154815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.154815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.171641 (E_RNA)
where:
Base-Base interactions energy: -353.959
where: short stacking energy: -155.299
Base-Backbone interact. energy: -0.609
local terms energy: -166.603168
where:
bonds (distance) C4'-P energy: -33.662
bonds (distance) P-C4' energy: -22.095
flat angles C4'-P-C4' energy: -34.039
flat angles P-C4'-P energy: -27.657
tors. eta vs tors. theta energy: -49.151
Dist. restrs. and SS energy: 2.017 (S_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: 421
Temperature: 1.100000
Total energy: -483.226159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.226159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.509942 (E_RNA)
where:
Base-Base interactions energy: -323.962
where: short stacking energy: -146.579
Base-Backbone interact. energy: -0.268
local terms energy: -161.280797
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -26.114
flat angles C4'-P-C4' energy: -38.100
flat angles P-C4'-P energy: -20.622
tors. eta vs tors. theta energy: -48.082
Dist. restrs. and SS energy: 2.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -488.868396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.868396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.748561 (E_RNA)
where:
Base-Base interactions energy: -332.046
where: short stacking energy: -138.100
Base-Backbone interact. energy: -0.737
local terms energy: -157.965328
where:
bonds (distance) C4'-P energy: -29.477
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -28.522
flat angles P-C4'-P energy: -26.657
tors. eta vs tors. theta energy: -45.541
Dist. restrs. and SS energy: 1.880 (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: 8
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -433.230305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.230305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.264322 (E_RNA)
where:
Base-Base interactions energy: -292.445
where: short stacking energy: -119.685
Base-Backbone interact. energy: -0.675
local terms energy: -144.145055
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -32.581
flat angles C4'-P-C4' energy: -38.375
flat angles P-C4'-P energy: -17.376
tors. eta vs tors. theta energy: -32.901
Dist. restrs. and SS energy: 4.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -316.001491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.001491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.971926 (E_RNA)
where:
Base-Base interactions energy: -200.530
where: short stacking energy: -88.969
Base-Backbone interact. energy: 1.530
local terms energy: -119.207760
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -32.040
flat angles C4'-P-C4' energy: -27.461
flat angles P-C4'-P energy: -15.074
tors. eta vs tors. theta energy: -17.109
Dist. restrs. and SS energy: 1.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -342.457300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.457300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.714519 (E_RNA)
where:
Base-Base interactions energy: -211.834
where: short stacking energy: -102.793
Base-Backbone interact. energy: -0.872
local terms energy: -131.009474
where:
bonds (distance) C4'-P energy: -33.380
bonds (distance) P-C4' energy: -29.303
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -12.551
tors. eta vs tors. theta energy: -25.606
Dist. restrs. and SS energy: 1.257 (S_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: 421
Temperature: 1.350000
Total energy: -285.377523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.377523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.549586 (E_RNA)
where:
Base-Base interactions energy: -171.129
where: short stacking energy: -91.647
Base-Backbone interact. energy: 0.943
local terms energy: -124.363648
where:
bonds (distance) C4'-P energy: -24.468
bonds (distance) P-C4' energy: -32.185
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -14.571
tors. eta vs tors. theta energy: -22.950
Dist. restrs. and SS energy: 9.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -583.673139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.673139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.765321 (E_RNA)
where:
Base-Base interactions energy: -397.896
where: short stacking energy: -182.595
Base-Backbone interact. energy: -0.641
local terms energy: -188.109710
where:
bonds (distance) C4'-P energy: -32.322
bonds (distance) P-C4' energy: -32.854
flat angles C4'-P-C4' energy: -39.961
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -56.571
Dist. restrs. and SS energy: 2.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -562.015002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.015002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.346383 (E_RNA)
where:
Base-Base interactions energy: -384.712
where: short stacking energy: -171.043
Base-Backbone interact. energy: -0.764
local terms energy: -179.870839
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -35.624
flat angles C4'-P-C4' energy: -38.854
flat angles P-C4'-P energy: -27.371
tors. eta vs tors. theta energy: -48.731
Dist. restrs. and SS energy: 3.331 (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: 5
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -524.446232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.446232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.832951 (E_RNA)
where:
Base-Base interactions energy: -358.919
where: short stacking energy: -154.698
Base-Backbone interact. energy: -0.278
local terms energy: -166.728631
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -31.312
flat angles C4'-P-C4' energy: -38.787
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -51.406
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -540.443724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.443724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.358498 (E_RNA)
where:
Base-Base interactions energy: -362.049
where: short stacking energy: -162.333
Base-Backbone interact. energy: -0.093
local terms energy: -180.215936
where:
bonds (distance) C4'-P energy: -32.358
bonds (distance) P-C4' energy: -33.833
flat angles C4'-P-C4' energy: -38.787
flat angles P-C4'-P energy: -30.043
tors. eta vs tors. theta energy: -45.195
Dist. restrs. and SS energy: 1.915 (S_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: 422
Temperature: 1.100000
Total energy: -491.731159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.731159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.966670 (E_RNA)
where:
Base-Base interactions energy: -345.171
where: short stacking energy: -142.074
Base-Backbone interact. energy: 0.000
local terms energy: -150.326182
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -27.569
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -26.238
tors. eta vs tors. theta energy: -36.909
Dist. restrs. and SS energy: 3.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -485.465701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.465701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.207634 (E_RNA)
where:
Base-Base interactions energy: -323.635
where: short stacking energy: -144.312
Base-Backbone interact. energy: -0.014
local terms energy: -163.558305
where:
bonds (distance) C4'-P energy: -31.218
bonds (distance) P-C4' energy: -36.519
flat angles C4'-P-C4' energy: -34.009
flat angles P-C4'-P energy: -18.584
tors. eta vs tors. theta energy: -43.229
Dist. restrs. and SS energy: 1.742 (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: 8
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -441.973075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.973075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.740653 (E_RNA)
where:
Base-Base interactions energy: -290.387
where: short stacking energy: -123.997
Base-Backbone interact. energy: 1.294
local terms energy: -154.647068
where:
bonds (distance) C4'-P energy: -25.901
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -37.819
flat angles P-C4'-P energy: -22.156
tors. eta vs tors. theta energy: -39.167
Dist. restrs. and SS energy: 1.768 (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: 6
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -306.093388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.093388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.209900 (E_RNA)
where:
Base-Base interactions energy: -206.510
where: short stacking energy: -95.531
Base-Backbone interact. energy: 0.095
local terms energy: -102.795765
where:
bonds (distance) C4'-P energy: -18.346
bonds (distance) P-C4' energy: -19.868
flat angles C4'-P-C4' energy: -28.138
flat angles P-C4'-P energy: -18.934
tors. eta vs tors. theta energy: -17.510
Dist. restrs. and SS energy: 3.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -344.926965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.926965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.283160 (E_RNA)
where:
Base-Base interactions energy: -212.052
where: short stacking energy: -92.239
Base-Backbone interact. energy: -0.561
local terms energy: -134.669493
where:
bonds (distance) C4'-P energy: -31.782
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -17.269
tors. eta vs tors. theta energy: -23.255
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -336.899851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.899851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.163036 (E_RNA)
where:
Base-Base interactions energy: -191.739
where: short stacking energy: -85.219
Base-Backbone interact. energy: -0.320
local terms energy: -147.104761
where:
bonds (distance) C4'-P energy: -36.851
bonds (distance) P-C4' energy: -31.339
flat angles C4'-P-C4' energy: -21.378
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -33.017
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -588.729107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.729107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.137855 (E_RNA)
where:
Base-Base interactions energy: -407.556
where: short stacking energy: -178.295
Base-Backbone interact. energy: 0.499
local terms energy: -184.080768
where:
bonds (distance) C4'-P energy: -36.669
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -37.773
flat angles P-C4'-P energy: -28.427
tors. eta vs tors. theta energy: -55.360
Dist. restrs. and SS energy: 2.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -540.973194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.973194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.723017 (E_RNA)
where:
Base-Base interactions energy: -362.832
where: short stacking energy: -167.043
Base-Backbone interact. energy: -0.854
local terms energy: -180.248295
where:
bonds (distance) C4'-P energy: -33.102
bonds (distance) P-C4' energy: -35.489
flat angles C4'-P-C4' energy: -41.806
flat angles P-C4'-P energy: -15.454
tors. eta vs tors. theta energy: -54.397
Dist. restrs. and SS energy: 2.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -547.351602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.351602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.437785 (E_RNA)
where:
Base-Base interactions energy: -373.143
where: short stacking energy: -163.088
Base-Backbone interact. energy: -0.643
local terms energy: -176.652314
where:
bonds (distance) C4'-P energy: -32.638
bonds (distance) P-C4' energy: -31.899
flat angles C4'-P-C4' energy: -41.347
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -47.430
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: 4, replica: 10
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -496.826144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.826144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.656999 (E_RNA)
where:
Base-Base interactions energy: -319.542
where: short stacking energy: -145.369
Base-Backbone interact. energy: -1.225
local terms energy: -178.332537
where:
bonds (distance) C4'-P energy: -35.590
bonds (distance) P-C4' energy: -41.913
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -23.731
tors. eta vs tors. theta energy: -44.998
Dist. restrs. and SS energy: 1.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -512.856190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.856190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.013348 (E_RNA)
where:
Base-Base interactions energy: -353.951
where: short stacking energy: -160.308
Base-Backbone interact. energy: -0.092
local terms energy: -159.969664
where:
bonds (distance) C4'-P energy: -21.442
bonds (distance) P-C4' energy: -34.803
flat angles C4'-P-C4' energy: -28.876
flat angles P-C4'-P energy: -24.998
tors. eta vs tors. theta energy: -49.850
Dist. restrs. and SS energy: 1.157 (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: 3
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -492.928011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.928011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.398347 (E_RNA)
where:
Base-Base interactions energy: -345.800
where: short stacking energy: -153.412
Base-Backbone interact. energy: 0.241
local terms energy: -150.839646
where:
bonds (distance) C4'-P energy: -29.056
bonds (distance) P-C4' energy: -31.850
flat angles C4'-P-C4' energy: -28.318
flat angles P-C4'-P energy: -17.531
tors. eta vs tors. theta energy: -44.085
Dist. restrs. and SS energy: 3.470 (S_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: 423
Temperature: 1.200000
Total energy: -457.605475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.605475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.665971 (E_RNA)
where:
Base-Base interactions energy: -315.803
where: short stacking energy: -145.284
Base-Backbone interact. energy: -0.574
local terms energy: -143.694067
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -40.713
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -302.209425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.209425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.729044 (E_RNA)
where:
Base-Base interactions energy: -187.053
where: short stacking energy: -80.522
Base-Backbone interact. energy: -0.459
local terms energy: -117.217587
where:
bonds (distance) C4'-P energy: -31.181
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -30.787
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -15.472
Dist. restrs. and SS energy: 2.520 (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: 6
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -291.881150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.881150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.270484 (E_RNA)
where:
Base-Base interactions energy: -174.926
where: short stacking energy: -97.492
Base-Backbone interact. energy: -0.257
local terms energy: -119.088024
where:
bonds (distance) C4'-P energy: -21.127
bonds (distance) P-C4' energy: -33.226
flat angles C4'-P-C4' energy: -24.230
flat angles P-C4'-P energy: -21.085
tors. eta vs tors. theta energy: -19.420
Dist. restrs. and SS energy: 2.389 (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: 7
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -339.979478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.979478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.482842 (E_RNA)
where:
Base-Base interactions energy: -219.242
where: short stacking energy: -97.016
Base-Backbone interact. energy: -0.669
local terms energy: -123.572351
where:
bonds (distance) C4'-P energy: -24.631
bonds (distance) P-C4' energy: -28.827
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -15.082
tors. eta vs tors. theta energy: -23.763
Dist. restrs. and SS energy: 3.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -582.059102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.059102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.602263 (E_RNA)
where:
Base-Base interactions energy: -396.834
where: short stacking energy: -175.612
Base-Backbone interact. energy: -0.017
local terms energy: -187.750904
where:
bonds (distance) C4'-P energy: -31.249
bonds (distance) P-C4' energy: -35.782
flat angles C4'-P-C4' energy: -37.596
flat angles P-C4'-P energy: -29.620
tors. eta vs tors. theta energy: -53.504
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -558.638568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.638568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.914168 (E_RNA)
where:
Base-Base interactions energy: -376.884
where: short stacking energy: -169.949
Base-Backbone interact. energy: -1.443
local terms energy: -182.587225
where:
bonds (distance) C4'-P energy: -31.950
bonds (distance) P-C4' energy: -31.258
flat angles C4'-P-C4' energy: -38.338
flat angles P-C4'-P energy: -27.029
tors. eta vs tors. theta energy: -54.012
Dist. restrs. and SS energy: 2.276 (S_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: 424
Temperature: 1.000000
Total energy: -535.495988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.495988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.913072 (E_RNA)
where:
Base-Base interactions energy: -355.594
where: short stacking energy: -152.941
Base-Backbone interact. energy: -0.102
local terms energy: -182.217584
where:
bonds (distance) C4'-P energy: -36.192
bonds (distance) P-C4' energy: -34.652
flat angles C4'-P-C4' energy: -35.027
flat angles P-C4'-P energy: -28.569
tors. eta vs tors. theta energy: -47.777
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -511.881035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.881035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.906822 (E_RNA)
where:
Base-Base interactions energy: -343.057
where: short stacking energy: -153.541
Base-Backbone interact. energy: -0.127
local terms energy: -171.722943
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -34.789
flat angles C4'-P-C4' energy: -38.204
flat angles P-C4'-P energy: -19.976
tors. eta vs tors. theta energy: -48.172
Dist. restrs. and SS energy: 3.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -502.852164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.852164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.829658 (E_RNA)
where:
Base-Base interactions energy: -329.420
where: short stacking energy: -147.470
Base-Backbone interact. energy: -0.229
local terms energy: -175.179885
where:
bonds (distance) C4'-P energy: -31.664
bonds (distance) P-C4' energy: -34.501
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -25.709
tors. eta vs tors. theta energy: -50.396
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -451.792050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.792050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.446103 (E_RNA)
where:
Base-Base interactions energy: -297.536
where: short stacking energy: -134.983
Base-Backbone interact. energy: -0.462
local terms energy: -156.448057
where:
bonds (distance) C4'-P energy: -26.826
bonds (distance) P-C4' energy: -35.851
flat angles C4'-P-C4' energy: -32.915
flat angles P-C4'-P energy: -17.034
tors. eta vs tors. theta energy: -43.822
Dist. restrs. and SS energy: 2.654 (S_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: 424
Temperature: 1.200000
Total energy: -415.716900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.716900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.176475 (E_RNA)
where:
Base-Base interactions energy: -270.003
where: short stacking energy: -123.625
Base-Backbone interact. energy: 0.485
local terms energy: -151.317540
where:
bonds (distance) C4'-P energy: -33.514
bonds (distance) P-C4' energy: -26.927
flat angles C4'-P-C4' energy: -26.915
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -38.260
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.658 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -329.284378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.284378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.120386 (E_RNA)
where:
Base-Base interactions energy: -209.619
where: short stacking energy: -107.040
Base-Backbone interact. energy: 0.518
local terms energy: -123.019045
where:
bonds (distance) C4'-P energy: -22.326
bonds (distance) P-C4' energy: -31.169
flat angles C4'-P-C4' energy: -28.013
flat angles P-C4'-P energy: -15.099
tors. eta vs tors. theta energy: -26.412
Dist. restrs. and SS energy: 2.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -324.142273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.142273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.537168 (E_RNA)
where:
Base-Base interactions energy: -184.420
where: short stacking energy: -81.617
Base-Backbone interact. energy: -0.916
local terms energy: -141.200911
where:
bonds (distance) C4'-P energy: -34.345
bonds (distance) P-C4' energy: -35.208
flat angles C4'-P-C4' energy: -30.459
flat angles P-C4'-P energy: -13.931
tors. eta vs tors. theta energy: -27.258
Dist. restrs. and SS energy: 2.395 (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: 6
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -256.314871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.314871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.134840 (E_RNA)
where:
Base-Base interactions energy: -140.877
where: short stacking energy: -67.404
Base-Backbone interact. energy: -0.301
local terms energy: -117.956258
where:
bonds (distance) C4'-P energy: -30.787
bonds (distance) P-C4' energy: -30.245
flat angles C4'-P-C4' energy: -24.266
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -13.668
Dist. restrs. and SS energy: 2.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -591.358790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.358790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.940425 (E_RNA)
where:
Base-Base interactions energy: -400.833
where: short stacking energy: -177.518
Base-Backbone interact. energy: -0.029
local terms energy: -193.078361
where:
bonds (distance) C4'-P energy: -32.872
bonds (distance) P-C4' energy: -35.834
flat angles C4'-P-C4' energy: -41.007
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -59.635
Dist. restrs. and SS energy: 2.582 (S_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: 425
Temperature: 0.950000
Total energy: -540.611872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.611872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.801913 (E_RNA)
where:
Base-Base interactions energy: -383.026
where: short stacking energy: -168.638
Base-Backbone interact. energy: -0.134
local terms energy: -159.641817
where:
bonds (distance) C4'-P energy: -32.383
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -31.264
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -47.968
Dist. restrs. and SS energy: 2.190 (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: 5
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -523.385142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.385142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.339421 (E_RNA)
where:
Base-Base interactions energy: -368.443
where: short stacking energy: -155.338
Base-Backbone interact. energy: 0.412
local terms energy: -157.308925
where:
bonds (distance) C4'-P energy: -23.917
bonds (distance) P-C4' energy: -33.478
flat angles C4'-P-C4' energy: -31.264
flat angles P-C4'-P energy: -19.467
tors. eta vs tors. theta energy: -49.183
Dist. restrs. and SS energy: 1.954 (S_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: 425
Temperature: 1.050000
Total energy: -509.795711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.795711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.388409 (E_RNA)
where:
Base-Base interactions energy: -349.599
where: short stacking energy: -156.853
Base-Backbone interact. energy: -0.125
local terms energy: -162.664231
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -24.095
flat angles C4'-P-C4' energy: -37.415
flat angles P-C4'-P energy: -25.524
tors. eta vs tors. theta energy: -47.762
Dist. restrs. and SS energy: 2.593 (S_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: 425
Temperature: 1.100000
Total energy: -498.443931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.443931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.540617 (E_RNA)
where:
Base-Base interactions energy: -331.186
where: short stacking energy: -140.512
Base-Backbone interact. energy: -0.707
local terms energy: -169.647613
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -33.976
flat angles C4'-P-C4' energy: -39.832
flat angles P-C4'-P energy: -28.498
tors. eta vs tors. theta energy: -41.616
Dist. restrs. and SS energy: 3.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -464.225154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.225154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.375316 (E_RNA)
where:
Base-Base interactions energy: -310.243
where: short stacking energy: -139.623
Base-Backbone interact. energy: -0.147
local terms energy: -156.985519
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -28.165
flat angles C4'-P-C4' energy: -37.149
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -44.610
Dist. restrs. and SS energy: 3.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -416.299169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.299169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.751530 (E_RNA)
where:
Base-Base interactions energy: -255.996
where: short stacking energy: -125.755
Base-Backbone interact. energy: -0.099
local terms energy: -162.656504
where:
bonds (distance) C4'-P energy: -32.965
bonds (distance) P-C4' energy: -32.333
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -41.019
Dist. restrs. and SS energy: 2.452 (S_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: -360.874680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.874680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.625172 (E_RNA)
where:
Base-Base interactions energy: -234.665
where: short stacking energy: -114.643
Base-Backbone interact. energy: -0.834
local terms energy: -127.126212
where:
bonds (distance) C4'-P energy: -22.378
bonds (distance) P-C4' energy: -34.910
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -26.635
Dist. restrs. and SS energy: 1.750 (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: 7
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -325.565994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.565994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.648140 (E_RNA)
where:
Base-Base interactions energy: -208.831
where: short stacking energy: -84.307
Base-Backbone interact. energy: -0.583
local terms energy: -119.234710
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -25.330
flat angles C4'-P-C4' energy: -25.236
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -22.774
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -236.936062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.936062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.354816 (E_RNA)
where:
Base-Base interactions energy: -143.488
where: short stacking energy: -66.401
Base-Backbone interact. energy: 1.054
local terms energy: -99.178578
where:
bonds (distance) C4'-P energy: -29.229
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -26.250
flat angles P-C4'-P energy: -9.125
tors. eta vs tors. theta energy: -8.689
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -593.677593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.677593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.425787 (E_RNA)
where:
Base-Base interactions energy: -406.825
where: short stacking energy: -184.445
Base-Backbone interact. energy: -0.038
local terms energy: -189.144144
where:
bonds (distance) C4'-P energy: -31.029
bonds (distance) P-C4' energy: -41.035
flat angles C4'-P-C4' energy: -34.560
flat angles P-C4'-P energy: -24.160
tors. eta vs tors. theta energy: -58.361
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -547.631181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.631181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.995229 (E_RNA)
where:
Base-Base interactions energy: -374.441
where: short stacking energy: -166.209
Base-Backbone interact. energy: -0.090
local terms energy: -174.463670
where:
bonds (distance) C4'-P energy: -35.791
bonds (distance) P-C4' energy: -30.629
flat angles C4'-P-C4' energy: -34.916
flat angles P-C4'-P energy: -21.681
tors. eta vs tors. theta energy: -51.446
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -526.874608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.874608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.020176 (E_RNA)
where:
Base-Base interactions energy: -352.041
where: short stacking energy: -152.338
Base-Backbone interact. energy: 1.153
local terms energy: -178.131664
where:
bonds (distance) C4'-P energy: -31.879
bonds (distance) P-C4' energy: -33.216
flat angles C4'-P-C4' energy: -39.562
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -49.029
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -521.486850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.486850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.813642 (E_RNA)
where:
Base-Base interactions energy: -355.979
where: short stacking energy: -159.627
Base-Backbone interact. energy: 1.159
local terms energy: -168.993261
where:
bonds (distance) C4'-P energy: -31.833
bonds (distance) P-C4' energy: -36.180
flat angles C4'-P-C4' energy: -28.848
flat angles P-C4'-P energy: -24.712
tors. eta vs tors. theta energy: -47.421
Dist. restrs. and SS energy: 2.327 (S_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: 426
Temperature: 1.100000
Total energy: -482.414085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.414085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.215922 (E_RNA)
where:
Base-Base interactions energy: -335.281
where: short stacking energy: -143.376
Base-Backbone interact. energy: 0.037
local terms energy: -150.972421
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -22.975
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -23.541
tors. eta vs tors. theta energy: -41.695
Dist. restrs. and SS energy: 3.802 (S_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: 426
Temperature: 1.150000
Total energy: -497.657868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.657868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.227602 (E_RNA)
where:
Base-Base interactions energy: -344.184
where: short stacking energy: -153.904
Base-Backbone interact. energy: -0.268
local terms energy: -154.775044
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -28.858
flat angles C4'-P-C4' energy: -27.746
flat angles P-C4'-P energy: -17.555
tors. eta vs tors. theta energy: -51.889
Dist. restrs. and SS energy: 1.570 (S_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: 426
Temperature: 1.200000
Total energy: -427.388236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.388236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.018129 (E_RNA)
where:
Base-Base interactions energy: -275.317
where: short stacking energy: -136.069
Base-Backbone interact. energy: -0.350
local terms energy: -153.350995
where:
bonds (distance) C4'-P energy: -23.488
bonds (distance) P-C4' energy: -25.407
flat angles C4'-P-C4' energy: -35.497
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -42.557
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -386.642083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.642083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.496635 (E_RNA)
where:
Base-Base interactions energy: -249.081
where: short stacking energy: -107.804
Base-Backbone interact. energy: -0.303
local terms energy: -139.112043
where:
bonds (distance) C4'-P energy: -32.665
bonds (distance) P-C4' energy: -28.010
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -18.921
tors. eta vs tors. theta energy: -29.954
Dist. restrs. and SS energy: 1.855 (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: 7
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -309.432049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.432049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.635652 (E_RNA)
where:
Base-Base interactions energy: -195.564
where: short stacking energy: -93.529
Base-Backbone interact. energy: -0.467
local terms energy: -115.605434
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -8.021
tors. eta vs tors. theta energy: -22.973
Dist. restrs. and SS energy: 2.204 (S_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: 426
Temperature: 1.350000
Total energy: -238.866041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.866041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.953679 (E_RNA)
where:
Base-Base interactions energy: -119.290
where: short stacking energy: -52.071
Base-Backbone interact. energy: 0.584
local terms energy: -122.247704
where:
bonds (distance) C4'-P energy: -35.986
bonds (distance) P-C4' energy: -33.728
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -13.060
tors. eta vs tors. theta energy: -5.436
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -587.353386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.353386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.340233 (E_RNA)
where:
Base-Base interactions energy: -393.798
where: short stacking energy: -184.617
Base-Backbone interact. energy: -0.306
local terms energy: -195.236308
where:
bonds (distance) C4'-P energy: -30.586
bonds (distance) P-C4' energy: -33.638
flat angles C4'-P-C4' energy: -41.235
flat angles P-C4'-P energy: -30.353
tors. eta vs tors. theta energy: -59.424
Dist. restrs. and SS energy: 1.987 (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: 4
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -544.174323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.174323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.326465 (E_RNA)
where:
Base-Base interactions energy: -380.226
where: short stacking energy: -163.178
Base-Backbone interact. energy: -0.110
local terms energy: -165.990419
where:
bonds (distance) C4'-P energy: -30.923
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -34.297
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -49.844
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -525.364607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.364607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.130945 (E_RNA)
where:
Base-Base interactions energy: -350.475
where: short stacking energy: -147.879
Base-Backbone interact. energy: -0.079
local terms energy: -176.576564
where:
bonds (distance) C4'-P energy: -38.825
bonds (distance) P-C4' energy: -32.061
flat angles C4'-P-C4' energy: -35.221
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -47.315
Dist. restrs. and SS energy: 1.766 (S_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: 427
Temperature: 1.050000
Total energy: -493.238687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.238687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.600835 (E_RNA)
where:
Base-Base interactions energy: -335.216
where: short stacking energy: -151.032
Base-Backbone interact. energy: -0.190
local terms energy: -161.193986
where:
bonds (distance) C4'-P energy: -25.752
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -37.666
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -45.507
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -506.990082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.990082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.126753 (E_RNA)
where:
Base-Base interactions energy: -333.697
where: short stacking energy: -141.614
Base-Backbone interact. energy: -0.487
local terms energy: -174.943018
where:
bonds (distance) C4'-P energy: -30.824
bonds (distance) P-C4' energy: -36.559
flat angles C4'-P-C4' energy: -37.436
flat angles P-C4'-P energy: -21.227
tors. eta vs tors. theta energy: -48.898
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -458.824560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.824560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.905783 (E_RNA)
where:
Base-Base interactions energy: -320.478
where: short stacking energy: -130.498
Base-Backbone interact. energy: -0.550
local terms energy: -139.877792
where:
bonds (distance) C4'-P energy: -31.950
bonds (distance) P-C4' energy: -17.808
flat angles C4'-P-C4' energy: -37.981
flat angles P-C4'-P energy: -14.008
tors. eta vs tors. theta energy: -38.131
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -421.511903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.511903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.606398 (E_RNA)
where:
Base-Base interactions energy: -297.577
where: short stacking energy: -123.600
Base-Backbone interact. energy: -0.691
local terms energy: -126.338572
where:
bonds (distance) C4'-P energy: -23.003
bonds (distance) P-C4' energy: -21.512
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -17.118
tors. eta vs tors. theta energy: -35.120
Dist. restrs. and SS energy: 3.094 (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: 427
Temperature: 1.250000
Total energy: -390.844580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.844580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.472912 (E_RNA)
where:
Base-Base interactions energy: -259.535
where: short stacking energy: -113.420
Base-Backbone interact. energy: -0.209
local terms energy: -132.728894
where:
bonds (distance) C4'-P energy: -22.984
bonds (distance) P-C4' energy: -29.700
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -18.294
tors. eta vs tors. theta energy: -30.851
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -270.775712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.775712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.356731 (E_RNA)
where:
Base-Base interactions energy: -153.011
where: short stacking energy: -75.102
Base-Backbone interact. energy: -0.270
local terms energy: -119.075688
where:
bonds (distance) C4'-P energy: -30.384
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -17.502
tors. eta vs tors. theta energy: -11.558
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -238.065075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.065075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.968547 (E_RNA)
where:
Base-Base interactions energy: -126.775
where: short stacking energy: -60.412
Base-Backbone interact. energy: 1.717
local terms energy: -114.909847
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -22.188
flat angles C4'-P-C4' energy: -26.317
flat angles P-C4'-P energy: -22.976
tors. eta vs tors. theta energy: -11.760
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -574.407427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.407427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.403864 (E_RNA)
where:
Base-Base interactions energy: -398.598
where: short stacking energy: -177.631
Base-Backbone interact. energy: -0.239
local terms energy: -177.956494
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -25.358
flat angles C4'-P-C4' energy: -38.871
flat angles P-C4'-P energy: -25.836
tors. eta vs tors. theta energy: -60.866
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -559.452358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.452358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.923025 (E_RNA)
where:
Base-Base interactions energy: -393.247
where: short stacking energy: -174.204
Base-Backbone interact. energy: -0.089
local terms energy: -168.586915
where:
bonds (distance) C4'-P energy: -22.164
bonds (distance) P-C4' energy: -34.077
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -23.566
tors. eta vs tors. theta energy: -55.047
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -534.942189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.942189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.263737 (E_RNA)
where:
Base-Base interactions energy: -361.975
where: short stacking energy: -143.610
Base-Backbone interact. energy: 0.190
local terms energy: -176.478584
where:
bonds (distance) C4'-P energy: -31.453
bonds (distance) P-C4' energy: -41.658
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -26.240
tors. eta vs tors. theta energy: -44.052
Dist. restrs. and SS energy: 3.322 (S_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: 428
Temperature: 1.050000
Total energy: -520.937683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.937683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.228149 (E_RNA)
where:
Base-Base interactions energy: -349.507
where: short stacking energy: -146.153
Base-Backbone interact. energy: -0.558
local terms energy: -174.163411
where:
bonds (distance) C4'-P energy: -33.322
bonds (distance) P-C4' energy: -36.755
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -24.117
tors. eta vs tors. theta energy: -47.361
Dist. restrs. and SS energy: 3.290 (S_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: 428
Temperature: 1.100000
Total energy: -457.346110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.346110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.728542 (E_RNA)
where:
Base-Base interactions energy: -294.505
where: short stacking energy: -125.317
Base-Backbone interact. energy: 0.623
local terms energy: -165.847025
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -34.969
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -43.602
Dist. restrs. and SS energy: 2.382 (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: 5
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -477.192968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.192968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.413886 (E_RNA)
where:
Base-Base interactions energy: -338.146
where: short stacking energy: -153.692
Base-Backbone interact. energy: -0.337
local terms energy: -140.931173
where:
bonds (distance) C4'-P energy: -20.854
bonds (distance) P-C4' energy: -31.420
flat angles C4'-P-C4' energy: -29.005
flat angles P-C4'-P energy: -12.193
tors. eta vs tors. theta energy: -47.460
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -383.600149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.600149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.794553 (E_RNA)
where:
Base-Base interactions energy: -255.785
where: short stacking energy: -116.698
Base-Backbone interact. energy: -0.448
local terms energy: -129.561595
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -25.208
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -21.004
tors. eta vs tors. theta energy: -27.978
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -433.083324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.083324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.443799 (E_RNA)
where:
Base-Base interactions energy: -285.075
where: short stacking energy: -125.931
Base-Backbone interact. energy: -1.347
local terms energy: -149.021714
where:
bonds (distance) C4'-P energy: -29.630
bonds (distance) P-C4' energy: -32.177
flat angles C4'-P-C4' energy: -34.658
flat angles P-C4'-P energy: -15.734
tors. eta vs tors. theta energy: -36.823
Dist. restrs. and SS energy: 2.360 (S_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: 428
Temperature: 1.300000
Total energy: -273.363214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.363214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.168674 (E_RNA)
where:
Base-Base interactions energy: -152.995
where: short stacking energy: -79.248
Base-Backbone interact. energy: -0.231
local terms energy: -122.943134
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -21.367
tors. eta vs tors. theta energy: -20.586
Dist. restrs. and SS energy: 2.805 (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: 7
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -288.766640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.766640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.209474 (E_RNA)
where:
Base-Base interactions energy: -185.269
where: short stacking energy: -81.079
Base-Backbone interact. energy: 1.247
local terms energy: -107.187110
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -34.774
flat angles C4'-P-C4' energy: -25.737
flat angles P-C4'-P energy: -10.133
tors. eta vs tors. theta energy: -12.896
Dist. restrs. and SS energy: 2.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -578.291236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.291236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.671024 (E_RNA)
where:
Base-Base interactions energy: -385.930
where: short stacking energy: -171.258
Base-Backbone interact. energy: -0.540
local terms energy: -194.385411
where:
bonds (distance) C4'-P energy: -36.325
bonds (distance) P-C4' energy: -34.384
flat angles C4'-P-C4' energy: -37.455
flat angles P-C4'-P energy: -27.222
tors. eta vs tors. theta energy: -59.000
Dist. restrs. and SS energy: 2.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -562.189726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.189726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.548738 (E_RNA)
where:
Base-Base interactions energy: -378.494
where: short stacking energy: -158.889
Base-Backbone interact. energy: -0.282
local terms energy: -184.772784
where:
bonds (distance) C4'-P energy: -31.967
bonds (distance) P-C4' energy: -40.487
flat angles C4'-P-C4' energy: -33.334
flat angles P-C4'-P energy: -25.298
tors. eta vs tors. theta energy: -53.686
Dist. restrs. and SS energy: 1.359 (S_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: 429
Temperature: 1.000000
Total energy: -550.351375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.351375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.739203 (E_RNA)
where:
Base-Base interactions energy: -380.472
where: short stacking energy: -166.872
Base-Backbone interact. energy: -0.059
local terms energy: -172.207790
where:
bonds (distance) C4'-P energy: -31.180
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -39.688
flat angles P-C4'-P energy: -24.829
tors. eta vs tors. theta energy: -47.790
Dist. restrs. and SS energy: 2.388 (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: 3
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -507.334236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.334236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.216633 (E_RNA)
where:
Base-Base interactions energy: -345.956
where: short stacking energy: -149.587
Base-Backbone interact. energy: -0.427
local terms energy: -162.834439
where:
bonds (distance) C4'-P energy: -31.075
bonds (distance) P-C4' energy: -35.780
flat angles C4'-P-C4' energy: -39.000
flat angles P-C4'-P energy: -13.072
tors. eta vs tors. theta energy: -43.909
Dist. restrs. and SS energy: 1.882 (S_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: 429
Temperature: 1.100000
Total energy: -455.336834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.336834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.643316 (E_RNA)
where:
Base-Base interactions energy: -313.878
where: short stacking energy: -125.510
Base-Backbone interact. energy: 1.077
local terms energy: -145.842286
where:
bonds (distance) C4'-P energy: -32.106
bonds (distance) P-C4' energy: -33.607
flat angles C4'-P-C4' energy: -25.316
flat angles P-C4'-P energy: -14.881
tors. eta vs tors. theta energy: -39.932
Dist. restrs. and SS energy: 3.306 (S_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: 429
Temperature: 1.150000
Total energy: -482.432889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.432889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.603992 (E_RNA)
where:
Base-Base interactions energy: -330.577
where: short stacking energy: -139.675
Base-Backbone interact. energy: 1.028
local terms energy: -155.055358
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -35.146
flat angles C4'-P-C4' energy: -31.509
flat angles P-C4'-P energy: -19.283
tors. eta vs tors. theta energy: -44.107
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -407.983229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.983229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.615380 (E_RNA)
where:
Base-Base interactions energy: -258.821
where: short stacking energy: -121.715
Base-Backbone interact. energy: -0.737
local terms energy: -150.056908
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -29.647
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -25.861
tors. eta vs tors. theta energy: -36.061
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -415.884739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.884739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.179471 (E_RNA)
where:
Base-Base interactions energy: -263.175
where: short stacking energy: -117.815
Base-Backbone interact. energy: -0.331
local terms energy: -154.673404
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -30.689
flat angles C4'-P-C4' energy: -33.942
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -40.185
Dist. restrs. and SS energy: 2.295 (S_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: 429
Temperature: 1.300000
Total energy: -268.857968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.857968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.030961 (E_RNA)
where:
Base-Base interactions energy: -148.806
where: short stacking energy: -62.084
Base-Backbone interact. energy: -1.155
local terms energy: -121.070095
where:
bonds (distance) C4'-P energy: -25.579
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -35.812
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -9.681
Dist. restrs. and SS energy: 2.173 (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: 7
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -339.747223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.747223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.715846 (E_RNA)
where:
Base-Base interactions energy: -210.982
where: short stacking energy: -88.423
Base-Backbone interact. energy: -1.516
local terms energy: -129.217836
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -37.755
flat angles C4'-P-C4' energy: -29.464
flat angles P-C4'-P energy: -13.828
tors. eta vs tors. theta energy: -22.344
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -593.500939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.500939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.825165 (E_RNA)
where:
Base-Base interactions energy: -406.314
where: short stacking energy: -187.781
Base-Backbone interact. energy: -0.214
local terms energy: -188.454527
where:
bonds (distance) C4'-P energy: -33.509
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -39.913
flat angles P-C4'-P energy: -30.382
tors. eta vs tors. theta energy: -58.938
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -551.268176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.268176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.050401 (E_RNA)
where:
Base-Base interactions energy: -383.045
where: short stacking energy: -154.969
Base-Backbone interact. energy: -0.129
local terms energy: -169.876327
where:
bonds (distance) C4'-P energy: -30.193
bonds (distance) P-C4' energy: -36.313
flat angles C4'-P-C4' energy: -30.158
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -48.863
Dist. restrs. and SS energy: 1.782 (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: 3
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -490.126476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.126476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.834863 (E_RNA)
where:
Base-Base interactions energy: -332.944
where: short stacking energy: -134.230
Base-Backbone interact. energy: 0.768
local terms energy: -159.659358
where:
bonds (distance) C4'-P energy: -35.307
bonds (distance) P-C4' energy: -29.430
flat angles C4'-P-C4' energy: -32.098
flat angles P-C4'-P energy: -19.254
tors. eta vs tors. theta energy: -43.571
Dist. restrs. and SS energy: 1.708 (S_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: 430
Temperature: 1.050000
Total energy: -527.593172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.593172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.748143 (E_RNA)
where:
Base-Base interactions energy: -359.892
where: short stacking energy: -160.846
Base-Backbone interact. energy: -0.007
local terms energy: -169.849798
where:
bonds (distance) C4'-P energy: -36.402
bonds (distance) P-C4' energy: -29.804
flat angles C4'-P-C4' energy: -33.636
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -47.854
Dist. restrs. and SS energy: 2.155 (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: 5
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -483.123839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.123839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.214392 (E_RNA)
where:
Base-Base interactions energy: -326.970
where: short stacking energy: -137.843
Base-Backbone interact. energy: -0.288
local terms energy: -156.956194
where:
bonds (distance) C4'-P energy: -29.821
bonds (distance) P-C4' energy: -29.556
flat angles C4'-P-C4' energy: -29.383
flat angles P-C4'-P energy: -24.829
tors. eta vs tors. theta energy: -43.367
Dist. restrs. and SS energy: 1.091 (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: 10
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -476.687086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.687086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.696718 (E_RNA)
where:
Base-Base interactions energy: -336.474
where: short stacking energy: -150.024
Base-Backbone interact. energy: -0.302
local terms energy: -142.920899
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -20.903
flat angles C4'-P-C4' energy: -33.559
flat angles P-C4'-P energy: -17.279
tors. eta vs tors. theta energy: -45.410
Dist. restrs. and SS energy: 3.010 (S_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: 430
Temperature: 1.200000
Total energy: -422.897566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.897566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.226235 (E_RNA)
where:
Base-Base interactions energy: -274.184
where: short stacking energy: -130.437
Base-Backbone interact. energy: -0.569
local terms energy: -150.473314
where:
bonds (distance) C4'-P energy: -30.512
bonds (distance) P-C4' energy: -25.200
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -26.524
tors. eta vs tors. theta energy: -37.499
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -412.950047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.950047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.118649 (E_RNA)
where:
Base-Base interactions energy: -274.619
where: short stacking energy: -120.558
Base-Backbone interact. energy: 0.830
local terms energy: -141.330120
where:
bonds (distance) C4'-P energy: -31.341
bonds (distance) P-C4' energy: -27.636
flat angles C4'-P-C4' energy: -26.848
flat angles P-C4'-P energy: -18.336
tors. eta vs tors. theta energy: -37.169
Dist. restrs. and SS energy: 2.169 (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: 7
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -315.236725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.236725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.862302 (E_RNA)
where:
Base-Base interactions energy: -186.734
where: short stacking energy: -96.620
Base-Backbone interact. energy: -0.403
local terms energy: -129.725432
where:
bonds (distance) C4'-P energy: -29.401
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -33.222
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -18.389
Dist. restrs. and SS energy: 1.626 (S_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: 430
Temperature: 1.350000
Total energy: -248.885492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.885492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.812238 (E_RNA)
where:
Base-Base interactions energy: -150.452
where: short stacking energy: -62.865
Base-Backbone interact. energy: -0.511
local terms energy: -99.849613
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -32.627
flat angles C4'-P-C4' energy: -20.085
flat angles P-C4'-P energy: -16.163
tors. eta vs tors. theta energy: -4.320
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -590.052050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.052050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.479935 (E_RNA)
where:
Base-Base interactions energy: -404.233
where: short stacking energy: -183.360
Base-Backbone interact. energy: 0.279
local terms energy: -187.525870
where:
bonds (distance) C4'-P energy: -32.627
bonds (distance) P-C4' energy: -31.861
flat angles C4'-P-C4' energy: -39.961
flat angles P-C4'-P energy: -25.817
tors. eta vs tors. theta energy: -57.260
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -555.234447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.234447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.683158 (E_RNA)
where:
Base-Base interactions energy: -379.930
where: short stacking energy: -169.814
Base-Backbone interact. energy: -0.244
local terms energy: -177.509125
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -32.780
flat angles C4'-P-C4' energy: -36.115
flat angles P-C4'-P energy: -24.853
tors. eta vs tors. theta energy: -55.572
Dist. restrs. and SS energy: 2.449 (S_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: 431
Temperature: 1.000000
Total energy: -504.660495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.660495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.051960 (E_RNA)
where:
Base-Base interactions energy: -345.922
where: short stacking energy: -148.716
Base-Backbone interact. energy: -0.342
local terms energy: -162.788299
where:
bonds (distance) C4'-P energy: -24.360
bonds (distance) P-C4' energy: -34.440
flat angles C4'-P-C4' energy: -38.506
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -42.198
Dist. restrs. and SS energy: 4.391 (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: 1
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -526.268747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.268747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.290557 (E_RNA)
where:
Base-Base interactions energy: -372.328
where: short stacking energy: -150.898
Base-Backbone interact. energy: -0.641
local terms energy: -155.321965
where:
bonds (distance) C4'-P energy: -23.673
bonds (distance) P-C4' energy: -29.047
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -24.735
tors. eta vs tors. theta energy: -43.550
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -484.999265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.999265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.899549 (E_RNA)
where:
Base-Base interactions energy: -333.543
where: short stacking energy: -152.961
Base-Backbone interact. energy: 1.813
local terms energy: -156.169915
where:
bonds (distance) C4'-P energy: -29.293
bonds (distance) P-C4' energy: -29.279
flat angles C4'-P-C4' energy: -31.855
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -43.267
Dist. restrs. and SS energy: 2.900 (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: 10
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -509.719915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.719915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.746297 (E_RNA)
where:
Base-Base interactions energy: -344.288
where: short stacking energy: -149.871
Base-Backbone interact. energy: -0.021
local terms energy: -167.565900
where:
bonds (distance) C4'-P energy: -29.775
bonds (distance) P-C4' energy: -30.985
flat angles C4'-P-C4' energy: -35.489
flat angles P-C4'-P energy: -24.455
tors. eta vs tors. theta energy: -46.862
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -386.041298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.041298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.189896 (E_RNA)
where:
Base-Base interactions energy: -259.089
where: short stacking energy: -106.916
Base-Backbone interact. energy: -0.973
local terms energy: -130.127725
where:
bonds (distance) C4'-P energy: -17.268
bonds (distance) P-C4' energy: -35.839
flat angles C4'-P-C4' energy: -33.190
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -22.285
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: 8, replica: 8
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -381.920104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.920104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.304925 (E_RNA)
where:
Base-Base interactions energy: -252.483
where: short stacking energy: -111.940
Base-Backbone interact. energy: 2.261
local terms energy: -134.083345
where:
bonds (distance) C4'-P energy: -14.763
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -27.378
tors. eta vs tors. theta energy: -33.181
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -290.573717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.573717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.923793 (E_RNA)
where:
Base-Base interactions energy: -188.965
where: short stacking energy: -75.247
Base-Backbone interact. energy: -0.334
local terms energy: -103.625505
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -23.702
flat angles C4'-P-C4' energy: -20.949
flat angles P-C4'-P energy: -14.707
tors. eta vs tors. theta energy: -18.883
Dist. restrs. and SS energy: 2.350 (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: 6
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -252.202421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.202421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.749193 (E_RNA)
where:
Base-Base interactions energy: -144.060
where: short stacking energy: -65.282
Base-Backbone interact. energy: -0.835
local terms energy: -108.853885
where:
bonds (distance) C4'-P energy: -36.252
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -25.261
flat angles P-C4'-P energy: -15.721
tors. eta vs tors. theta energy: -4.470
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -593.586343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.586343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.778997 (E_RNA)
where:
Base-Base interactions energy: -400.408
where: short stacking energy: -180.671
Base-Backbone interact. energy: -0.518
local terms energy: -194.907712
where:
bonds (distance) C4'-P energy: -33.848
bonds (distance) P-C4' energy: -33.620
flat angles C4'-P-C4' energy: -38.325
flat angles P-C4'-P energy: -30.862
tors. eta vs tors. theta energy: -58.253
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -538.349418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.349418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.715360 (E_RNA)
where:
Base-Base interactions energy: -362.421
where: short stacking energy: -166.879
Base-Backbone interact. energy: -0.084
local terms energy: -178.308821
where:
bonds (distance) C4'-P energy: -31.336
bonds (distance) P-C4' energy: -34.545
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -28.197
tors. eta vs tors. theta energy: -55.304
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -537.640326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.640326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.938603 (E_RNA)
where:
Base-Base interactions energy: -376.208
where: short stacking energy: -150.705
Base-Backbone interact. energy: -0.178
local terms energy: -163.552186
where:
bonds (distance) C4'-P energy: -33.004
bonds (distance) P-C4' energy: -23.425
flat angles C4'-P-C4' energy: -35.558
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -47.672
Dist. restrs. and SS energy: 2.298 (S_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: 432
Temperature: 1.050000
Total energy: -483.555165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.555165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.755947 (E_RNA)
where:
Base-Base interactions energy: -340.891
where: short stacking energy: -141.096
Base-Backbone interact. energy: -0.238
local terms energy: -145.626949
where:
bonds (distance) C4'-P energy: -19.219
bonds (distance) P-C4' energy: -31.913
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -39.987
Dist. restrs. and SS energy: 3.201 (S_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: 432
Temperature: 1.100000
Total energy: -490.063821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.063821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.960435 (E_RNA)
where:
Base-Base interactions energy: -344.056
where: short stacking energy: -140.787
Base-Backbone interact. energy: -0.697
local terms energy: -148.357590
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -28.601
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -48.805
Dist. restrs. and SS energy: 2.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -482.655910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.655910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.108080 (E_RNA)
where:
Base-Base interactions energy: -329.941
where: short stacking energy: -142.325
Base-Backbone interact. energy: 0.213
local terms energy: -155.380717
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -33.023
flat angles C4'-P-C4' energy: -35.247
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -42.987
Dist. restrs. and SS energy: 2.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -362.550887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.550887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.738570 (E_RNA)
where:
Base-Base interactions energy: -230.331
where: short stacking energy: -103.924
Base-Backbone interact. energy: -0.641
local terms energy: -132.766796
where:
bonds (distance) C4'-P energy: -29.248
bonds (distance) P-C4' energy: -34.607
flat angles C4'-P-C4' energy: -26.782
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -18.234
Dist. restrs. and SS energy: 1.188 (S_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: -379.905248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.905248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.643465 (E_RNA)
where:
Base-Base interactions energy: -235.662
where: short stacking energy: -111.279
Base-Backbone interact. energy: -0.223
local terms energy: -147.401684
where:
bonds (distance) C4'-P energy: -32.208
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -33.737
Dist. restrs. and SS energy: 2.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -347.181323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.181323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.486575 (E_RNA)
where:
Base-Base interactions energy: -223.978
where: short stacking energy: -92.112
Base-Backbone interact. energy: -0.144
local terms energy: -125.364630
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -35.719
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -19.079
tors. eta vs tors. theta energy: -20.032
Dist. restrs. and SS energy: 2.305 (S_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: 432
Temperature: 1.350000
Total energy: -254.075902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.075902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.236814 (E_RNA)
where:
Base-Base interactions energy: -144.620
where: short stacking energy: -75.948
Base-Backbone interact. energy: -0.068
local terms energy: -112.549559
where:
bonds (distance) C4'-P energy: -21.452
bonds (distance) P-C4' energy: -34.740
flat angles C4'-P-C4' energy: -22.816
flat angles P-C4'-P energy: -13.409
tors. eta vs tors. theta energy: -20.132
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -585.983036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.983036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.765567 (E_RNA)
where:
Base-Base interactions energy: -399.155
where: short stacking energy: -173.236
Base-Backbone interact. energy: -0.325
local terms energy: -189.843267
where:
bonds (distance) C4'-P energy: -35.476
bonds (distance) P-C4' energy: -32.959
flat angles C4'-P-C4' energy: -37.377
flat angles P-C4'-P energy: -30.177
tors. eta vs tors. theta energy: -53.854
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -551.397478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.397478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.350703 (E_RNA)
where:
Base-Base interactions energy: -380.331
where: short stacking energy: -151.299
Base-Backbone interact. energy: -1.050
local terms energy: -171.969753
where:
bonds (distance) C4'-P energy: -34.088
bonds (distance) P-C4' energy: -33.391
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -46.642
Dist. restrs. and SS energy: 1.953 (S_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: -544.278426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.278426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.913194 (E_RNA)
where:
Base-Base interactions energy: -363.017
where: short stacking energy: -163.489
Base-Backbone interact. energy: -0.016
local terms energy: -182.880293
where:
bonds (distance) C4'-P energy: -34.032
bonds (distance) P-C4' energy: -34.649
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -32.612
tors. eta vs tors. theta energy: -51.137
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -513.963109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.963109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.160007 (E_RNA)
where:
Base-Base interactions energy: -346.143
where: short stacking energy: -150.526
Base-Backbone interact. energy: -0.359
local terms energy: -169.657739
where:
bonds (distance) C4'-P energy: -31.137
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -35.434
flat angles P-C4'-P energy: -22.791
tors. eta vs tors. theta energy: -52.478
Dist. restrs. and SS energy: 2.197 (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: 433
Temperature: 1.100000
Total energy: -479.455216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.455216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.412903 (E_RNA)
where:
Base-Base interactions energy: -318.803
where: short stacking energy: -133.086
Base-Backbone interact. energy: -1.175
local terms energy: -162.434636
where:
bonds (distance) C4'-P energy: -30.264
bonds (distance) P-C4' energy: -30.520
flat angles C4'-P-C4' energy: -37.723
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -38.174
Dist. restrs. and SS energy: 2.958 (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: 5
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -481.528192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.528192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.400646 (E_RNA)
where:
Base-Base interactions energy: -336.307
where: short stacking energy: -136.469
Base-Backbone interact. energy: -0.196
local terms energy: -148.013076
where:
bonds (distance) C4'-P energy: -29.635
bonds (distance) P-C4' energy: -31.240
flat angles C4'-P-C4' energy: -25.865
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -41.014
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -381.532724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.532724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.270659 (E_RNA)
where:
Base-Base interactions energy: -236.641
where: short stacking energy: -114.726
Base-Backbone interact. energy: -1.104
local terms energy: -146.525347
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -37.492
flat angles C4'-P-C4' energy: -35.215
flat angles P-C4'-P energy: -21.729
tors. eta vs tors. theta energy: -26.937
Dist. restrs. and SS energy: 2.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -396.052109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.052109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.283206 (E_RNA)
where:
Base-Base interactions energy: -256.022
where: short stacking energy: -112.264
Base-Backbone interact. energy: -0.974
local terms energy: -142.337496
where:
bonds (distance) C4'-P energy: -32.030
bonds (distance) P-C4' energy: -32.007
flat angles C4'-P-C4' energy: -26.476
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -30.498
Dist. restrs. and SS energy: 3.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -348.100920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.100920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.037091 (E_RNA)
where:
Base-Base interactions energy: -218.588
where: short stacking energy: -102.733
Base-Backbone interact. energy: 1.822
local terms energy: -134.271163
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -33.261
flat angles C4'-P-C4' energy: -26.562
flat angles P-C4'-P energy: -21.169
tors. eta vs tors. theta energy: -25.956
Dist. restrs. and SS energy: 2.936 (S_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: 433
Temperature: 1.350000
Total energy: -290.345906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.345906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.178061 (E_RNA)
where:
Base-Base interactions energy: -165.083
where: short stacking energy: -87.091
Base-Backbone interact. energy: -0.152
local terms energy: -126.942618
where:
bonds (distance) C4'-P energy: -33.861
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -25.706
flat angles P-C4'-P energy: -20.947
tors. eta vs tors. theta energy: -19.408
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -587.725324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.725324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.734060 (E_RNA)
where:
Base-Base interactions energy: -391.297
where: short stacking energy: -171.718
Base-Backbone interact. energy: -0.359
local terms energy: -199.490759
where:
bonds (distance) C4'-P energy: -36.693
bonds (distance) P-C4' energy: -38.779
flat angles C4'-P-C4' energy: -40.696
flat angles P-C4'-P energy: -25.588
tors. eta vs tors. theta energy: -57.735
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -551.828607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.828607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.323658 (E_RNA)
where:
Base-Base interactions energy: -379.241
where: short stacking energy: -154.330
Base-Backbone interact. energy: -0.529
local terms energy: -173.578359
where:
bonds (distance) C4'-P energy: -20.225
bonds (distance) P-C4' energy: -39.198
flat angles C4'-P-C4' energy: -39.805
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -52.314
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -530.516205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.516205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.533247 (E_RNA)
where:
Base-Base interactions energy: -349.603
where: short stacking energy: -146.374
Base-Backbone interact. energy: -0.009
local terms energy: -183.921202
where:
bonds (distance) C4'-P energy: -36.077
bonds (distance) P-C4' energy: -38.788
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -50.508
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -503.194797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.194797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.934428 (E_RNA)
where:
Base-Base interactions energy: -347.302
where: short stacking energy: -153.814
Base-Backbone interact. energy: -0.774
local terms energy: -157.857972
where:
bonds (distance) C4'-P energy: -24.476
bonds (distance) P-C4' energy: -28.348
flat angles C4'-P-C4' energy: -37.840
flat angles P-C4'-P energy: -25.429
tors. eta vs tors. theta energy: -41.765
Dist. restrs. and SS energy: 2.740 (S_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: 434
Temperature: 1.100000
Total energy: -469.204585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.204585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.898780 (E_RNA)
where:
Base-Base interactions energy: -314.362
where: short stacking energy: -132.729
Base-Backbone interact. energy: -0.269
local terms energy: -156.267485
where:
bonds (distance) C4'-P energy: -31.224
bonds (distance) P-C4' energy: -32.929
flat angles C4'-P-C4' energy: -35.041
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -35.820
Dist. restrs. and SS energy: 1.694 (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: 5
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -466.136833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.136833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.082040 (E_RNA)
where:
Base-Base interactions energy: -319.332
where: short stacking energy: -143.986
Base-Backbone interact. energy: -0.471
local terms energy: -148.278612
where:
bonds (distance) C4'-P energy: -25.868
bonds (distance) P-C4' energy: -32.368
flat angles C4'-P-C4' energy: -25.565
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -40.968
Dist. restrs. and SS energy: 1.945 (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: 9
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -384.099348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.099348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.011067 (E_RNA)
where:
Base-Base interactions energy: -252.419
where: short stacking energy: -122.913
Base-Backbone interact. energy: -1.660
local terms energy: -132.931435
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -24.430
flat angles P-C4'-P energy: -18.621
tors. eta vs tors. theta energy: -32.768
Dist. restrs. and SS energy: 2.912 (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: 8
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -377.026432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.026432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.441254 (E_RNA)
where:
Base-Base interactions energy: -249.629
where: short stacking energy: -111.088
Base-Backbone interact. energy: -0.045
local terms energy: -129.766573
where:
bonds (distance) C4'-P energy: -31.414
bonds (distance) P-C4' energy: -28.516
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -14.572
tors. eta vs tors. theta energy: -25.918
Dist. restrs. and SS energy: 2.415 (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: 7
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -315.795849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.795849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.293085 (E_RNA)
where:
Base-Base interactions energy: -186.157
where: short stacking energy: -84.092
Base-Backbone interact. energy: -0.295
local terms energy: -131.840747
where:
bonds (distance) C4'-P energy: -31.174
bonds (distance) P-C4' energy: -35.683
flat angles C4'-P-C4' energy: -23.627
flat angles P-C4'-P energy: -16.928
tors. eta vs tors. theta energy: -24.429
Dist. restrs. and SS energy: 2.497 (S_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: 434
Temperature: 1.350000
Total energy: -251.531793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.531793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.074494 (E_RNA)
where:
Base-Base interactions energy: -145.841
where: short stacking energy: -68.972
Base-Backbone interact. energy: -1.144
local terms energy: -107.089737
where:
bonds (distance) C4'-P energy: -27.013
bonds (distance) P-C4' energy: -31.983
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -9.637
tors. eta vs tors. theta energy: -5.928
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -586.354581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.354581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.431062 (E_RNA)
where:
Base-Base interactions energy: -404.090
where: short stacking energy: -179.046
Base-Backbone interact. energy: -0.053
local terms energy: -186.177120
where:
bonds (distance) C4'-P energy: -37.197
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -36.847
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -57.924
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -547.998199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.998199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.304751 (E_RNA)
where:
Base-Base interactions energy: -364.728
where: short stacking energy: -148.849
Base-Backbone interact. energy: -1.058
local terms energy: -185.518869
where:
bonds (distance) C4'-P energy: -33.492
bonds (distance) P-C4' energy: -34.598
flat angles C4'-P-C4' energy: -37.964
flat angles P-C4'-P energy: -31.042
tors. eta vs tors. theta energy: -48.422
Dist. restrs. and SS energy: 3.307 (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: 1
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -528.239946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.239946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.101296 (E_RNA)
where:
Base-Base interactions energy: -371.799
where: short stacking energy: -154.148
Base-Backbone interact. energy: -0.442
local terms energy: -159.591614
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -33.301
flat angles C4'-P-C4' energy: -37.936
flat angles P-C4'-P energy: -18.760
tors. eta vs tors. theta energy: -46.374
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -499.472907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.472907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.945953 (E_RNA)
where:
Base-Base interactions energy: -354.136
where: short stacking energy: -140.985
Base-Backbone interact. energy: 1.542
local terms energy: -149.351890
where:
bonds (distance) C4'-P energy: -27.146
bonds (distance) P-C4' energy: -34.031
flat angles C4'-P-C4' energy: -28.223
flat angles P-C4'-P energy: -26.635
tors. eta vs tors. theta energy: -33.316
Dist. restrs. and SS energy: 2.473 (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: 3
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -458.522261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.522261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.414767 (E_RNA)
where:
Base-Base interactions energy: -305.942
where: short stacking energy: -126.898
Base-Backbone interact. energy: -1.071
local terms energy: -154.402146
where:
bonds (distance) C4'-P energy: -34.221
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -34.272
flat angles P-C4'-P energy: -17.110
tors. eta vs tors. theta energy: -38.282
Dist. restrs. and SS energy: 2.893 (S_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: 435
Temperature: 1.150000
Total energy: -465.360168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.360168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.102499 (E_RNA)
where:
Base-Base interactions energy: -317.569
where: short stacking energy: -149.197
Base-Backbone interact. energy: -0.869
local terms energy: -148.665286
where:
bonds (distance) C4'-P energy: -35.431
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -25.453
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -45.768
Dist. restrs. and SS energy: 1.742 (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: 9
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -383.165956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.165956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.137410 (E_RNA)
where:
Base-Base interactions energy: -258.549
where: short stacking energy: -110.703
Base-Backbone interact. energy: 0.212
local terms energy: -125.800093
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -29.442
flat angles C4'-P-C4' energy: -24.700
flat angles P-C4'-P energy: -18.826
tors. eta vs tors. theta energy: -29.059
Dist. restrs. and SS energy: 0.971 (S_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: 435
Temperature: 1.250000
Total energy: -323.912785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.912785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.728727 (E_RNA)
where:
Base-Base interactions energy: -198.423
where: short stacking energy: -84.322
Base-Backbone interact. energy: 0.426
local terms energy: -128.732032
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -33.667
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -18.258
Dist. restrs. and SS energy: 2.816 (S_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: 435
Temperature: 1.300000
Total energy: -343.087581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.087581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.415382 (E_RNA)
where:
Base-Base interactions energy: -214.893
where: short stacking energy: -100.341
Base-Backbone interact. energy: 0.146
local terms energy: -130.669293
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -16.208
tors. eta vs tors. theta energy: -24.559
Dist. restrs. and SS energy: 2.328 (S_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: 435
Temperature: 1.350000
Total energy: -273.147811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.147811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.804301 (E_RNA)
where:
Base-Base interactions energy: -165.607
where: short stacking energy: -71.341
Base-Backbone interact. energy: -0.454
local terms energy: -108.743430
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -29.737
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -7.692
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -583.311576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.311576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.358289 (E_RNA)
where:
Base-Base interactions energy: -399.328
where: short stacking energy: -175.224
Base-Backbone interact. energy: -0.628
local terms energy: -188.962133
where:
bonds (distance) C4'-P energy: -29.109
bonds (distance) P-C4' energy: -31.767
flat angles C4'-P-C4' energy: -41.050
flat angles P-C4'-P energy: -27.210
tors. eta vs tors. theta energy: -59.825
Dist. restrs. and SS energy: 3.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -542.282200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.282200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.314188 (E_RNA)
where:
Base-Base interactions energy: -369.868
where: short stacking energy: -169.523
Base-Backbone interact. energy: -0.120
local terms energy: -174.325377
where:
bonds (distance) C4'-P energy: -29.039
bonds (distance) P-C4' energy: -29.923
flat angles C4'-P-C4' energy: -35.319
flat angles P-C4'-P energy: -29.518
tors. eta vs tors. theta energy: -50.526
Dist. restrs. and SS energy: 2.032 (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: 10
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -525.297663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.297663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.546254 (E_RNA)
where:
Base-Base interactions energy: -360.671
where: short stacking energy: -158.716
Base-Backbone interact. energy: -0.338
local terms energy: -166.537202
where:
bonds (distance) C4'-P energy: -32.558
bonds (distance) P-C4' energy: -28.938
flat angles C4'-P-C4' energy: -37.394
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -44.577
Dist. restrs. and SS energy: 2.249 (S_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: 436
Temperature: 1.050000
Total energy: -524.509671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.509671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.875918 (E_RNA)
where:
Base-Base interactions energy: -358.614
where: short stacking energy: -152.659
Base-Backbone interact. energy: -0.409
local terms energy: -168.541788
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -40.267
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -22.413
tors. eta vs tors. theta energy: -45.319
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -465.006217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.006217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.443532 (E_RNA)
where:
Base-Base interactions energy: -301.118
where: short stacking energy: -137.409
Base-Backbone interact. energy: -1.508
local terms energy: -164.817745
where:
bonds (distance) C4'-P energy: -21.666
bonds (distance) P-C4' energy: -32.181
flat angles C4'-P-C4' energy: -34.813
flat angles P-C4'-P energy: -29.166
tors. eta vs tors. theta energy: -46.992
Dist. restrs. and SS energy: 2.437 (S_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: 436
Temperature: 1.150000
Total energy: -447.864662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.864662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.262218 (E_RNA)
where:
Base-Base interactions energy: -307.437
where: short stacking energy: -116.551
Base-Backbone interact. energy: -0.862
local terms energy: -148.963716
where:
bonds (distance) C4'-P energy: -28.663
bonds (distance) P-C4' energy: -36.838
flat angles C4'-P-C4' energy: -30.314
flat angles P-C4'-P energy: -24.592
tors. eta vs tors. theta energy: -28.557
Dist. restrs. and SS energy: 9.398 (S_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: 436
Temperature: 1.200000
Total energy: -368.516662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.516662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.101145 (E_RNA)
where:
Base-Base interactions energy: -236.059
where: short stacking energy: -86.572
Base-Backbone interact. energy: -0.859
local terms energy: -134.329055
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -33.379
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -23.432
tors. eta vs tors. theta energy: -22.152
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -382.397835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.397835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.077256 (E_RNA)
where:
Base-Base interactions energy: -253.889
where: short stacking energy: -120.115
Base-Backbone interact. energy: 0.310
local terms energy: -131.498687
where:
bonds (distance) C4'-P energy: -28.500
bonds (distance) P-C4' energy: -27.631
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -15.087
tors. eta vs tors. theta energy: -30.336
Dist. restrs. and SS energy: 2.679 (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: 8
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -367.917741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.917741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.358572 (E_RNA)
where:
Base-Base interactions energy: -234.023
where: short stacking energy: -109.939
Base-Backbone interact. energy: 0.318
local terms energy: -137.653648
where:
bonds (distance) C4'-P energy: -22.346
bonds (distance) P-C4' energy: -30.807
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -24.765
tors. eta vs tors. theta energy: -27.579
Dist. restrs. and SS energy: 3.441 (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: 6
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -292.239630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.239630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.402159 (E_RNA)
where:
Base-Base interactions energy: -163.431
where: short stacking energy: -78.080
Base-Backbone interact. energy: 0.222
local terms energy: -131.193766
where:
bonds (distance) C4'-P energy: -29.957
bonds (distance) P-C4' energy: -34.686
flat angles C4'-P-C4' energy: -25.475
flat angles P-C4'-P energy: -20.207
tors. eta vs tors. theta energy: -20.867
Dist. restrs. and SS energy: 2.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -582.359259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.359259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.053277 (E_RNA)
where:
Base-Base interactions energy: -394.069
where: short stacking energy: -164.495
Base-Backbone interact. energy: -0.989
local terms energy: -188.995274
where:
bonds (distance) C4'-P energy: -34.123
bonds (distance) P-C4' energy: -35.864
flat angles C4'-P-C4' energy: -37.693
flat angles P-C4'-P energy: -29.108
tors. eta vs tors. theta energy: -52.208
Dist. restrs. and SS energy: 1.694 (S_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: 437
Temperature: 0.950000
Total energy: -538.366476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.366476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.508259 (E_RNA)
where:
Base-Base interactions energy: -368.682
where: short stacking energy: -161.564
Base-Backbone interact. energy: -0.011
local terms energy: -171.722854
where:
bonds (distance) C4'-P energy: -32.164
bonds (distance) P-C4' energy: -28.260
flat angles C4'-P-C4' energy: -32.589
flat angles P-C4'-P energy: -25.526
tors. eta vs tors. theta energy: -53.183
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -511.083330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.083330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.505794 (E_RNA)
where:
Base-Base interactions energy: -338.358
where: short stacking energy: -149.379
Base-Backbone interact. energy: -0.027
local terms energy: -175.121176
where:
bonds (distance) C4'-P energy: -35.243
bonds (distance) P-C4' energy: -31.280
flat angles C4'-P-C4' energy: -38.830
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -45.897
Dist. restrs. and SS energy: 2.422 (S_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: 437
Temperature: 1.050000
Total energy: -509.128618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.128618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.033862 (E_RNA)
where:
Base-Base interactions energy: -347.827
where: short stacking energy: -154.106
Base-Backbone interact. energy: 0.987
local terms energy: -164.282369
where:
bonds (distance) C4'-P energy: -32.611
bonds (distance) P-C4' energy: -36.497
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -44.457
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -478.800140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.800140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.612578 (E_RNA)
where:
Base-Base interactions energy: -315.865
where: short stacking energy: -139.657
Base-Backbone interact. energy: -0.640
local terms energy: -164.106980
where:
bonds (distance) C4'-P energy: -26.579
bonds (distance) P-C4' energy: -32.461
flat angles C4'-P-C4' energy: -36.120
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -43.381
Dist. restrs. and SS energy: 1.812 (S_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: 437
Temperature: 1.150000
Total energy: -383.646721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.646721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.157237 (E_RNA)
where:
Base-Base interactions energy: -232.744
where: short stacking energy: -110.790
Base-Backbone interact. energy: -0.201
local terms energy: -153.212198
where:
bonds (distance) C4'-P energy: -35.353
bonds (distance) P-C4' energy: -39.602
flat angles C4'-P-C4' energy: -34.355
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -28.190
Dist. restrs. and SS energy: 2.511 (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: 3
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -420.724585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.724585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.156950 (E_RNA)
where:
Base-Base interactions energy: -287.789
where: short stacking energy: -127.037
Base-Backbone interact. energy: -0.403
local terms energy: -134.964740
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -26.601
flat angles C4'-P-C4' energy: -33.712
flat angles P-C4'-P energy: -14.193
tors. eta vs tors. theta energy: -34.144
Dist. restrs. and SS energy: 2.432 (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: 7
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -360.147280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.147280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.974885 (E_RNA)
where:
Base-Base interactions energy: -222.703
where: short stacking energy: -105.481
Base-Backbone interact. energy: 1.383
local terms energy: -141.654576
where:
bonds (distance) C4'-P energy: -28.922
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -21.687
tors. eta vs tors. theta energy: -25.862
Dist. restrs. and SS energy: 2.828 (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: 8
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -320.011100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.011100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.972217 (E_RNA)
where:
Base-Base interactions energy: -200.919
where: short stacking energy: -89.199
Base-Backbone interact. energy: -0.134
local terms energy: -121.919009
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -32.701
flat angles C4'-P-C4' energy: -27.360
flat angles P-C4'-P energy: -13.192
tors. eta vs tors. theta energy: -23.889
Dist. restrs. and SS energy: 2.961 (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: 6
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -278.103394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.103394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.515400 (E_RNA)
where:
Base-Base interactions energy: -165.811
where: short stacking energy: -70.169
Base-Backbone interact. energy: -0.736
local terms energy: -113.968165
where:
bonds (distance) C4'-P energy: -23.709
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -26.057
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -17.117
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -579.688877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.688877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.562848 (E_RNA)
where:
Base-Base interactions energy: -395.324
where: short stacking energy: -168.930
Base-Backbone interact. energy: 0.520
local terms energy: -190.576481
where:
bonds (distance) C4'-P energy: -34.312
bonds (distance) P-C4' energy: -35.734
flat angles C4'-P-C4' energy: -38.112
flat angles P-C4'-P energy: -27.975
tors. eta vs tors. theta energy: -54.443
Dist. restrs. and SS energy: 2.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -548.718335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.718335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.388126 (E_RNA)
where:
Base-Base interactions energy: -376.512
where: short stacking energy: -168.982
Base-Backbone interact. energy: -0.480
local terms energy: -173.395836
where:
bonds (distance) C4'-P energy: -30.942
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -35.731
flat angles P-C4'-P energy: -22.063
tors. eta vs tors. theta energy: -54.329
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -516.346232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.346232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.735515 (E_RNA)
where:
Base-Base interactions energy: -350.531
where: short stacking energy: -161.662
Base-Backbone interact. energy: -0.489
local terms energy: -166.715621
where:
bonds (distance) C4'-P energy: -33.492
bonds (distance) P-C4' energy: -33.236
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -19.373
tors. eta vs tors. theta energy: -47.744
Dist. restrs. and SS energy: 1.389 (S_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: 438
Temperature: 1.050000
Total energy: -525.949676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.949676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.788575 (E_RNA)
where:
Base-Base interactions energy: -370.371
where: short stacking energy: -151.113
Base-Backbone interact. energy: -0.294
local terms energy: -158.277347
where:
bonds (distance) C4'-P energy: -29.807
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -18.096
tors. eta vs tors. theta energy: -49.816
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -449.044206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.044206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.260243 (E_RNA)
where:
Base-Base interactions energy: -289.497
where: short stacking energy: -129.015
Base-Backbone interact. energy: -0.964
local terms energy: -159.799363
where:
bonds (distance) C4'-P energy: -36.701
bonds (distance) P-C4' energy: -31.237
flat angles C4'-P-C4' energy: -34.074
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -31.870
Dist. restrs. and SS energy: 1.216 (S_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: 438
Temperature: 1.150000
Total energy: -431.488642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.488642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.384364 (E_RNA)
where:
Base-Base interactions energy: -296.702
where: short stacking energy: -115.438
Base-Backbone interact. energy: -0.389
local terms energy: -137.292866
where:
bonds (distance) C4'-P energy: -40.142
bonds (distance) P-C4' energy: -32.536
flat angles C4'-P-C4' energy: -25.781
flat angles P-C4'-P energy: -8.339
tors. eta vs tors. theta energy: -30.494
Dist. restrs. and SS energy: 2.896 (S_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: 438
Temperature: 1.200000
Total energy: -418.211945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.211945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.566168 (E_RNA)
where:
Base-Base interactions energy: -293.757
where: short stacking energy: -111.730
Base-Backbone interact. energy: -0.737
local terms energy: -132.072105
where:
bonds (distance) C4'-P energy: -20.639
bonds (distance) P-C4' energy: -36.104
flat angles C4'-P-C4' energy: -26.127
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -28.155
Dist. restrs. and SS energy: 8.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -366.734218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.734218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.602713 (E_RNA)
where:
Base-Base interactions energy: -246.171
where: short stacking energy: -96.097
Base-Backbone interact. energy: -1.254
local terms energy: -121.177558
where:
bonds (distance) C4'-P energy: -27.778
bonds (distance) P-C4' energy: -25.150
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -18.172
tors. eta vs tors. theta energy: -18.409
Dist. restrs. and SS energy: 1.868 (S_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: 438
Temperature: 1.300000
Total energy: -320.474462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.474462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.945139 (E_RNA)
where:
Base-Base interactions energy: -203.856
where: short stacking energy: -101.765
Base-Backbone interact. energy: 2.348
local terms energy: -121.436664
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -26.325
flat angles P-C4'-P energy: -16.166
tors. eta vs tors. theta energy: -22.273
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -306.304942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.304942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.831504 (E_RNA)
where:
Base-Base interactions energy: -195.462
where: short stacking energy: -94.209
Base-Backbone interact. energy: 0.073
local terms energy: -113.442398
where:
bonds (distance) C4'-P energy: -18.727
bonds (distance) P-C4' energy: -28.326
flat angles C4'-P-C4' energy: -25.655
flat angles P-C4'-P energy: -17.620
tors. eta vs tors. theta energy: -23.115
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -575.385102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.385102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.978948 (E_RNA)
where:
Base-Base interactions energy: -389.478
where: short stacking energy: -171.061
Base-Backbone interact. energy: -0.170
local terms energy: -188.726723
where:
bonds (distance) C4'-P energy: -37.211
bonds (distance) P-C4' energy: -32.326
flat angles C4'-P-C4' energy: -39.006
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -55.338
Dist. restrs. and SS energy: 2.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -551.425548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.425548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.221914 (E_RNA)
where:
Base-Base interactions energy: -391.160
where: short stacking energy: -158.428
Base-Backbone interact. energy: -0.959
local terms energy: -162.103056
where:
bonds (distance) C4'-P energy: -23.611
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -32.187
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -56.498
Dist. restrs. and SS energy: 2.796 (S_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: 439
Temperature: 1.000000
Total energy: -520.471902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.471902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.199064 (E_RNA)
where:
Base-Base interactions energy: -352.359
where: short stacking energy: -159.800
Base-Backbone interact. energy: 0.153
local terms energy: -169.992585
where:
bonds (distance) C4'-P energy: -31.340
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -34.757
flat angles P-C4'-P energy: -24.306
tors. eta vs tors. theta energy: -47.655
Dist. restrs. and SS energy: 1.727 (S_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: 439
Temperature: 1.050000
Total energy: -526.402359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.402359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.800766 (E_RNA)
where:
Base-Base interactions energy: -360.439
where: short stacking energy: -152.578
Base-Backbone interact. energy: -0.779
local terms energy: -166.582276
where:
bonds (distance) C4'-P energy: -31.872
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -34.507
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -44.743
Dist. restrs. and SS energy: 1.398 (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: 5
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -455.278888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.278888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.099623 (E_RNA)
where:
Base-Base interactions energy: -301.485
where: short stacking energy: -125.062
Base-Backbone interact. energy: -0.373
local terms energy: -155.241500
where:
bonds (distance) C4'-P energy: -32.316
bonds (distance) P-C4' energy: -37.733
flat angles C4'-P-C4' energy: -36.088
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -31.422
Dist. restrs. and SS energy: 1.821 (S_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: 439
Temperature: 1.150000
Total energy: -448.259096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.259096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.482002 (E_RNA)
where:
Base-Base interactions energy: -300.586
where: short stacking energy: -146.620
Base-Backbone interact. energy: -0.624
local terms energy: -156.272343
where:
bonds (distance) C4'-P energy: -29.867
bonds (distance) P-C4' energy: -30.336
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -42.092
Dist. restrs. and SS energy: 9.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -399.377202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.377202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.535177 (E_RNA)
where:
Base-Base interactions energy: -258.211
where: short stacking energy: -118.679
Base-Backbone interact. energy: -0.138
local terms energy: -143.186824
where:
bonds (distance) C4'-P energy: -27.794
bonds (distance) P-C4' energy: -32.499
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -17.403
tors. eta vs tors. theta energy: -33.269
Dist. restrs. and SS energy: 2.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -317.084166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.084166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.694052 (E_RNA)
where:
Base-Base interactions energy: -187.350
where: short stacking energy: -99.486
Base-Backbone interact. energy: -0.835
local terms energy: -130.508732
where:
bonds (distance) C4'-P energy: -27.040
bonds (distance) P-C4' energy: -34.817
flat angles C4'-P-C4' energy: -24.750
flat angles P-C4'-P energy: -16.592
tors. eta vs tors. theta energy: -27.310
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -355.917413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.917413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.982652 (E_RNA)
where:
Base-Base interactions energy: -232.158
where: short stacking energy: -97.837
Base-Backbone interact. energy: -0.563
local terms energy: -125.261935
where:
bonds (distance) C4'-P energy: -23.051
bonds (distance) P-C4' energy: -28.028
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -19.624
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -292.933919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.933919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.999075 (E_RNA)
where:
Base-Base interactions energy: -189.501
where: short stacking energy: -88.207
Base-Backbone interact. energy: -0.504
local terms energy: -104.994266
where:
bonds (distance) C4'-P energy: -17.080
bonds (distance) P-C4' energy: -31.443
flat angles C4'-P-C4' energy: -19.039
flat angles P-C4'-P energy: -20.211
tors. eta vs tors. theta energy: -17.222
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 2
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -576.073606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.073606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.885366 (E_RNA)
where:
Base-Base interactions energy: -390.481
where: short stacking energy: -175.883
Base-Backbone interact. energy: -0.167
local terms energy: -187.237741
where:
bonds (distance) C4'-P energy: -31.709
bonds (distance) P-C4' energy: -35.071
flat angles C4'-P-C4' energy: -37.501
flat angles P-C4'-P energy: -29.207
tors. eta vs tors. theta energy: -53.750
Dist. restrs. and SS energy: 1.812 (S_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: -554.678546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.678546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.946353 (E_RNA)
where:
Base-Base interactions energy: -383.974
where: short stacking energy: -157.657
Base-Backbone interact. energy: -0.424
local terms energy: -172.548587
where:
bonds (distance) C4'-P energy: -31.199
bonds (distance) P-C4' energy: -37.602
flat angles C4'-P-C4' energy: -30.656
flat angles P-C4'-P energy: -19.852
tors. eta vs tors. theta energy: -53.239
Dist. restrs. and SS energy: 2.268 (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: 1
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -566.894760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.894760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.799932 (E_RNA)
where:
Base-Base interactions energy: -385.409
where: short stacking energy: -170.777
Base-Backbone interact. energy: -0.159
local terms energy: -183.232372
where:
bonds (distance) C4'-P energy: -31.870
bonds (distance) P-C4' energy: -35.879
flat angles C4'-P-C4' energy: -32.002
flat angles P-C4'-P energy: -25.640
tors. eta vs tors. theta energy: -57.841
Dist. restrs. and SS energy: 1.905 (S_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: 440
Temperature: 1.050000
Total energy: -519.993560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.993560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.908537 (E_RNA)
where:
Base-Base interactions energy: -346.113
where: short stacking energy: -154.971
Base-Backbone interact. energy: -2.972
local terms energy: -172.823996
where:
bonds (distance) C4'-P energy: -32.976
bonds (distance) P-C4' energy: -27.561
flat angles C4'-P-C4' energy: -37.363
flat angles P-C4'-P energy: -23.495
tors. eta vs tors. theta energy: -51.429
Dist. restrs. and SS energy: 1.915 (S_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: 440
Temperature: 1.100000
Total energy: -444.678231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.678231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.200818 (E_RNA)
where:
Base-Base interactions energy: -291.290
where: short stacking energy: -119.238
Base-Backbone interact. energy: -0.549
local terms energy: -156.362225
where:
bonds (distance) C4'-P energy: -28.587
bonds (distance) P-C4' energy: -34.189
flat angles C4'-P-C4' energy: -37.573
flat angles P-C4'-P energy: -26.833
tors. eta vs tors. theta energy: -29.181
Dist. restrs. and SS energy: 3.523 (S_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: 440
Temperature: 1.150000
Total energy: -450.034238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.034238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.258411 (E_RNA)
where:
Base-Base interactions energy: -295.791
where: short stacking energy: -144.050
Base-Backbone interact. energy: -1.095
local terms energy: -155.385136
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -35.531
flat angles C4'-P-C4' energy: -24.500
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -41.366
Dist. restrs. and SS energy: 2.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -429.553515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.553515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.761179 (E_RNA)
where:
Base-Base interactions energy: -286.294
where: short stacking energy: -122.231
Base-Backbone interact. energy: -0.731
local terms energy: -144.735961
where:
bonds (distance) C4'-P energy: -32.430
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -31.288
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -317.417513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.417513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.488194 (E_RNA)
where:
Base-Base interactions energy: -194.858
where: short stacking energy: -95.449
Base-Backbone interact. energy: -0.347
local terms energy: -124.282582
where:
bonds (distance) C4'-P energy: -24.663
bonds (distance) P-C4' energy: -34.125
flat angles C4'-P-C4' energy: -28.813
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -15.687
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -350.724176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.724176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.528331 (E_RNA)
where:
Base-Base interactions energy: -241.724
where: short stacking energy: -108.996
Base-Backbone interact. energy: 3.190
local terms energy: -113.993883
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -33.169
flat angles C4'-P-C4' energy: -20.269
flat angles P-C4'-P energy: -14.409
tors. eta vs tors. theta energy: -22.936
Dist. restrs. and SS energy: 1.804 (S_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: 440
Temperature: 1.350000
Total energy: -321.847904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.847904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.688402 (E_RNA)
where:
Base-Base interactions energy: -198.938
where: short stacking energy: -93.115
Base-Backbone interact. energy: -0.157
local terms energy: -125.593609
where:
bonds (distance) C4'-P energy: -30.200
bonds (distance) P-C4' energy: -31.435
flat angles C4'-P-C4' energy: -24.990
flat angles P-C4'-P energy: -22.267
tors. eta vs tors. theta energy: -16.701
Dist. restrs. and SS energy: 2.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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DONE
==================================
temp. level: 1, replica: 2
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -587.018296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.018296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.444494 (E_RNA)
where:
Base-Base interactions energy: -401.291
where: short stacking energy: -181.057
Base-Backbone interact. energy: -0.490
local terms energy: -189.308219
where:
bonds (distance) C4'-P energy: -28.828
bonds (distance) P-C4' energy: -38.123
flat angles C4'-P-C4' energy: -36.930
flat angles P-C4'-P energy: -29.330
tors. eta vs tors. theta energy: -56.097
Dist. restrs. and SS energy: 3.426 (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: 441
Temperature: 0.950000
Total energy: -565.660397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.660397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.609401 (E_RNA)
where:
Base-Base interactions energy: -381.150
where: short stacking energy: -166.470
Base-Backbone interact. energy: -0.870
local terms energy: -185.589421
where:
bonds (distance) C4'-P energy: -34.839
bonds (distance) P-C4' energy: -37.036
flat angles C4'-P-C4' energy: -35.894
flat angles P-C4'-P energy: -27.095
tors. eta vs tors. theta energy: -50.726
Dist. restrs. and SS energy: 1.949 (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: 1
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -554.989038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.989038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.456396 (E_RNA)
where:
Base-Base interactions energy: -375.038
where: short stacking energy: -157.823
Base-Backbone interact. energy: -0.035
local terms energy: -181.383283
where:
bonds (distance) C4'-P energy: -31.258
bonds (distance) P-C4' energy: -33.800
flat angles C4'-P-C4' energy: -38.741
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -55.798
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -470.875589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.875589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.814828 (E_RNA)
where:
Base-Base interactions energy: -318.250
where: short stacking energy: -135.154
Base-Backbone interact. energy: -0.399
local terms energy: -156.166113
where:
bonds (distance) C4'-P energy: -30.669
bonds (distance) P-C4' energy: -33.453
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -22.225
tors. eta vs tors. theta energy: -37.821
Dist. restrs. and SS energy: 3.939 (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: 10
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -503.951883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.951883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.936664 (E_RNA)
where:
Base-Base interactions energy: -338.343
where: short stacking energy: -147.362
Base-Backbone interact. energy: -0.288
local terms energy: -169.707659
where:
bonds (distance) C4'-P energy: -31.303
bonds (distance) P-C4' energy: -35.300
flat angles C4'-P-C4' energy: -38.401
flat angles P-C4'-P energy: -17.356
tors. eta vs tors. theta energy: -47.347
Dist. restrs. and SS energy: 1.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -465.672097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.672097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.351543 (E_RNA)
where:
Base-Base interactions energy: -301.432
where: short stacking energy: -138.693
Base-Backbone interact. energy: -0.360
local terms energy: -166.560142
where:
bonds (distance) C4'-P energy: -33.566
bonds (distance) P-C4' energy: -36.885
flat angles C4'-P-C4' energy: -31.823
flat angles P-C4'-P energy: -19.592
tors. eta vs tors. theta energy: -44.693
Dist. restrs. and SS energy: 2.679 (S_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: 441
Temperature: 1.200000
Total energy: -431.262928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.262928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.495160 (E_RNA)
where:
Base-Base interactions energy: -297.811
where: short stacking energy: -132.541
Base-Backbone interact. energy: -0.143
local terms energy: -135.636517
where:
bonds (distance) C4'-P energy: -30.596
bonds (distance) P-C4' energy: -18.603
flat angles C4'-P-C4' energy: -25.198
flat angles P-C4'-P energy: -18.028
tors. eta vs tors. theta energy: -43.213
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -395.043803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.043803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.941024 (E_RNA)
where:
Base-Base interactions energy: -248.702
where: short stacking energy: -115.451
Base-Backbone interact. energy: -0.161
local terms energy: -147.077814
where:
bonds (distance) C4'-P energy: -31.200
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -39.064
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -32.059
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -271.977899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.977899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.605566 (E_RNA)
where:
Base-Base interactions energy: -158.322
where: short stacking energy: -77.499
Base-Backbone interact. energy: -1.445
local terms energy: -114.838854
where:
bonds (distance) C4'-P energy: -32.488
bonds (distance) P-C4' energy: -24.003
flat angles C4'-P-C4' energy: -24.936
flat angles P-C4'-P energy: -21.433
tors. eta vs tors. theta energy: -11.980
Dist. restrs. and SS energy: 2.628 (S_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: 441
Temperature: 1.350000
Total energy: -345.336935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.336935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.487276 (E_RNA)
where:
Base-Base interactions energy: -217.665
where: short stacking energy: -108.241
Base-Backbone interact. energy: 0.810
local terms energy: -130.747323
where:
bonds (distance) C4'-P energy: -24.957
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -28.047
flat angles P-C4'-P energy: -20.348
tors. eta vs tors. theta energy: -31.958
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)